Charm++: standalone mode (not using charmrun) Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969 CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (4-way SMP). Charm++> cpu topology info is gathered in 0.002 seconds. Info: NAMD 2.10 for MacOSX-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60601 for multicore-darwin-x86_64 Info: Built Tue Dec 9 15:31:59 CST 2014 by jim on melbourne.ks.uiuc.edu Info: 1 NAMD 2.10 MacOSX-x86_64-multicore 1 augenstern zoe Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.016762 s Info: 2418.11 MB of memory in use based on ps Info: Configuration file is lysozyme_wb_heat.conf Info: Working in the current directory /Users/zoe/Documents/Lab/Teaching/Master-UoA/2015-2016/Class08-12.02.2015/3.Heating TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: PERIODIC CELL BASIS 1 48 0 0 Info: PERIODIC CELL BASIS 2 0 53 0 Info: PERIODIC CELL BASIS 3 0 0 45 Info: PERIODIC CELL CENTER 29 25 1 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 1 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME lysozyme_wb_heat.dcd Info: DCD FREQUENCY 50 Info: DCD FIRST STEP 50 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME lysozyme_wb_heat.xst Info: XST FREQUENCY 50 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME lysozyme_wb_heat Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME lysozyme_wb_heat.restart Info: RESTART FREQUENCY 50 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.5 Info: ENERGY OUTPUT STEPS 50 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 500 Info: PRESSURE OUTPUT STEPS 50 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 1 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 5 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: PARTICLE MESH EWALD (PME) ACTIVE Info: PME TOLERANCE 1e-06 Info: PME EWALD COEFFICIENT 0.257952 Info: PME INTERPOLATION ORDER 4 Info: PME GRID DIMENSIONS 48 54 48 Info: PME MAXIMUM GRID SPACING 1 Info: Attempting to read FFTW data from FFTW_NAMD_2.10_MacOSX-x86_64-multicore.txt Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done. Info: Writing FFTW data to FFTW_NAMD_2.10_MacOSX-x86_64-multicore.txt Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1461309287 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB lysozyme_wb.pdb Info: STRUCTURE FILE lysozyme_wb.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES lysozyme_wb_mini.coor Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.144174 Info: TIME FOR READING PDB FILE: 0.0190611 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 9970 ATOMS Info: 7324 BONDS Info: 6217 ANGLES Info: 5187 DIHEDRALS Info: 351 IMPROPERS Info: 0 CROSSTERMS Info: 0 EXCLUSIONS Info: 8969 RIGID BONDS Info: 20941 DEGREES OF FREEDOM Info: 3671 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 3671 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 62414.3 amu Info: TOTAL CHARGE = 8 e Info: MASS DENSITY = 0.905344 g/cm^3 Info: ATOM DENSITY = 0.0870894 atoms/A^3 Info: ***************************** Info: Reading from binary file lysozyme_wb_mini.coor Info: Info: Entering startup at 0.275776 s, 2462.56 MB of memory in use Info: Startup phase 0 took 0.00331807 s, 2462.56 MB of memory in use Info: ADDED 18647 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00831795 s, 2462.71 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Startup phase 2 took 0.00527596 s, 2463.5 MB of memory in use Info: Startup phase 3 took 0.00545692 s, 2463.5 MB of memory in use Info: Startup phase 4 took 0.00598812 s, 2463.5 MB of memory in use Info: Startup phase 5 took 0.00592709 s, 2463.5 MB of memory in use Info: PATCH GRID IS 2 (PERIODIC) BY 3 (PERIODIC) BY 2 (PERIODIC) Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.00213984 0.00343395 -0.000635929 Info: LARGEST PATCH (3) HAS 890 ATOMS Info: TORUS A SIZE 1 USING 0 Info: TORUS B SIZE 1 USING 0 Info: TORUS C SIZE 1 USING 0 Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.00817895 s, 2463.96 MB of memory in use Info: PME using 1 and 1 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 0 Info: PME TRANS LOCATIONS: 0 Info: PME USING 1 GRID NODES AND 1 TRANS NODES Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done. Info: Startup phase 7 took 0.00733805 s, 2464.46 MB of memory in use Info: Startup phase 8 took 0.0064888 s, 2464.46 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00521898 s, 2464.46 MB of memory in use Info: CREATING 245 COMPUTE OBJECTS Info: Startup phase 10 took 0.00940704 s, 2464.46 MB of memory in use Info: Startup phase 11 took 0.00335813 s, 2464.46 MB of memory in use Info: Startup phase 12 took 0.00322795 s, 2465.84 MB of memory in use Info: Finished startup at 0.353278 s, 2465.84 MB of memory in use REINITIALIZING VELOCITIES AT STEP 0 TO 1 KELVIN. TCL: Running for 500 steps PRESSURE: 0 -2099.66 -182.742 84.1621 -182.742 -2394.65 -3.07192 84.1621 -3.07192 -2323.2 GPRESSURE: 0 -2076.27 -175.446 76.2878 -184.266 -2366.99 -23.132 79.0598 15.9932 -2296.02 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 114.4011 351.8164 532.9447 11.2170 -40437.3942 3948.5819 0.0000 0.0000 20.8470 -35457.5861 1.0019 -35478.4331 -35457.2942 1.0019 -2272.5007 -2246.4264 114480.0000 -2272.5007 -2246.4264 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 1.23468 LDB: ============== END OF LOAD BALANCING =============== 1.23473 LDB: =============== DONE WITH MIGRATION ================ 1.23488 LDB: ============= START OF LOAD BALANCING ============== 4.62745 LDB: ============== END OF LOAD BALANCING =============== 4.6275 LDB: =============== DONE WITH MIGRATION ================ 4.62885 PRESSURE: 50 -3681.53 -167.878 70.2202 -167.878 -3988.33 8.9241 70.2202 8.9241 -3874.51 GPRESSURE: 50 -3656.06 -162.833 62.2376 -165.272 -3972.63 22.4004 75.3791 6.17333 -3830.3 PRESSAVG: 50 -2897.3 -148.56 61.3734 -148.56 -3167.25 18.7084 61.3734 18.7084 -3094.72 GPRESSAVG: 50 -2894.93 -147.72 61.7359 -148.468 -3166.11 17.9766 60.9606 20.0838 -3093 Info: Initial time: 1 CPUs 0.0847521 s/step 0.490463 days/ns 2479.93 MB memory ENERGY: 50 112.6767 347.5514 531.0602 11.2500 -40005.2018 3303.4293 0.0000 0.0000 173.9628 -35525.2714 8.3608 -35699.2342 -35525.2446 5.8883 -3848.1229 -3819.6601 114480.0000 -3053.0928 -3051.3485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 50 WRITING COORDINATES TO RESTART FILE AT STEP 50 FINISHED WRITING RESTART COORDINATES The last position output (seq=50) takes 0.004 seconds, 2480.156 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=50) takes 0.004 seconds, 2480.387 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 5.47721 LDB: ============== END OF LOAD BALANCING =============== 5.47725 LDB: =============== DONE WITH MIGRATION ================ 5.47735 LDB: ============= START OF LOAD BALANCING ============== 8.78314 LDB: ============== END OF LOAD BALANCING =============== 8.78319 LDB: =============== DONE WITH MIGRATION ================ 8.78332 PRESSURE: 100 -4154.68 -73.1952 98.0051 -73.1952 -4425.16 5.39981 98.0051 5.39981 -4466.25 GPRESSURE: 100 -4133.23 -72.4132 93.9277 -58.9754 -4391.24 1.95451 89.3528 13.933 -4444.97 PRESSAVG: 100 -3995.72 -126.279 83.1403 -126.279 -4303.75 -14.1415 83.1403 -14.1415 -4250.22 GPRESSAVG: 100 -3994.84 -128.597 83.7704 -126.874 -4301.44 -14.1967 82.9394 -19.1978 -4248.07 Info: Initial time: 1 CPUs 0.0831879 s/step 0.481411 days/ns 2478.34 MB memory ENERGY: 100 113.9897 348.8050 530.1632 11.3900 -39985.4709 3139.0234 0.0000 0.0000 191.9823 -35650.1173 9.2269 -35842.0996 -35649.5984 8.9953 -4348.6979 -4323.1442 114480.0000 -4183.2277 -4181.4496 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 100 WRITING COORDINATES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART COORDINATES The last position output (seq=100) takes 0.007 seconds, 2478.340 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 100 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=100) takes 0.004 seconds, 2478.570 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 14.5076 LDB: ============== END OF LOAD BALANCING =============== 14.5076 LDB: =============== DONE WITH MIGRATION ================ 14.5078 PRESSURE: 150 -3960.56 -157.052 48.9343 -157.052 -4209.85 -0.627784 48.9343 -0.627784 -4219.42 GPRESSURE: 150 -3933.37 -163.143 48.249 -157.87 -4194.11 6.77645 27.4332 -16.2106 -4192.38 PRESSAVG: 150 -4083.17 -101.316 63.8453 -101.316 -4311.63 28.9816 63.8453 28.9816 -4341.72 GPRESSAVG: 150 -4082.28 -98.6302 64.092 -102.024 -4310.8 30.0376 64.3396 29.9886 -4343.99 Info: Initial time: 1 CPUs 0.114346 s/step 0.661724 days/ns 2478.57 MB memory ENERGY: 150 112.1317 348.5867 529.8295 11.2346 -40208.3001 3245.9044 0.0000 0.0000 184.9718 -35775.6415 8.8899 -35960.6133 -35775.0486 9.0842 -4129.9433 -4106.6193 114480.0000 -4245.5093 -4245.6908 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 150 WRITING COORDINATES TO RESTART FILE AT STEP 150 FINISHED WRITING RESTART COORDINATES The last position output (seq=150) takes 0.004 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 150 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=150) takes 0.004 seconds, 2478.570 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 18.6724 LDB: ============== END OF LOAD BALANCING =============== 18.6725 LDB: =============== DONE WITH MIGRATION ================ 18.6726 PRESSURE: 200 -3913.08 -110.07 41.4077 -110.07 -4109.57 28.949 41.4077 28.949 -4114.59 GPRESSURE: 200 -3886.88 -95.0045 40.3619 -137.356 -4080.43 25.7333 37.0258 42.1446 -4098.55 PRESSAVG: 200 -3880.31 -164.776 32.2109 -164.776 -4148.39 26.2673 32.2109 26.2673 -4117.56 GPRESSAVG: 200 -3881.89 -167.517 32.433 -163.714 -4150.02 25.2674 33.8452 27.6081 -4116.31 Info: Benchmark time: 1 CPUs 0.0833133 s/step 0.482137 days/ns 2478.57 MB memory ENERGY: 200 114.1207 347.3698 528.6423 11.2559 -40395.1129 3327.3818 0.0000 0.0000 172.6020 -35893.7403 8.2954 -36066.3423 -35893.0924 8.5940 -4045.7463 -4021.9501 114480.0000 -4048.7523 -4049.4057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 200 WRITING COORDINATES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART COORDINATES The last position output (seq=200) takes 0.005 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 200 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=200) takes 0.005 seconds, 2478.570 MB of memory in use PRESSURE: 250 -3912.25 -188.281 -4.69397 -188.281 -4088.89 -2.95289 -4.69397 -2.95289 -4073.88 GPRESSURE: 250 -3883.09 -167.693 11.6585 -214.674 -4060.16 -4.7134 -4.02945 -1.10867 -4057.83 PRESSAVG: 250 -3866.62 -155.514 41.1134 -155.514 -4060.79 2.68307 41.1134 2.68307 -4047.71 GPRESSAVG: 250 -3866.07 -154.616 39.3041 -155.454 -4060.74 1.24173 41.3137 4.03528 -4048.75 Info: Benchmark time: 1 CPUs 0.0839457 s/step 0.485797 days/ns 2478.57 MB memory ENERGY: 250 111.4235 343.3739 528.9980 11.4086 -40494.3503 3340.0851 0.0000 0.0000 157.5554 -36001.5058 7.5723 -36159.0612 -36000.8143 7.9646 -4025.0092 -4000.3574 114480.0000 -3991.7051 -3991.8529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 250 WRITING COORDINATES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART COORDINATES The last position output (seq=250) takes 0.004 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 250 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=250) takes 0.004 seconds, 2478.570 MB of memory in use PRESSURE: 300 -4026.81 -113.15 86.0519 -113.15 -4118.21 -15.3906 86.0519 -15.3906 -4034.93 GPRESSURE: 300 -3997.07 -118.658 86.7357 -102.27 -4096.09 -11.9661 74.0095 -26.0539 -4009.85 PRESSAVG: 300 -3939.03 -149.855 38.2632 -149.855 -4067.72 -21.9364 38.2632 -21.9364 -4061.83 GPRESSAVG: 300 -3939.18 -151.267 39.6354 -149.797 -4066.66 -19.0063 37.033 -25.0922 -4062.78 Info: Benchmark time: 1 CPUs 0.0811835 s/step 0.469812 days/ns 2478.57 MB memory ENERGY: 300 113.2642 345.1758 528.8957 11.2275 -40571.2025 3343.6013 0.0000 0.0000 137.9466 -36091.0914 6.6299 -36229.0380 -36090.5428 6.9935 -4059.9812 -4034.3375 114480.0000 -4022.8572 -4022.8763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 300 WRITING COORDINATES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART COORDINATES The last position output (seq=300) takes 0.005 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350 -4034.52 -172.148 98.9332 -172.148 -4122.63 -38.0322 98.9332 -38.0322 -4081.78 GPRESSURE: 350 -4006.77 -162.814 112.442 -179.478 -4099.94 -38.8234 87.2316 -45.9408 -4053.87 PRESSAVG: 350 -4012.18 -163.516 97.368 -163.516 -4112.41 -11.2954 97.368 -11.2954 -4069.07 GPRESSAVG: 350 -4012.88 -162.12 96.8411 -164.277 -4112.04 -11.6827 98.105 -10.3876 -4069.29 Info: Benchmark time: 1 CPUs 0.0836123 s/step 0.483868 days/ns 2478.57 MB memory ENERGY: 350 112.0263 342.5328 529.2522 11.7919 -40639.8659 3350.5221 0.0000 0.0000 126.1760 -36167.5647 6.0641 -36293.7406 -36167.0575 6.3306 -4079.6428 -4053.5259 114480.0000 -4064.5537 -4064.7356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 350 WRITING COORDINATES TO RESTART FILE AT STEP 350 FINISHED WRITING RESTART COORDINATES The last position output (seq=350) takes 0.005 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 400 -4008.93 -167.228 70.882 -167.228 -4068.27 14.0393 70.882 14.0393 -4060.14 GPRESSURE: 400 -3977.89 -175.597 60.7785 -173.509 -4037.09 16.3655 65.25 11.8749 -4042.5 PRESSAVG: 400 -3998.54 -188.619 82.5776 -188.619 -4083.33 -14.1262 82.5776 -14.1262 -4015.27 GPRESSAVG: 400 -3997.45 -190.426 83.1052 -187.32 -4083.01 -17.537 82.9879 -12.3315 -4016.4 Info: Benchmark time: 1 CPUs 0.080072 s/step 0.46338 days/ns 2478.57 MB memory ENERGY: 400 112.7369 344.6495 530.4191 10.8783 -40742.2846 3388.1214 0.0000 0.0000 119.8935 -36235.5860 5.7622 -36355.4795 -36235.0348 5.8920 -4045.7811 -4019.1605 114480.0000 -4032.3784 -4032.2891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 400 WRITING COORDINATES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART COORDINATES The last position output (seq=400) takes 0.004 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450 -4032.66 -134.752 64.4333 -134.752 -4126.16 -66.056 64.4333 -66.056 -4041.97 GPRESSURE: 450 -4008.67 -137.495 41.3716 -143.317 -4094.24 -65.9455 85.4119 -55.804 -4017.14 PRESSAVG: 450 -3989.48 -133.33 83.0938 -133.33 -4058.41 -7.34841 83.0938 -7.34841 -4004.73 GPRESSAVG: 450 -3990.32 -133.255 83.6179 -135.507 -4057.7 -5.02209 82.5513 -9.53535 -4004.09 Info: Benchmark time: 1 CPUs 0.0834167 s/step 0.482736 days/ns 2478.57 MB memory ENERGY: 450 112.1480 345.0562 532.0387 11.0875 -40820.3323 3400.1656 0.0000 0.0000 118.4946 -36301.3416 5.6950 -36419.8363 -36300.8987 5.7342 -4066.9274 -4040.0158 114480.0000 -4017.5414 -4017.3690 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 450 WRITING COORDINATES TO RESTART FILE AT STEP 450 FINISHED WRITING RESTART COORDINATES The last position output (seq=450) takes 0.007 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 500 -4065.4 -150.218 61.6648 -150.218 -4066.49 -83.2059 61.6648 -83.2059 -4056.55 GPRESSURE: 500 -4045.28 -141.69 60.0976 -162.683 -4050.42 -73.8432 74.3867 -74.7194 -4012.85 PRESSAVG: 500 -4040.98 -145.911 77.3439 -145.911 -4075.16 -29.6418 77.3439 -29.6418 -3996.19 GPRESSAVG: 500 -4041.12 -144.481 76.9425 -144.34 -4076.19 -30.9458 78.2438 -29.6243 -3994.33 TIMING: 500 CPU: 43.1016, 0.0858005/step Wall: 43.1016, 0.0858005/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 112.8423 345.9818 527.7520 10.9510 -40883.6521 3414.2780 0.0000 0.0000 108.5876 -36363.2593 5.2188 -36471.8468 -36362.8606 5.5185 -4062.8143 -4036.1812 114480.0000 -4037.4439 -4037.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.004 seconds, 2478.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 10 TCL: Writing to files with basename md.10. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500 WRITING COORDINATES TO OUTPUT FILE AT STEP 500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 500 TCL: Running for 500 steps PRESSURE: 500 -4064.53 -150.809 61.9874 -150.809 -4066.62 -83.1833 61.9874 -83.1833 -4056.73 GPRESSURE: 500 -4045.55 -141.655 60.1311 -162.649 -4050.64 -73.8085 74.4202 -74.6847 -4013.11 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500 112.8423 345.9818 527.7520 10.9510 -40883.6521 3414.2780 0.0000 0.0000 108.5847 -36363.2621 5.2187 -36471.8468 -36362.2230 5.2187 -4062.6292 -4036.4345 114480.0000 -4062.6292 -4036.4345 PRESSURE: 550 -4082.05 -123.815 145.504 -123.815 -4091.66 -48.2852 145.504 -48.2852 -4079.77 GPRESSURE: 550 -4038.39 -112.55 132.46 -135.517 -4068.17 -35.6463 136.304 -50.8551 -4064.69 PRESSAVG: 550 -3972.4 -121.253 117.516 -121.253 -4062.7 -66.2358 117.516 -66.2358 -4003.72 GPRESSAVG: 550 -3970.32 -122.391 119.019 -119.756 -4063.07 -65.9796 115.418 -64.9476 -4004.2 Info: Initial time: 1 CPUs 0.0782072 s/step 0.452588 days/ns 2478.57 MB memory ENERGY: 550 116.1097 349.1686 529.7185 11.8208 -40918.2467 3425.0843 0.0000 0.0000 141.4544 -36344.8905 6.7984 -36486.3449 -36344.7086 6.2138 -4084.4956 -4057.0837 114480.0000 -4012.9368 -4012.5298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 550 WRITING COORDINATES TO RESTART FILE AT STEP 550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 600 -4020.12 -139.71 174.732 -139.71 -4097.04 -49.2334 174.732 -49.2334 -4014.8 GPRESSURE: 600 -3992.8 -122.095 165.124 -161.798 -4066.45 -44.5525 158.045 -44.8091 -4000.57 PRESSAVG: 600 -3999.38 -131.581 128.192 -131.581 -3997.15 -24.2921 128.192 -24.2921 -3997.59 GPRESSAVG: 600 -4000.67 -130.584 126.296 -133.612 -3994.93 -23.0069 131.105 -26.4913 -3998.08 Info: Initial time: 1 CPUs 0.0790277 s/step 0.457336 days/ns 2478.57 MB memory ENERGY: 600 117.8153 355.0210 527.6078 12.1508 -40944.8543 3425.8103 0.0000 0.0000 162.8077 -36343.6413 7.8247 -36506.4490 -36343.2831 7.3874 -4043.9890 -4019.9437 114480.0000 -3998.0383 -3997.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 600 WRITING COORDINATES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 650 -3955.61 -142.94 132.911 -142.94 -4147.24 -48.8227 132.911 -48.8227 -4115.63 GPRESSURE: 650 -3926.42 -131.573 118.218 -155.474 -4115.83 -54.8712 155.029 -68.3074 -4097.5 PRESSAVG: 650 -3999.78 -128.163 133.318 -128.163 -4053.4 -59.572 133.318 -59.572 -4096.73 GPRESSAVG: 650 -3998.44 -125.04 134.792 -128.783 -4054.75 -59.3978 131.529 -60.0501 -4097.26 Info: Initial time: 1 CPUs 0.0772949 s/step 0.447309 days/ns 2478.57 MB memory ENERGY: 650 120.5303 353.8937 528.2943 11.7618 -40979.3537 3440.3446 0.0000 0.0000 175.5238 -36349.0053 8.4359 -36524.5291 -36348.6929 8.1675 -4072.8243 -4046.5829 114480.0000 -4049.9666 -4050.1488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 650 WRITING COORDINATES TO RESTART FILE AT STEP 650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 700 -3850.4 -55.8173 158.499 -55.8173 -3978.63 -35.0252 158.499 -35.0252 -3880.33 GPRESSURE: 700 -3814.89 -25.9422 153.825 -64.9026 -3963.99 -39.626 142.756 -28.4175 -3850.33 PRESSAVG: 700 -3884.41 -98.622 110.03 -98.622 -3999.56 -17.5993 110.03 -17.5993 -3970.36 GPRESSAVG: 700 -3884.16 -99.4466 107.887 -98.3781 -3998.99 -19.202 109.568 -15.7475 -3970.85 Info: Benchmark time: 1 CPUs 0.0812999 s/step 0.470485 days/ns 2478.57 MB memory ENERGY: 700 117.1979 353.8581 527.7876 12.4799 -41031.7866 3479.1071 0.0000 0.0000 179.7041 -36361.6519 8.6368 -36541.3560 -36361.3168 8.5150 -3903.1202 -3876.4034 114480.0000 -3951.4450 -3951.3338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 700 WRITING COORDINATES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 750 -3789.46 -146.087 209.646 -146.087 -3973.15 -46.224 209.646 -46.224 -3933.25 GPRESSURE: 750 -3759.07 -130.898 217.083 -159.323 -3949.93 -55.4763 168.867 2.69136 -3907.37 PRESSAVG: 750 -3839.45 -80.3529 124.269 -80.3529 -3915.27 -5.88866 124.269 -5.88866 -3926.12 GPRESSAVG: 750 -3841.69 -81.8089 123.454 -76.3097 -3914.86 -4.78143 124.893 -5.35446 -3925.98 Info: Benchmark time: 1 CPUs 0.0771574 s/step 0.446513 days/ns 2478.57 MB memory ENERGY: 750 118.2770 365.8435 525.7967 12.5661 -41077.2513 3491.3534 0.0000 0.0000 184.2765 -36379.1382 8.8565 -36563.4147 -36378.4345 8.7435 -3898.6172 -3872.1217 114480.0000 -3893.6138 -3894.1778 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 750 WRITING COORDINATES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 800 -3826.85 -161.73 170.807 -161.73 -4033 -50.7044 170.807 -50.7044 -3987.09 GPRESSURE: 800 -3804.76 -174.394 171.509 -165.822 -4012.09 -43.2124 137.585 -51.4619 -3948.96 PRESSAVG: 800 -3831.53 -133.41 143.819 -133.41 -3895.18 -21.2434 143.819 -21.2434 -3946.5 GPRESSAVG: 800 -3828.78 -134.029 146.534 -135.675 -3896.8 -22.7603 143.394 -20.923 -3948.37 Info: Benchmark time: 1 CPUs 0.0777975 s/step 0.450217 days/ns 2479.08 MB memory ENERGY: 800 121.0770 359.6925 526.2815 12.4364 -41081.2175 3484.8118 0.0000 0.0000 182.5747 -36394.3436 8.7747 -36576.9183 -36393.6127 8.8158 -3948.9793 -3921.9380 114480.0000 -3891.0708 -3891.3172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 800 WRITING COORDINATES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 850 -3801.2 -125.994 130.986 -125.994 -3953.18 -18.8468 130.986 -18.8468 -4003.19 GPRESSURE: 850 -3774.73 -103.541 112.176 -125.376 -3936.61 -2.60946 129.488 -47.3993 -3958.6 PRESSAVG: 850 -3839.71 -122.242 141.488 -122.242 -3982.61 -4.26249 141.488 -4.26249 -3972.19 GPRESSAVG: 850 -3841.37 -121.253 142.605 -122.422 -3982.26 -4.19274 140.822 -5.15339 -3970.96 Info: Benchmark time: 1 CPUs 0.0766921 s/step 0.44382 days/ns 2479.08 MB memory ENERGY: 850 121.6182 362.4705 527.6736 12.9092 -41103.9421 3492.7724 0.0000 0.0000 179.0873 -36407.4110 8.6071 -36586.4983 -36406.7696 8.7642 -3919.1894 -3889.9788 114480.0000 -3931.5053 -3931.5286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 850 WRITING COORDINATES TO RESTART FILE AT STEP 850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 900 -3819.7 -163.309 84.7753 -163.309 -3899.11 5.00107 84.7753 5.00107 -4038.1 GPRESSURE: 900 -3788.77 -146.764 63.9437 -119.427 -3864.67 8.25092 74.6016 26.6826 -4023.52 PRESSAVG: 900 -3827.85 -122.482 103.21 -122.482 -3818.76 -29.3525 103.21 -29.3525 -4000.84 GPRESSAVG: 900 -3827.99 -123.532 100.306 -121.459 -3818.72 -26.9885 104.495 -29.7958 -4000.93 Info: Benchmark time: 1 CPUs 0.0793858 s/step 0.459409 days/ns 2478.57 MB memory ENERGY: 900 122.3877 361.9941 528.6116 12.0604 -41145.5534 3527.4245 0.0000 0.0000 181.9367 -36411.1383 8.7441 -36593.0751 -36410.6077 8.7097 -3918.9720 -3892.3191 114480.0000 -3882.4856 -3882.5454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 900 WRITING COORDINATES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 950 -3799.19 -55.0699 63.8471 -55.0699 -3834.01 -13.259 63.8471 -13.259 -3956.02 GPRESSURE: 950 -3762.57 -71.4545 44.5369 -71.7745 -3813.7 0.508282 58.2153 -51.2238 -3939.08 PRESSAVG: 950 -3769.73 -85.7715 95.7844 -85.7715 -3900.68 -6.81549 95.7844 -6.81549 -3971.76 GPRESSAVG: 950 -3767.85 -87.1112 95.7985 -83.7269 -3902.44 -7.60255 96.9593 -6.04343 -3971.96 Info: Benchmark time: 1 CPUs 0.0813526 s/step 0.470791 days/ns 2478.57 MB memory ENERGY: 950 120.4223 365.5111 525.8592 12.9440 -41150.6862 3521.3313 0.0000 0.0000 183.2851 -36421.3332 8.8089 -36604.6183 -36420.6605 8.7766 -3863.0720 -3838.4489 114480.0000 -3880.7226 -3880.7504 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 950 WRITING COORDINATES TO RESTART FILE AT STEP 950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1000 -3873.52 -136.421 68.2791 -136.421 -3969.77 -21.7549 68.2791 -21.7549 -4113.46 GPRESSURE: 1000 -3833.47 -135.547 83.0336 -135.585 -3960.02 -5.20702 70.0507 -25.1386 -4082.94 PRESSAVG: 1000 -3838.13 -95.2409 126.479 -95.2409 -3878.46 -59.5191 126.479 -59.5191 -3938.49 GPRESSAVG: 1000 -3837.87 -94.64 126.812 -100.163 -3878.23 -61.218 125.462 -60.3886 -3938.06 TIMING: 1000 CPU: 82.5058, 0.0784668/step Wall: 82.5058, 0.0784668/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 124.8682 365.3536 527.8461 13.5048 -41157.1712 3511.3226 0.0000 0.0000 184.7337 -36429.5422 8.8785 -36614.2759 -36428.7530 8.8741 -3985.5836 -3958.8121 114480.0000 -3885.0270 -3884.7192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 20 TCL: Writing to files with basename md.20. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1000 WRITING COORDINATES TO OUTPUT FILE AT STEP 1000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1000 TCL: Running for 500 steps PRESSURE: 1000 -3872.59 -133.456 68.0265 -133.456 -3973.75 -19.8791 68.0265 -19.8791 -4113.46 GPRESSURE: 1000 -3833.62 -135.573 83.1043 -135.612 -3960.12 -5.15881 70.1214 -25.0904 -4082.81 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1000 124.8682 365.3536 527.8461 13.5048 -41157.1712 3511.3226 0.0000 0.0000 184.7066 -36429.5693 8.8772 -36614.2759 -36428.7318 8.8772 -3986.5992 -3958.8508 114480.0000 -3986.5992 -3958.8508 PRESSURE: 1050 -3952.79 -199.165 255.902 -199.165 -3855.24 -102.245 255.902 -102.245 -4056.68 GPRESSURE: 1050 -3919.48 -184.332 274.178 -183.884 -3816.54 -82.8115 262.007 -100.423 -4045.35 PRESSAVG: 1050 -3866.45 -103.947 124.284 -103.947 -3900.98 -52.5464 124.284 -52.5464 -4022.18 GPRESSAVG: 1050 -3867.71 -101.276 125.218 -100.918 -3899.56 -51.2588 123.738 -54.1906 -4023.89 Info: Initial time: 1 CPUs 0.0749504 s/step 0.433741 days/ns 2478.57 MB memory ENERGY: 1050 129.0996 364.5002 529.5545 12.9286 -41132.7422 3508.9422 0.0000 0.0000 233.0459 -36354.6711 11.2004 -36587.7170 -36354.1349 10.2579 -3954.9033 -3927.1228 114480.0000 -3929.8692 -3930.3839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1050 WRITING COORDINATES TO RESTART FILE AT STEP 1050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1100 -3872.36 -50.0123 145.383 -50.0123 -3824.35 -18.3375 145.383 -18.3375 -3857.12 GPRESSURE: 1100 -3835.36 -45.4058 109.157 -42.6987 -3807.44 -17.3087 202.952 -22.1906 -3833.93 PRESSAVG: 1100 -3792.22 -129.421 155.694 -129.421 -3890.55 -71.0143 155.694 -71.0143 -3946.75 GPRESSAVG: 1100 -3791.52 -132.079 154.43 -130.056 -3892.72 -69.2997 155.635 -72.0809 -3946.37 Info: Initial time: 1 CPUs 0.0778716 s/step 0.450646 days/ns 2478.57 MB memory ENERGY: 1100 125.0684 373.7861 528.9363 13.6069 -41118.4491 3509.1529 0.0000 0.0000 257.1240 -36310.7745 12.3576 -36567.8985 -36310.5695 11.7625 -3851.2767 -3825.5765 114480.0000 -3876.5065 -3876.8725 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1100 WRITING COORDINATES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1150 -3943.56 -193.847 193.901 -193.847 -3793.64 63.0989 193.901 63.0989 -4009 GPRESSURE: 1150 -3946.86 -230.249 142.265 -185.8 -3755.46 38.9953 207.477 54.5671 -3967.09 PRESSAVG: 1150 -3770.25 -84.7565 122.585 -84.7565 -3831.71 -49.4571 122.585 -49.4571 -3900.82 GPRESSAVG: 1150 -3771.77 -86.6841 122.397 -83.9891 -3832.09 -50.8317 123.497 -47.91 -3899.88 Info: Initial time: 1 CPUs 0.0774499 s/step 0.448206 days/ns 2478.57 MB memory ENERGY: 1150 129.5930 378.0531 527.4764 14.0984 -41118.1878 3505.8624 0.0000 0.0000 282.5909 -36280.5136 13.5816 -36563.1045 -36280.1160 13.1099 -3915.3995 -3889.8030 114480.0000 -3834.2566 -3834.5809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1150 WRITING COORDINATES TO RESTART FILE AT STEP 1150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1200 -3706.64 -160.404 73.984 -160.404 -3774.59 44.6246 73.984 44.6246 -3675.71 GPRESSURE: 1200 -3646.1 -150.287 79.4162 -123.685 -3755.61 96.9879 48.6507 5.63291 -3664.63 PRESSAVG: 1200 -3735.33 -74.6155 118.448 -74.6155 -3772.84 -36.3077 118.448 -36.3077 -3811.8 GPRESSAVG: 1200 -3733.78 -74.9662 119.648 -73.4065 -3771.76 -36.7617 118.996 -35.7551 -3814.07 Info: Benchmark time: 1 CPUs 0.075687 s/step 0.438004 days/ns 2478.57 MB memory ENERGY: 1200 125.3318 379.7285 529.4459 12.8321 -41158.8150 3555.4156 0.0000 0.0000 296.7169 -36259.3440 14.2605 -36556.0610 -36258.3587 13.9981 -3718.9772 -3688.7823 114480.0000 -3773.3213 -3773.2037 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1200 WRITING COORDINATES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1250 -3781.64 -132.539 124.478 -132.539 -3755.65 -54.567 124.478 -54.567 -3910.23 GPRESSURE: 1250 -3746.28 -121.953 121.018 -118.517 -3741.86 -63.9633 108.335 -57.0981 -3866.86 PRESSAVG: 1250 -3790.84 -110.285 83.7115 -110.285 -3797.04 -69.0727 83.7115 -69.0727 -3779.43 GPRESSAVG: 1250 -3790.16 -111.619 86.3614 -110.323 -3798.61 -67.5229 80.3537 -68.2982 -3778.87 Info: Benchmark time: 1 CPUs 0.0761494 s/step 0.440679 days/ns 2478.57 MB memory ENERGY: 1250 126.5929 380.8094 529.2062 14.3646 -41138.6236 3533.9820 0.0000 0.0000 310.4326 -36243.2359 14.9197 -36553.6686 -36242.3748 14.6001 -3815.8383 -3785.0014 114480.0000 -3789.1032 -3789.2115 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1250 WRITING COORDINATES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1300 -3848.08 -47.816 92.1091 -47.816 -3814.7 -112.431 92.1091 -112.431 -3856.38 GPRESSURE: 1300 -3801.72 -26.7197 77.4623 -58.9421 -3799.16 -122.152 105.545 -152.693 -3832.68 PRESSAVG: 1300 -3739.49 -70.7034 100.454 -70.7034 -3790.09 -53.8193 100.454 -53.8193 -3842.11 GPRESSAVG: 1300 -3740.42 -67.0457 99.3262 -70.0353 -3788.18 -56.4499 101.037 -52.8147 -3842.64 Info: Benchmark time: 1 CPUs 0.0756019 s/step 0.437511 days/ns 2478.57 MB memory ENERGY: 1300 132.3837 379.8277 529.3569 15.5957 -41147.7665 3533.5907 0.0000 0.0000 317.5704 -36239.4414 15.2628 -36557.0118 -36238.4199 15.1725 -3839.7180 -3811.1857 114480.0000 -3790.5645 -3790.4130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1300 WRITING COORDINATES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1350 -3828.68 -143.49 20.0688 -143.49 -3821.91 -74.4717 20.0688 -74.4717 -3827.31 GPRESSURE: 1350 -3820.27 -128.094 59.3022 -155.581 -3814.14 -70.6169 23.8432 -82.9765 -3755.73 PRESSAVG: 1350 -3765.67 -114.235 115.573 -114.235 -3814.34 -32.0139 115.573 -32.0139 -3814.82 GPRESSAVG: 1350 -3765.13 -115.841 115.355 -114.521 -3813.93 -30.6623 117.937 -33.9205 -3816.04 Info: Benchmark time: 1 CPUs 0.075596 s/step 0.437477 days/ns 2478.57 MB memory ENERGY: 1350 132.8933 377.5947 530.8383 12.8359 -41145.5153 3537.8831 0.0000 0.0000 321.7528 -36231.7171 15.4638 -36553.4699 -36230.6822 15.4747 -3825.9648 -3796.7165 114480.0000 -3798.2769 -3798.3672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1350 WRITING COORDINATES TO RESTART FILE AT STEP 1350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1400 -3938.52 -83.7841 131.454 -83.7841 -3867.79 -37.9119 131.454 -37.9119 -4010.82 GPRESSURE: 1400 -3940.78 -78.8997 168.004 -58.6742 -3824.38 -30.8667 128.875 -46.9579 -3973.82 PRESSAVG: 1400 -3816.96 -121.247 121.513 -121.247 -3816.33 -68.7864 121.513 -68.7864 -3847.52 GPRESSAVG: 1400 -3817.63 -121.136 124.495 -119.644 -3817.53 -69.6571 122.122 -66.8952 -3846.04 Info: Benchmark time: 1 CPUs 0.0755112 s/step 0.436986 days/ns 2478.57 MB memory ENERGY: 1400 131.6683 383.3771 529.7507 12.7750 -41118.7650 3507.3886 0.0000 0.0000 326.5239 -36227.2813 15.6931 -36553.8052 -36226.3938 15.6789 -3939.0416 -3912.9909 114480.0000 -3826.9377 -3827.0675 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1400 WRITING COORDINATES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1450 -3872.76 -113.67 68.974 -113.67 -3946.61 -64.2194 68.974 -64.2194 -3680.57 GPRESSURE: 1450 -3840.79 -115.207 21.1592 -125.863 -3919.57 -42.2791 62.7987 -67.6906 -3653.85 PRESSAVG: 1450 -3801.16 -105.378 113.59 -105.378 -3857.24 -6.95074 113.59 -6.95074 -3807.87 GPRESSAVG: 1450 -3801.69 -105.293 108.989 -106.896 -3855.12 -5.25837 111.91 -7.51789 -3809.99 Info: Benchmark time: 1 CPUs 0.0761353 s/step 0.440598 days/ns 2478.57 MB memory ENERGY: 1450 133.8081 390.3158 530.3478 15.6746 -41167.5353 3532.3829 0.0000 0.0000 333.8728 -36231.1333 16.0463 -36565.0061 -36229.7427 15.8885 -3833.3154 -3804.7353 114480.0000 -3822.0909 -3822.2689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1450 WRITING COORDINATES TO RESTART FILE AT STEP 1450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1500 -3790.03 -115.612 117.802 -115.612 -3755.19 21.8156 117.802 21.8156 -3732.77 GPRESSURE: 1500 -3762.46 -103.087 152.687 -109.022 -3722.87 38.7681 95.5774 -12.5073 -3688.82 PRESSAVG: 1500 -3868.73 -112.111 138.412 -112.111 -3806.3 -11.5374 138.412 -11.5374 -3815.29 GPRESSAVG: 1500 -3869.22 -114.837 143.031 -110.123 -3809.78 -11.9378 137.187 -13.0801 -3811.47 TIMING: 1500 CPU: 121.142, 0.0768408/step Wall: 121.142, 0.0768408/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 128.1576 384.9781 532.5232 14.0007 -41145.4161 3526.6760 0.0000 0.0000 335.2786 -36223.8020 16.1138 -36559.0805 -36222.3389 16.1014 -3759.3277 -3724.7190 114480.0000 -3830.1093 -3830.1558 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 30 TCL: Writing to files with basename md.30. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 1500 WRITING COORDINATES TO OUTPUT FILE AT STEP 1500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 1500 TCL: Running for 500 steps PRESSURE: 1500 -3789.04 -117.373 110.59 -117.373 -3750.65 22.8337 110.59 22.8337 -3726.8 GPRESSURE: 1500 -3762.12 -103.407 152.574 -109.342 -3722.84 38.8482 95.464 -12.4272 -3688.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1500 128.1576 384.9781 532.5232 14.0007 -41145.4161 3526.6760 0.0000 0.0000 335.2234 -36223.8571 16.1112 -36559.0805 -36222.6692 16.1112 -3755.4983 -3724.6065 114480.0000 -3755.4983 -3724.6065 PRESSURE: 1550 -3908.13 -144.66 17.8992 -144.66 -3845.3 -71.4783 17.8992 -71.4783 -4016.05 GPRESSURE: 1550 -3885.79 -141.711 22.4129 -133.529 -3817.5 -55.1065 29.6319 -87.087 -3998 PRESSAVG: 1550 -3764.29 -110.601 51.613 -110.601 -3774.71 3.14176 51.613 3.14176 -3718.62 GPRESSAVG: 1550 -3766.03 -106.854 47.344 -109.549 -3772.52 4.80304 52.8993 2.92402 -3719.28 Info: Initial time: 1 CPUs 0.0760148 s/step 0.4399 days/ns 2478.57 MB memory ENERGY: 1550 134.3097 392.0799 532.2913 13.3039 -41100.6237 3501.7867 0.0000 0.0000 384.6579 -36142.1943 18.4871 -36526.8522 -36141.0328 17.6158 -3923.1615 -3900.4276 114480.0000 -3752.5380 -3752.6092 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1550 WRITING COORDINATES TO RESTART FILE AT STEP 1550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1600 -3950.46 -69.689 140.259 -69.689 -3927.9 -10.3273 140.259 -10.3273 -3922 GPRESSURE: 1600 -3908.31 -75.2305 162.645 -35.3902 -3881.85 19.1528 135.865 -8.39809 -3919.62 PRESSAVG: 1600 -3801.77 -74.6693 133.039 -74.6693 -3827.08 34.0673 133.039 34.0673 -3848.5 GPRESSAVG: 1600 -3800.97 -74.3162 133.291 -76.8209 -3829.9 33.183 132.249 34.1287 -3847.28 Info: Initial time: 1 CPUs 0.0779037 s/step 0.450832 days/ns 2478.57 MB memory ENERGY: 1600 134.9355 388.8575 530.5152 16.8459 -41045.0891 3476.5036 0.0000 0.0000 415.6965 -36081.7348 19.9788 -36497.4313 -36080.9691 19.3339 -3933.4541 -3903.2606 114480.0000 -3825.7849 -3826.0505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1600 WRITING COORDINATES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1650 -3737.73 -65.1025 94.2718 -65.1025 -3707.02 -7.0956 94.2718 -7.0956 -3756.71 GPRESSURE: 1650 -3748.92 -124.583 131.47 -17.3253 -3621.92 42.1365 61.7948 -36.1223 -3730.81 PRESSAVG: 1650 -3818.59 -126.83 118.628 -126.83 -3720.77 -26.1446 118.628 -26.1446 -3719.28 GPRESSAVG: 1650 -3820.3 -126.85 119.89 -127.118 -3716.88 -23.014 117.522 -26.2943 -3720.89 Info: Initial time: 1 CPUs 0.0777926 s/step 0.450189 days/ns 2478.57 MB memory ENERGY: 1650 130.7972 401.4192 534.3311 16.9176 -41054.3005 3492.2832 0.0000 0.0000 434.7895 -36043.7626 20.8964 -36478.5521 -36042.0268 20.5806 -3733.8200 -3700.5493 114480.0000 -3752.8820 -3752.6914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1650 WRITING COORDINATES TO RESTART FILE AT STEP 1650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1700 -3808.02 -100.143 156.403 -100.143 -3426.45 -31.9961 156.403 -31.9961 -3889.96 GPRESSURE: 1700 -3775.64 -134.226 187.746 -66.767 -3420.13 -77.6364 154.83 -53.9344 -3842.53 PRESSAVG: 1700 -3711.95 -78.8696 131.655 -78.8696 -3717.91 19.1342 131.655 19.1342 -3803.21 GPRESSAVG: 1700 -3711.08 -77.7258 131.76 -79.9711 -3720.95 13.8361 134.026 22.1789 -3802.47 Info: Benchmark time: 1 CPUs 0.0762628 s/step 0.441336 days/ns 2478.57 MB memory ENERGY: 1700 132.4746 408.5492 534.3589 14.5343 -41046.4395 3484.4257 0.0000 0.0000 457.1737 -36014.9230 21.9722 -36472.0968 -36013.7938 21.4837 -3708.1433 -3679.4304 114480.0000 -3744.3568 -3744.8312 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1700 WRITING COORDINATES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1750 -3812.63 -80.563 52.1778 -80.563 -3753.06 -33.241 52.1778 -33.241 -3723.75 GPRESSURE: 1750 -3818.27 -38.4884 67.4134 -81.6342 -3734.18 -4.88635 22.4936 -12.8446 -3655.1 PRESSAVG: 1750 -3814.2 -88.7113 86.3503 -88.7113 -3820.37 -5.27407 86.3503 -5.27407 -3799.32 GPRESSAVG: 1750 -3814.84 -88.5841 83.8114 -87.9303 -3821.54 -3.61342 85.7843 -7.1861 -3797.48 Info: Benchmark time: 1 CPUs 0.0783861 s/step 0.453623 days/ns 2478.57 MB memory ENERGY: 1750 139.3472 408.3697 534.4541 14.8230 -41048.1732 3492.5779 0.0000 0.0000 463.4179 -35995.1836 22.2723 -36458.6014 -35994.5006 22.1414 -3763.1444 -3735.8515 114480.0000 -3811.2974 -3811.2851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1750 WRITING COORDINATES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1800 -3576.08 -95.5629 45.4124 -95.5629 -3556.97 73.9643 45.4124 73.9643 -3623.15 GPRESSURE: 1800 -3575.76 -135.277 -2.12529 -136.032 -3540.03 113.805 66.0118 49.1856 -3558.25 PRESSAVG: 1800 -3625.05 -69.7799 107.211 -69.7799 -3702.9 13.6258 107.211 13.6258 -3689.07 GPRESSAVG: 1800 -3624.87 -68.1884 109.922 -72.4744 -3701.53 15.677 110.406 11.8626 -3690.79 Info: Benchmark time: 1 CPUs 0.0789907 s/step 0.457122 days/ns 2478.57 MB memory ENERGY: 1800 132.9823 405.3183 535.8643 16.1320 -41072.7291 3522.1569 0.0000 0.0000 478.2628 -35982.0124 22.9858 -36460.2753 -35980.2172 22.6275 -3585.4012 -3558.0110 114480.0000 -3672.3410 -3672.3961 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1800 WRITING COORDINATES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1850 -3918.98 -108.854 115.396 -108.854 -3716.9 -108.899 115.396 -108.899 -3712.69 GPRESSURE: 1850 -3911.89 -115.825 129.937 -118.717 -3678.28 -114.039 109.98 -51.5326 -3679.1 PRESSAVG: 1850 -3798.62 -93.2646 139.115 -93.2646 -3688.16 -33.8711 139.115 -33.8711 -3734.54 GPRESSAVG: 1850 -3798.66 -95.2129 137.535 -87.7547 -3688.71 -36.6653 138.251 -30.4241 -3735.56 Info: Benchmark time: 1 CPUs 0.0784645 s/step 0.454077 days/ns 2478.57 MB memory ENERGY: 1850 143.1143 405.7462 532.2868 13.7551 -41030.2769 3483.2022 0.0000 0.0000 485.9216 -35966.2508 23.3539 -36452.1723 -35963.8113 23.1422 -3782.8584 -3756.4240 114480.0000 -3740.4425 -3740.9759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1850 WRITING COORDINATES TO RESTART FILE AT STEP 1850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1900 -3686.71 -117.722 244.124 -117.722 -3608.17 -39.3805 244.124 -39.3805 -3864.29 GPRESSURE: 1900 -3626.52 -118.368 253.445 -134.598 -3586.4 -50.2749 225.017 -49.3352 -3858.87 PRESSAVG: 1900 -3696.77 -133.319 58.759 -133.319 -3731.75 -7.28811 58.759 -7.28811 -3856.78 GPRESSAVG: 1900 -3693.78 -133.725 61.1409 -137.627 -3731.27 -8.9103 53.9987 -10.4946 -3859.78 Info: Benchmark time: 1 CPUs 0.0769851 s/step 0.445516 days/ns 2478.57 MB memory ENERGY: 1900 138.8309 403.3035 532.4373 15.3623 -41062.2757 3527.4291 0.0000 0.0000 485.1847 -35959.7277 23.3185 -36444.9124 -35957.2885 23.3264 -3719.7220 -3690.5931 114480.0000 -3761.7685 -3761.6094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1900 WRITING COORDINATES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1950 -3953.03 -211.31 34.7547 -211.31 -3723.45 84.3445 34.7547 84.3445 -3853.77 GPRESSURE: 1950 -3916.31 -205.824 -2.78022 -194.362 -3684.31 89.9141 51.3277 68.3288 -3852.63 PRESSAVG: 1950 -3783.41 -120.989 174.374 -120.989 -3651.18 51.7944 174.374 51.7944 -3800.51 GPRESSAVG: 1950 -3787.15 -121.875 172.025 -123.927 -3653 54.3042 176.851 49.7758 -3796.23 Info: Benchmark time: 1 CPUs 0.0771619 s/step 0.446539 days/ns 2478.57 MB memory ENERGY: 1950 140.0118 411.3512 534.2409 14.4259 -41074.4600 3526.3912 0.0000 0.0000 497.4830 -35950.5559 23.9095 -36448.0389 -35948.3152 23.7989 -3843.4174 -3817.7505 114480.0000 -3745.0313 -3745.4582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 1950 WRITING COORDINATES TO RESTART FILE AT STEP 1950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2000 -3711.43 -240.052 186.913 -240.052 -3681.7 -20.6244 186.913 -20.6244 -3779.24 GPRESSURE: 2000 -3698.43 -206.573 107.755 -244.17 -3643.1 -58.1217 207.396 54.3355 -3736.25 PRESSAVG: 2000 -3746.36 -132.824 108.571 -132.824 -3634.48 -36.5702 108.571 -36.5702 -3674.36 GPRESSAVG: 2000 -3747.95 -131.649 111.109 -126.581 -3631.33 -37.6619 106.689 -34.3461 -3676.8 TIMING: 2000 CPU: 160.117, 0.0775938/step Wall: 160.117, 0.0775938/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 136.0704 409.8058 535.4068 13.5897 -41069.3136 3525.6757 0.0000 0.0000 507.0734 -35941.6918 24.3705 -36448.7651 -35939.0315 24.1282 -3724.1267 -3692.5948 114480.0000 -3685.0679 -3685.3598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 40 TCL: Writing to files with basename md.40. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2000 WRITING COORDINATES TO OUTPUT FILE AT STEP 2000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 2000 TCL: Running for 500 steps PRESSURE: 2000 -3708.68 -238.121 186.761 -238.121 -3674.13 -20.5824 186.761 -20.5824 -3780.95 GPRESSURE: 2000 -3697.75 -206.859 108.185 -244.456 -3642.82 -58.0711 207.827 54.386 -3736.15 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000 136.0704 409.8058 535.4068 13.5897 -41069.3136 3525.6757 0.0000 0.0000 506.9901 -35941.7751 24.3665 -36448.7651 -35940.0248 24.3665 -3721.2545 -3692.2416 114480.0000 -3721.2545 -3692.2416 PRESSURE: 2050 -3817.15 -158.051 55.1149 -158.051 -3691.08 35.4504 55.1149 35.4504 -3702.07 GPRESSURE: 2050 -3824.96 -156.722 41.1905 -170.907 -3664.18 67.9424 12.2734 -31.9474 -3636.59 PRESSAVG: 2050 -3646.72 -145.818 127.078 -145.818 -3724.32 45.5278 127.078 45.5278 -3787.76 GPRESSAVG: 2050 -3648.74 -148.749 125.125 -144.405 -3725.56 43.438 127.021 45.7267 -3784.86 Info: Initial time: 1 CPUs 0.0768547 s/step 0.444761 days/ns 2478.57 MB memory ENERGY: 2050 145.0727 413.3878 533.7769 16.3821 -41035.3059 3512.3609 0.0000 0.0000 564.9332 -35849.3923 27.1513 -36414.3256 -35847.2738 25.9719 -3736.7650 -3708.5774 114480.0000 -3719.6006 -3719.7193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2050 WRITING COORDINATES TO RESTART FILE AT STEP 2050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2100 -3718.35 121.875 133.073 121.875 -3726.57 57.7715 133.073 57.7715 -3577.58 GPRESSURE: 2100 -3684.04 91.5685 204.008 158.811 -3700.78 61.4095 86.8981 70.5446 -3557.09 PRESSAVG: 2100 -3733.86 -190.489 112.688 -190.489 -3696.48 66.892 112.688 66.892 -3639.04 GPRESSAVG: 2100 -3726.48 -189.784 109.244 -192.889 -3697.29 72.9595 111.363 61.292 -3646.04 Info: Initial time: 1 CPUs 0.07897 s/step 0.457002 days/ns 2478.57 MB memory ENERGY: 2100 142.0787 417.1808 538.9601 17.0440 -40992.0037 3490.9385 0.0000 0.0000 592.6120 -35793.1896 28.4815 -36385.8016 -35791.4116 27.7664 -3674.1672 -3647.3021 114480.0000 -3689.7959 -3689.9356 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2100 WRITING COORDINATES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 171.942 LDB: ============== END OF LOAD BALANCING =============== 171.942 LDB: =============== DONE WITH MIGRATION ================ 171.942 PRESSURE: 2150 -3497.89 -94.4849 129.622 -94.4849 -3820.02 63.46 129.622 63.46 -3409.09 GPRESSURE: 2150 -3485.46 -130.1 147.362 -167.317 -3761.83 -26.7145 128.401 22.1026 -3394.49 PRESSAVG: 2150 -3734 -86.9909 173.144 -86.9909 -3774.59 -9.50614 173.144 -9.50614 -3732.21 GPRESSAVG: 2150 -3736.91 -88.1133 174.613 -87.0297 -3774.32 -12.3284 175.615 -3.56123 -3729.5 Info: Initial time: 1 CPUs 0.079514 s/step 0.460151 days/ns 2478.57 MB memory ENERGY: 2150 146.7109 422.3647 533.2048 15.5461 -40987.4129 3503.3497 0.0000 0.0000 623.3482 -35742.8886 29.9587 -36366.2368 -35739.9022 28.9825 -3575.6670 -3547.2601 114480.0000 -3746.9331 -3746.9131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2150 WRITING COORDINATES TO RESTART FILE AT STEP 2150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 175.846 LDB: ============== END OF LOAD BALANCING =============== 175.846 LDB: =============== DONE WITH MIGRATION ================ 175.846 PRESSURE: 2200 -3587.61 -77.8592 203.012 -77.8592 -3662.55 61.8186 203.012 61.8186 -3763.74 GPRESSURE: 2200 -3557.24 -90.4374 230.466 -59.0011 -3624.54 45.0508 205.93 13.4683 -3753.46 PRESSAVG: 2200 -3671.02 -120.684 135.915 -120.684 -3524.95 -41.9028 135.915 -41.9028 -3571.88 GPRESSAVG: 2200 -3670.48 -117.909 138.886 -122.451 -3525.95 -46.9183 131.441 -41.1139 -3572.96 Info: Benchmark time: 1 CPUs 0.079069 s/step 0.457575 days/ns 2478.57 MB memory ENERGY: 2200 149.1884 408.9186 539.5007 16.7318 -41002.9596 3537.3522 0.0000 0.0000 638.5908 -35712.6772 30.6913 -36351.2680 -35709.6853 30.3340 -3671.2984 -3645.0817 114480.0000 -3589.2836 -3589.7978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2200 WRITING COORDINATES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2250 -3731.41 -193.784 157.265 -193.784 -3744.15 -22.3111 157.265 -22.3111 -3677.49 GPRESSURE: 2250 -3685.41 -227.296 136.119 -182.545 -3701.66 54.7463 186.601 13.2195 -3683.34 PRESSAVG: 2250 -3689.57 -124.872 70.3911 -124.872 -3660.46 -48.7373 70.3911 -48.7373 -3672.87 GPRESSAVG: 2250 -3690.12 -124.578 66.7672 -126.613 -3658.71 -48.0176 74.2669 -45.1926 -3673.62 Info: Benchmark time: 1 CPUs 0.079877 s/step 0.462251 days/ns 2478.57 MB memory ENERGY: 2250 149.5495 411.6639 540.6895 17.5222 -40967.1336 3495.8595 0.0000 0.0000 658.7775 -35693.0714 31.6615 -36351.8489 -35690.2771 31.2102 -3717.6836 -3690.1345 114480.0000 -3674.2985 -3674.1470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2250 WRITING COORDINATES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2300 -3804.03 -29.4695 198.106 -29.4695 -3627.9 87.0612 198.106 87.0612 -3836.25 GPRESSURE: 2300 -3749.92 35.8726 178.113 -79.471 -3597.2 89.9774 207.043 44.9695 -3844.78 PRESSAVG: 2300 -3717.06 -116.181 109.044 -116.181 -3527.93 23.8277 109.044 23.8277 -3597.81 GPRESSAVG: 2300 -3718.91 -118.734 112.496 -111.864 -3526.09 25.1226 108.594 15.7381 -3598.38 Info: Benchmark time: 1 CPUs 0.077152 s/step 0.446481 days/ns 2478.57 MB memory ENERGY: 2300 145.9337 427.4288 537.1181 19.1829 -41011.0376 3531.1146 0.0000 0.0000 663.8045 -35686.4552 31.9031 -36350.2596 -35684.0981 31.4640 -3756.0612 -3730.6355 114480.0000 -3614.2679 -3614.4627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2300 WRITING COORDINATES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2350 -3676.06 -70.6164 108.1 -70.6164 -3628.42 -29.004 108.1 -29.004 -3589.89 GPRESSURE: 2350 -3648.51 40.4292 77.6687 -81.615 -3579.1 26.1662 146.117 22.4319 -3583.23 PRESSAVG: 2350 -3648.88 -119.342 95.7082 -119.342 -3558.5 -42.6136 95.7082 -42.6136 -3708.43 GPRESSAVG: 2350 -3647.78 -117.582 93.485 -122.866 -3561.4 -40.8772 92.9185 -45.2982 -3709.27 Info: Benchmark time: 1 CPUs 0.0785433 s/step 0.454533 days/ns 2478.57 MB memory ENERGY: 2350 152.3996 422.0321 544.3983 17.5164 -41025.1165 3539.1333 0.0000 0.0000 665.7056 -35683.9312 31.9945 -36349.6368 -35680.1357 31.7759 -3631.4583 -3603.6134 114480.0000 -3638.6037 -3639.4842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2350 WRITING COORDINATES TO RESTART FILE AT STEP 2350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2400 -3744.87 -140.349 105.494 -140.349 -3601.78 35.7925 105.494 35.7925 -3744.64 GPRESSURE: 2400 -3757.93 -125.766 120.164 -104.018 -3572.11 19.9611 55.442 49.0066 -3690.66 PRESSAVG: 2400 -3634.02 -79.1832 155.336 -79.1832 -3505.23 53.774 155.336 53.774 -3619.09 GPRESSAVG: 2400 -3641.48 -80.3921 158.634 -76.3784 -3501.88 50.7194 154.094 57.4065 -3614.42 Info: Benchmark time: 1 CPUs 0.0804712 s/step 0.46569 days/ns 2478.57 MB memory ENERGY: 2400 155.4339 424.9447 544.2822 18.3097 -40969.8389 3488.2866 0.0000 0.0000 673.1482 -35665.4335 32.3522 -36338.5817 -35661.6607 32.2120 -3697.0982 -3673.5664 114480.0000 -3586.1140 -3585.9277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2400 WRITING COORDINATES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2450 -3521.97 -206.398 101.33 -206.398 -3574.51 75.661 101.33 75.661 -3687.57 GPRESSURE: 2450 -3538.82 -197.98 139.611 -201.339 -3570.82 17.8359 68.1547 82.0204 -3608.79 PRESSAVG: 2450 -3637.45 -123.524 116.661 -123.524 -3692.08 32.9249 116.661 32.9249 -3705.19 GPRESSAVG: 2450 -3630.28 -121.351 116.865 -126.823 -3694.91 35.8768 120.458 34.5364 -3711.51 Info: Benchmark time: 1 CPUs 0.080052 s/step 0.463264 days/ns 2478.57 MB memory ENERGY: 2450 150.5687 429.9118 541.2833 16.4715 -41034.7875 3551.2463 0.0000 0.0000 683.5216 -35661.7843 32.8507 -36345.3059 -35658.9085 32.4061 -3594.6834 -3572.8111 114480.0000 -3678.2413 -3678.9013 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2450 WRITING COORDINATES TO RESTART FILE AT STEP 2450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2500 -3609.65 -224.604 208.658 -224.604 -3517.45 88.345 208.658 88.345 -3463.5 GPRESSURE: 2500 -3527.2 -217.526 180.186 -276.02 -3497.87 85.793 232.504 214.039 -3501.18 PRESSAVG: 2500 -3567.94 -137.388 124.877 -137.388 -3436.33 -24.7149 124.877 -24.7149 -3555.04 GPRESSAVG: 2500 -3568.84 -134.3 121.142 -138.33 -3435.95 -27.5037 122.749 -27.3786 -3555.29 TIMING: 2500 CPU: 200.089, 0.0795839/step Wall: 200.089, 0.0795839/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 150.1928 429.1306 542.9593 16.3376 -41034.5310 3566.6663 0.0000 0.0000 686.7304 -35642.5142 33.0050 -36329.2446 -35640.2239 33.0165 -3530.2002 -3508.7493 114480.0000 -3519.7720 -3520.0278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 50 TCL: Writing to files with basename md.50. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2500 WRITING COORDINATES TO OUTPUT FILE AT STEP 2500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 2500 TCL: Running for 500 steps PRESSURE: 2500 -3613.71 -228.461 208.924 -228.461 -3515.3 93.3196 208.924 93.3196 -3467.8 GPRESSURE: 2500 -3527.12 -217.731 180.038 -276.224 -3498.3 85.8566 232.357 214.102 -3501.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500 150.1928 429.1306 542.9593 16.3376 -41034.5310 3566.6663 0.0000 0.0000 686.6207 -35642.6239 32.9997 -36329.2446 -35640.1852 32.9997 -3532.2687 -3508.9280 114480.0000 -3532.2687 -3508.9280 PRESSURE: 2550 -3776.97 -97.7985 193.249 -97.7985 -3466.05 -129.965 193.249 -129.965 -3615.13 GPRESSURE: 2550 -3726.31 -70.7005 159.86 -112.092 -3427.43 -108.166 244.401 -112.352 -3612.84 PRESSAVG: 2550 -3537.16 -114.899 170.301 -114.899 -3466.25 27.3483 170.301 27.3483 -3458.19 GPRESSAVG: 2550 -3536.21 -117.756 174.956 -112.788 -3466.86 25.8122 167.278 27.465 -3458.59 Info: Initial time: 1 CPUs 0.0821788 s/step 0.475572 days/ns 2478.57 MB memory ENERGY: 2550 160.6465 431.7382 537.2049 20.5079 -40972.6582 3544.4648 0.0000 0.0000 727.5220 -35550.5739 34.9654 -36278.0959 -35549.1902 34.4648 -3619.3840 -3588.8624 114480.0000 -3487.1981 -3487.2180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2550 WRITING COORDINATES TO RESTART FILE AT STEP 2550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2600 -3820.6 -35.5343 271.418 -35.5343 -3761.36 -49.0238 271.418 -49.0238 -3685.86 GPRESSURE: 2600 -3781.56 25.2232 253.053 -7.26428 -3752.83 -5.22826 226.121 -104.038 -3656.01 PRESSAVG: 2600 -3625.11 -117.731 110.635 -117.731 -3531.04 -38.3877 110.635 -38.3877 -3623.21 GPRESSAVG: 2600 -3628.86 -114.391 104.307 -119.185 -3529.38 -36.2411 119.83 -44.2431 -3622.18 Info: Initial time: 1 CPUs 0.0840858 s/step 0.486608 days/ns 2478.57 MB memory ENERGY: 2600 152.5659 433.6965 548.8610 19.1059 -40887.4926 3474.0531 0.0000 0.0000 774.6663 -35484.5439 37.2313 -36259.2102 -35481.5668 36.2549 -3755.9386 -3730.1346 114480.0000 -3593.1177 -3593.4730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2600 WRITING COORDINATES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2650 -3750.89 -6.8553 102.115 -6.8553 -3511.4 68.8578 102.115 68.8578 -3507.68 GPRESSURE: 2650 -3744.39 -31.2409 56.4167 -28.3778 -3413.45 21.1159 173.743 112.886 -3538.75 PRESSAVG: 2650 -3775.95 -48.5287 206.187 -48.5287 -3551.14 -19.4595 206.187 -19.4595 -3626.77 GPRESSAVG: 2650 -3772.05 -47.7966 211.54 -45.2025 -3551.05 -24.543 204.667 -9.65595 -3628.33 Info: Initial time: 1 CPUs 0.0786925 s/step 0.455396 days/ns 2478.57 MB memory ENERGY: 2650 152.9823 451.5260 543.5885 18.7371 -40907.7354 3508.3061 0.0000 0.0000 799.0635 -35433.5321 38.4038 -36232.5956 -35430.7474 37.5260 -3589.9914 -3565.5292 114480.0000 -3651.2854 -3650.4754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2650 WRITING COORDINATES TO RESTART FILE AT STEP 2650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2700 -3771.44 -103.658 51.3896 -103.658 -3549.22 82.6913 51.3896 82.6913 -3406.52 GPRESSURE: 2700 -3793.76 -34.9956 40.6751 -57.947 -3491.62 89.1011 94.5917 -10.6913 -3362.12 PRESSAVG: 2700 -3678.95 -127.331 130.3 -127.331 -3420.09 70.0746 130.3 70.0746 -3419.26 GPRESSAVG: 2700 -3681.41 -127.99 127.993 -125.442 -3420.78 73.7896 128.673 69.4416 -3417.1 Info: Benchmark time: 1 CPUs 0.0788631 s/step 0.456383 days/ns 2478.57 MB memory ENERGY: 2700 156.5155 448.9817 547.7620 20.2367 -40921.8682 3535.1459 0.0000 0.0000 830.6283 -35382.5982 39.9208 -36213.2265 -35380.0095 38.8708 -3575.7293 -3549.1687 114480.0000 -3506.0998 -3506.4289 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2700 WRITING COORDINATES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2750 -3929.45 -78.6955 177.812 -78.6955 -3373.42 -40.3699 177.812 -40.3699 -3341.26 GPRESSURE: 2750 -3881.98 -182.317 129.08 -38.8919 -3427.07 44.2854 156.11 -49.7516 -3267.82 PRESSAVG: 2750 -3646.3 -125.117 115.563 -125.117 -3370.25 -20.6238 115.563 -20.6238 -3472.41 GPRESSAVG: 2750 -3646.23 -129.641 117.838 -123.39 -3369.03 -23.8548 117.984 -24.0818 -3475.21 Info: Benchmark time: 1 CPUs 0.0775325 s/step 0.448683 days/ns 2478.57 MB memory ENERGY: 2750 155.7631 444.9111 551.7190 21.3618 -40876.6101 3501.7296 0.0000 0.0000 844.2640 -35356.8615 40.5762 -36201.1255 -35353.4221 40.1694 -3548.0394 -3525.6243 114480.0000 -3496.3184 -3496.8239 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2750 WRITING COORDINATES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2800 -3788.11 -269.021 160.612 -269.021 -3601.49 36.6919 160.612 36.6919 -3613.93 GPRESSURE: 2800 -3773.53 -296.516 215.017 -243.706 -3561.8 42.9222 124.101 130.076 -3585.63 PRESSAVG: 2800 -3663.07 -79.7782 150.318 -79.7782 -3426.05 83.4805 150.318 83.4805 -3485.81 GPRESSAVG: 2800 -3663.99 -79.6236 154.1 -77.7327 -3425.03 81.9904 146.115 89.2133 -3485.31 Info: Benchmark time: 1 CPUs 0.0786735 s/step 0.455286 days/ns 2478.57 MB memory ENERGY: 2800 166.8184 444.2512 548.5241 19.5424 -40927.7605 3554.9446 0.0000 0.0000 842.5972 -35351.0826 40.4961 -36193.6798 -35347.6917 40.3048 -3667.8405 -3640.3192 114480.0000 -3524.9779 -3524.7753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2800 WRITING COORDINATES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2850 -3638.59 1.99181 68.3029 1.99181 -3433.71 -32.5757 68.3029 -32.5757 -3459.94 GPRESSURE: 2850 -3582.38 21.0924 130.367 -14.8045 -3377.43 24.9553 -19.8112 -61.754 -3487.23 PRESSAVG: 2850 -3591.83 -139.838 153.635 -139.838 -3277.82 39.508 153.635 39.508 -3449.46 GPRESSAVG: 2850 -3593.37 -132.077 146.811 -145.023 -3276.81 35.5041 149.916 34.9792 -3449.57 Info: Benchmark time: 1 CPUs 0.0793385 s/step 0.459135 days/ns 2478.57 MB memory ENERGY: 2850 162.0051 463.2809 542.5061 18.1463 -40927.9637 3543.9029 0.0000 0.0000 847.7098 -35350.4125 40.7418 -36198.1223 -35346.7525 40.8347 -3510.7457 -3482.3449 114480.0000 -3439.7055 -3439.9132 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2850 WRITING COORDINATES TO RESTART FILE AT STEP 2850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2900 -3791.68 -140.185 100.623 -140.185 -3571.04 -212.121 100.623 -212.121 -3266.1 GPRESSURE: 2900 -3763.42 -182.111 111.658 -122.688 -3492.28 -284.253 118.202 -222.89 -3308.1 PRESSAVG: 2900 -3668.31 -99.3873 123.402 -99.3873 -3394.38 5.16166 123.402 5.16166 -3314.14 GPRESSAVG: 2900 -3668.14 -101.446 121.308 -101.027 -3394.86 10.1445 129.972 0.215221 -3313.37 Info: Benchmark time: 1 CPUs 0.0799 s/step 0.462384 days/ns 2478.57 MB memory ENERGY: 2900 157.5543 459.8899 538.2339 18.3985 -40910.7427 3541.9397 0.0000 0.0000 871.6302 -35323.0962 41.8914 -36194.7264 -35318.7524 41.2749 -3542.9413 -3521.2673 114480.0000 -3458.9423 -3458.7887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2900 WRITING COORDINATES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2950 -3882.2 -232.782 -51.3291 -232.782 -3344.56 79.6678 -51.3291 79.6678 -3477.38 GPRESSURE: 2950 -3883.14 -316.552 -112.065 -199.552 -3272.52 79.5356 62.4036 25.4837 -3461.21 PRESSAVG: 2950 -3515.38 -139.916 146.124 -139.916 -3334.04 -41.5008 146.124 -41.5008 -3238.2 GPRESSAVG: 2950 -3517.91 -139.957 153.3 -137.049 -3336.57 -44.5614 145.545 -36.173 -3234.08 Info: Benchmark time: 1 CPUs 0.0786209 s/step 0.454982 days/ns 2478.57 MB memory ENERGY: 2950 168.9062 462.9042 544.9678 19.8778 -40907.3744 3528.9299 0.0000 0.0000 862.5324 -35319.2560 41.4542 -36181.7884 -35315.4772 41.7459 -3568.0466 -3538.9570 114480.0000 -3362.5401 -3362.8552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 2950 WRITING COORDINATES TO RESTART FILE AT STEP 2950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3000 -3563.6 -4.74537 82.6675 -4.74537 -3597.18 -222.314 82.6675 -222.314 -3312.57 GPRESSURE: 3000 -3515.31 -3.40473 127.896 -17.5769 -3579.35 -182.741 111.57 -243.214 -3300.89 PRESSAVG: 3000 -3623.4 -111.038 98.0403 -111.038 -3380.69 -33.7739 98.0403 -33.7739 -3475.63 GPRESSAVG: 3000 -3621.36 -108.394 93.5707 -113.092 -3381.22 -31.1654 95.3655 -37.6235 -3477.32 TIMING: 3000 CPU: 240.136, 0.0796685/step Wall: 240.136, 0.0796685/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 156.2530 454.9211 544.4590 18.2443 -40863.1121 3502.4893 0.0000 0.0000 867.9259 -35318.8194 41.7134 -36186.7454 -35314.8791 41.8366 -3491.1161 -3465.1857 114480.0000 -3493.2430 -3493.2998 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 60 TCL: Writing to files with basename md.60. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 3000 WRITING COORDINATES TO OUTPUT FILE AT STEP 3000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 3000 TCL: Running for 500 steps PRESSURE: 3000 -3561.81 -12.8201 80.5639 -12.8201 -3592.86 -222.559 80.5639 -222.559 -3316.01 GPRESSURE: 3000 -3515.7 -3.14751 127.547 -17.3197 -3578.86 -183.406 111.221 -243.878 -3300.89 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3000 156.2530 454.9211 544.4590 18.2443 -40863.1121 3502.4893 0.0000 0.0000 867.7854 -35318.9599 41.7067 -36186.7454 -35315.3614 41.7067 -3490.2263 -3465.1511 114480.0000 -3490.2263 -3465.1511 PRESSURE: 3050 -3519.46 -187.958 218.853 -187.958 -3240.37 76.5084 218.853 76.5084 -3355.78 GPRESSURE: 3050 -3488.37 -218.494 181.943 -197.636 -3205.87 90.8752 196.331 66.5104 -3329.6 PRESSAVG: 3050 -3712.01 -122.041 197.734 -122.041 -3401.64 -27.7531 197.734 -27.7531 -3443.53 GPRESSAVG: 3050 -3710.11 -122.845 191.354 -121.302 -3398.86 -32.2024 203.518 -28.0605 -3446.57 Info: Initial time: 1 CPUs 0.0841259 s/step 0.486839 days/ns 2478.57 MB memory ENERGY: 3050 165.9079 459.6342 544.2451 20.5844 -40898.6156 3548.6135 0.0000 0.0000 924.3254 -35235.3051 44.4240 -36159.6305 -35230.8730 43.4227 -3371.8730 -3341.2807 114480.0000 -3519.0597 -3518.5135 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3050 WRITING COORDINATES TO RESTART FILE AT STEP 3050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3100 -3755.28 -308.038 -24.6118 -308.038 -3494.87 70.3313 -24.6118 70.3313 -3428.85 GPRESSURE: 3100 -3718.56 -232.558 -3.97702 -363.456 -3521.41 40.3591 -3.90929 94.429 -3368.86 PRESSAVG: 3100 -3572.78 -54.2741 28.0967 -54.2741 -3251.81 -12.9965 28.0967 -12.9965 -3378.42 GPRESSAVG: 3100 -3575.15 -52.4585 33.4874 -53.3559 -3254.11 -13.8533 26.2919 -11.3879 -3372.76 Info: Initial time: 1 CPUs 0.0903151 s/step 0.522657 days/ns 2478.57 MB memory ENERGY: 3100 175.3756 469.5632 547.6431 20.2285 -40829.2839 3491.7955 0.0000 0.0000 956.5597 -35168.1183 45.9732 -36124.6780 -35164.8826 45.0105 -3559.6671 -3536.2784 114480.0000 -3401.0043 -3400.6703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3100 WRITING COORDINATES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3150 -4075.36 -200.291 188.157 -200.291 -3337.51 -56.7212 188.157 -56.7212 -3280.52 GPRESSURE: 3150 -4030.28 -174.246 158.665 -176.481 -3279.14 2.65514 219.676 -62.1688 -3307.14 PRESSAVG: 3150 -3718.5 -131.596 77.0325 -131.596 -3349.45 -70.0744 77.0325 -70.0744 -3387.19 GPRESSAVG: 3150 -3717.53 -130.626 75.1463 -126.316 -3348.46 -65.4795 77.7515 -70.4253 -3388.59 Info: Initial time: 1 CPUs 0.0834561 s/step 0.482964 days/ns 2478.57 MB memory ENERGY: 3150 166.6532 470.1755 548.4422 21.1213 -40782.8075 3487.9711 0.0000 0.0000 988.3315 -35100.1126 47.5002 -36088.4441 -35095.5170 46.4429 -3564.4644 -3538.8536 114480.0000 -3485.0483 -3484.8588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3150 WRITING COORDINATES TO RESTART FILE AT STEP 3150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3200 -3495.38 -93.2941 40.0399 -93.2941 -3033.45 46.883 40.0399 46.883 -3372.17 GPRESSURE: 3200 -3440.97 -98.2298 -49.9984 -169.46 -3055.59 93.7459 -18.8112 22.849 -3342.45 PRESSAVG: 3200 -3633.43 -49.6912 54.2349 -49.6912 -3285.86 18.5728 54.2349 18.5728 -3376.17 GPRESSAVG: 3200 -3632.64 -46.4614 57.2858 -59.8365 -3290.19 18.6521 49.7933 17.8637 -3372.34 Info: Benchmark time: 1 CPUs 0.0856884 s/step 0.495882 days/ns 2478.57 MB memory ENERGY: 3200 158.0563 471.7277 547.0475 19.5477 -40796.4997 3533.4585 0.0000 0.0000 1010.1956 -35056.4663 48.5510 -36066.6619 -35052.2899 47.8849 -3300.3332 -3279.6682 114480.0000 -3431.8220 -3431.7249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3200 WRITING COORDINATES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3250 -3639.53 -155.409 -35.754 -155.409 -3502.31 73.3314 -35.754 73.3314 -3205.77 GPRESSURE: 3250 -3574.46 -168.532 -33.3518 -162.457 -3491.51 59.935 52.6463 87.4183 -3177.98 PRESSAVG: 3250 -3418.38 -198.818 123.486 -198.818 -3382.53 100.65 123.486 100.65 -3243.18 GPRESSAVG: 3250 -3415.31 -202.764 122.543 -191.186 -3378.34 93.1549 121.231 101.783 -3248.61 Info: Benchmark time: 1 CPUs 0.0872046 s/step 0.504656 days/ns 2478.57 MB memory ENERGY: 3250 167.9646 478.7940 545.8208 22.1706 -40790.9321 3498.6637 0.0000 0.0000 1033.2854 -35044.2330 49.6607 -36077.5184 -35038.8627 48.9576 -3449.2038 -3414.6490 114480.0000 -3348.0329 -3347.4186 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3250 WRITING COORDINATES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3300 -3450.88 -73.3894 203.846 -73.3894 -3193.34 14.1656 203.846 14.1656 -3026.85 GPRESSURE: 3300 -3391.55 -86.644 220.437 -142.603 -3193.35 34.1921 246.97 -18.5449 -3007.94 PRESSAVG: 3300 -3563.93 -146.505 125.95 -146.505 -3240.44 24.6348 125.95 24.6348 -3312.77 GPRESSAVG: 3300 -3564.07 -148.235 125.667 -151.008 -3240.59 31.1711 126.457 29.0284 -3310.53 Info: Benchmark time: 1 CPUs 0.0770238 s/step 0.445739 days/ns 2478.57 MB memory ENERGY: 3300 164.4802 465.3990 553.0027 19.2509 -40808.7155 3559.4914 0.0000 0.0000 1016.2458 -35030.8455 48.8418 -36047.0913 -35024.5402 49.4036 -3223.6914 -3197.6130 114480.0000 -3372.3813 -3371.7291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3300 WRITING COORDINATES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3350 -3542.62 -280.932 100.127 -280.932 -3156.56 111.112 100.127 111.112 -3290.12 GPRESSURE: 3350 -3550.02 -359.932 185.869 -195.074 -3179.27 50.7636 70.0969 150.374 -3204.53 PRESSAVG: 3350 -3496.51 -179.044 112.997 -179.044 -3337.9 19.2014 112.997 19.2014 -3240.96 GPRESSAVG: 3350 -3494.06 -178.941 117.424 -171.104 -3344.41 10.4301 112.045 16.5092 -3237.74 Info: Benchmark time: 1 CPUs 0.0772936 s/step 0.447301 days/ns 2478.57 MB memory ENERGY: 3350 175.5529 481.4517 548.1853 19.7254 -40752.6710 3485.2602 0.0000 0.0000 1029.5508 -35012.9447 49.4813 -36042.4955 -35009.0865 49.6105 -3329.7670 -3311.2744 114480.0000 -3358.4570 -3358.7376 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3350 WRITING COORDINATES TO RESTART FILE AT STEP 3350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3400 -3685.49 -60.4177 210.439 -60.4177 -3448.46 156.685 210.439 156.685 -3466.07 GPRESSURE: 3400 -3625.31 -125.081 281.723 -27.4216 -3431.08 196.018 171.713 146.224 -3460.65 PRESSAVG: 3400 -3622.28 -73.9687 178.206 -73.9687 -3197.8 78.3785 178.206 78.3785 -3352.72 GPRESSAVG: 3400 -3624.65 -74.8505 165.738 -79.0028 -3195.94 89.362 185.401 71.6537 -3353.86 Info: Benchmark time: 1 CPUs 0.0791994 s/step 0.45833 days/ns 2478.57 MB memory ENERGY: 3400 180.6952 484.6438 543.2986 20.3573 -40779.3349 3513.5823 0.0000 0.0000 1050.9937 -34985.7641 50.5118 -36036.7578 -34981.8949 50.3958 -3533.3395 -3505.6779 114480.0000 -3390.9329 -3391.4817 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3400 WRITING COORDINATES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3450 -3666.18 -88.6753 62.8158 -88.6753 -3026.03 -45.8385 62.8158 -45.8385 -3407.45 GPRESSURE: 3450 -3676.34 -101.51 63.4417 -131.395 -2998.79 3.95445 75.2217 -204.964 -3364.2 PRESSAVG: 3450 -3556.76 -72.6662 115.63 -72.6662 -3115.53 -73.6103 115.63 -73.6103 -3251.14 GPRESSAVG: 3450 -3557.08 -73.4275 115.5 -72.3514 -3111.24 -69.1509 117.959 -75.126 -3254.77 Info: Benchmark time: 1 CPUs 0.0805601 s/step 0.466205 days/ns 2478.57 MB memory ENERGY: 3450 165.5818 482.3184 547.2132 22.4341 -40759.7743 3519.5699 0.0000 0.0000 1073.4216 -34949.2354 51.5897 -36022.6570 -34944.7331 51.0512 -3366.5544 -3346.4425 114480.0000 -3307.8124 -3307.6971 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3450 WRITING COORDINATES TO RESTART FILE AT STEP 3450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3500 -3635.14 -167.622 30.6038 -167.622 -3346.93 51.0957 30.6038 51.0957 -3083.81 GPRESSURE: 3500 -3605.83 -168.213 -17.2214 -135.068 -3366.33 51.6833 83.4093 9.47518 -3016.01 PRESSAVG: 3500 -3553.13 -228.998 101.225 -228.998 -3119.35 21.8628 101.225 21.8628 -3191.06 GPRESSAVG: 3500 -3554.36 -226.314 110.358 -234.771 -3124.09 8.67115 93.6181 27.4831 -3185.1 TIMING: 3500 CPU: 281.426, 0.0822408/step Wall: 281.426, 0.0822408/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 162.6445 478.4515 546.9074 18.6531 -40762.0087 3539.0887 0.0000 0.0000 1078.3393 -34937.9243 51.8261 -36016.2635 -34933.1207 51.8181 -3355.2929 -3329.3897 114480.0000 -3287.8452 -3287.8525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3500 WRITING COORDINATES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 70 TCL: Writing to files with basename md.70. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 3500 WRITING COORDINATES TO OUTPUT FILE AT STEP 3500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 3500 TCL: Running for 500 steps PRESSURE: 3500 -3635.6 -173.795 28.2599 -173.795 -3343.96 52.4552 28.2599 52.4552 -3085.75 GPRESSURE: 3500 -3606.44 -168.727 -16.8936 -135.582 -3365.51 51.3513 83.7371 9.14318 -3016.08 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3500 162.6445 478.4515 546.9074 18.6531 -40762.0087 3539.0887 0.0000 0.0000 1078.1726 -34938.0909 51.8181 -36016.2635 -34933.3803 51.8181 -3355.1067 -3329.3441 114480.0000 -3355.1067 -3329.3441 PRESSURE: 3550 -3331.23 -59.7949 245.836 -59.7949 -3060.92 14.7565 245.836 14.7565 -3145.73 GPRESSURE: 3550 -3304.21 -96.7675 319.729 -91.2844 -3050.23 12.7766 202.61 21.733 -3109.69 PRESSAVG: 3550 -3432.79 -87.3981 76.9704 -87.3981 -3036.65 36.3963 76.9704 36.3963 -3209.2 GPRESSAVG: 3550 -3432.21 -85.4071 81.1881 -85.4727 -3036.35 40.4656 78.3982 38.8236 -3211.91 Info: Initial time: 1 CPUs 0.0773914 s/step 0.447867 days/ns 2478.57 MB memory ENERGY: 3550 169.2512 491.6026 550.2477 20.1559 -40739.9163 3534.8083 0.0000 0.0000 1125.1732 -34848.6775 54.0770 -35973.8506 -34844.6691 53.2874 -3179.2913 -3154.7082 114480.0000 -3226.2136 -3226.8231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3550 WRITING COORDINATES TO RESTART FILE AT STEP 3550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3600 -3721.21 -101.701 -133.219 -101.701 -3344.61 129.053 -133.219 129.053 -3307.09 GPRESSURE: 3600 -3706.19 -151.512 -119.554 -51.077 -3312.62 79.2118 -81.1378 171.091 -3304.39 PRESSAVG: 3600 -3483.13 -204.486 69.3422 -204.486 -3286.7 7.10399 69.3422 7.10399 -3224.78 GPRESSAVG: 3600 -3485.33 -207.908 62.6127 -206.82 -3286.1 4.96936 70.1122 8.18869 -3223.51 Info: Initial time: 1 CPUs 0.0762501 s/step 0.441262 days/ns 2478.57 MB memory ENERGY: 3600 171.0503 500.3075 552.1761 21.3930 -40678.0017 3497.3618 0.0000 0.0000 1174.8349 -34760.8780 56.4638 -35935.7129 -34756.7271 54.8183 -3457.6374 -3441.0673 114480.0000 -3331.5350 -3331.6460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3600 WRITING COORDINATES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3650 -3628.59 -132.893 -65.3724 -132.893 -3222.09 -245.822 -65.3724 -245.822 -3014.18 GPRESSURE: 3650 -3580.24 -113.834 -91.1361 -159.869 -3157.82 -120.226 -198.045 -240.246 -3066.49 PRESSAVG: 3650 -3461.14 -26.1413 77.3654 -26.1413 -3050.15 -0.197128 77.3654 -0.197128 -3427.26 GPRESSAVG: 3650 -3456.27 -19.1492 71.8102 -22.8137 -3051.96 13.039 78.501 -2.12854 -3432.67 Info: Initial time: 1 CPUs 0.0751349 s/step 0.434808 days/ns 2478.57 MB memory ENERGY: 3650 180.6145 511.8893 554.2716 22.6351 -40713.7852 3543.0998 0.0000 0.0000 1183.0517 -34718.2232 56.8587 -35901.2749 -34714.9632 56.7692 -3288.2881 -3268.1832 114480.0000 -3312.8496 -3313.6324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3650 WRITING COORDINATES TO RESTART FILE AT STEP 3650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3700 -3472.73 -110.769 -48.222 -110.769 -3254.19 -156.536 -48.222 -156.536 -3254.56 GPRESSURE: 3700 -3486.82 -58.2545 -16.0891 -128.371 -3134.73 -140.78 -82.2264 -144.629 -3261.81 PRESSAVG: 3700 -3411.81 -97.6839 39.5411 -97.6839 -3038.96 2.70662 39.5411 2.70662 -3071.38 GPRESSAVG: 3700 -3417.75 -100.901 48.0341 -93.1801 -3037.92 -3.02989 37.3807 -6.73404 -3065.61 Info: Benchmark time: 1 CPUs 0.0742176 s/step 0.4295 days/ns 2478.57 MB memory ENERGY: 3700 184.1909 504.7101 559.1805 23.3496 -40715.7483 3554.1799 0.0000 0.0000 1214.4968 -34675.6406 58.3700 -35890.1374 -34670.0485 58.0019 -3327.1610 -3294.4528 114480.0000 -3174.0496 -3173.7631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3700 WRITING COORDINATES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3750 -3374.3 186.027 -122.268 186.027 -3049.26 117.589 -122.268 117.589 -3321.66 GPRESSURE: 3750 -3314.42 131.133 -116.932 253.11 -3062.98 211.723 -181.689 69.2147 -3287.6 PRESSAVG: 3750 -3258.73 16.9881 59.4002 16.9881 -3062.31 80.7867 59.4002 80.7867 -3152.3 GPRESSAVG: 3750 -3253 14.4847 63.7889 12.0955 -3062.68 82.6834 61.9583 88.7726 -3155.9 Info: Benchmark time: 1 CPUs 0.0743224 s/step 0.430106 days/ns 2478.57 MB memory ENERGY: 3750 179.8106 488.8340 554.2833 24.9623 -40684.4077 3563.3092 0.0000 0.0000 1224.2166 -34648.9918 58.8371 -35873.2083 -34643.8501 58.6132 -3248.4062 -3221.6666 114480.0000 -3157.7830 -3157.1924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3750 WRITING COORDINATES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3800 -3368.1 -20.0442 119.566 -20.0442 -3333.64 -62.8722 119.566 -62.8722 -3677.4 GPRESSURE: 3800 -3339.48 -115.367 95.3205 -54.3116 -3349.4 -21.6723 142.78 -185.214 -3599.88 PRESSAVG: 3800 -3311.84 -92.2909 162.03 -92.2909 -3195.67 -10.5475 162.03 -10.5475 -3140.05 GPRESSAVG: 3800 -3315.99 -89.8714 157.431 -97.636 -3195.1 -15.572 159.917 -10.465 -3136.66 Info: Benchmark time: 1 CPUs 0.0756881 s/step 0.43801 days/ns 2478.57 MB memory ENERGY: 3800 184.6842 505.6304 555.3348 23.4929 -40607.4016 3477.2259 0.0000 0.0000 1231.3471 -34629.6863 59.1798 -35861.0334 -34624.8554 59.5812 -3459.7113 -3429.5894 114480.0000 -3215.8563 -3215.9169 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3800 WRITING COORDINATES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3850 -3683.79 -121.27 125.26 -121.27 -3221.6 24.8984 125.26 24.8984 -3588.13 GPRESSURE: 3850 -3604.98 -75.3513 227.733 -149.177 -3163.04 56.065 43.0055 61.7306 -3618.84 PRESSAVG: 3850 -3454.52 -145.428 35.5599 -145.428 -3160.52 -44.5956 35.5599 -44.5956 -3276.3 GPRESSAVG: 3850 -3453.62 -142.416 36.2248 -147.067 -3156.9 -40.9805 34.3023 -43.3969 -3279.06 Info: Benchmark time: 1 CPUs 0.0826018 s/step 0.47802 days/ns 2478.57 MB memory ENERGY: 3850 180.2651 491.4478 558.4156 23.7773 -40605.2287 3473.6225 0.0000 0.0000 1273.9974 -34603.7031 61.2296 -35877.7005 -34597.7753 60.4572 -3497.8421 -3462.2864 114480.0000 -3297.1139 -3296.5269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3850 WRITING COORDINATES TO RESTART FILE AT STEP 3850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3900 -3407.31 34.1303 218.016 34.1303 -3262.48 239.432 218.016 239.432 -3253.26 GPRESSURE: 3900 -3382.1 6.30064 206.508 70.0439 -3220.76 313.597 250.081 311.333 -3247.93 PRESSAVG: 3900 -3349.9 -87.0108 177.882 -87.0108 -3335.47 -38.157 177.882 -38.157 -3255.4 GPRESSAVG: 3900 -3344.24 -96.7968 181.009 -80.0456 -3338.84 -37.8397 180.824 -39.1891 -3255.71 Info: Benchmark time: 1 CPUs 0.0797392 s/step 0.461454 days/ns 2478.57 MB memory ENERGY: 3900 183.0094 515.8964 559.5222 24.2846 -40621.6640 3475.3186 0.0000 0.0000 1285.3156 -34578.3172 61.7736 -35863.6328 -34570.5493 61.4393 -3307.6847 -3283.5971 114480.0000 -3313.5883 -3312.9317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3900 WRITING COORDINATES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3950 -3024.54 -282.362 247.025 -282.362 -3005.72 -17.8495 247.025 -17.8495 -3129.1 GPRESSURE: 3950 -3007.18 -301.19 282.661 -297.981 -3008.01 93.9588 267.553 -5.7901 -3068.84 PRESSAVG: 3950 -3159.51 -185.497 232.919 -185.497 -2947.32 61.3594 232.919 61.3594 -3126.25 GPRESSAVG: 3950 -3163.04 -189.814 233.889 -180.888 -2948.19 59.9645 228.486 60.7812 -3121.12 Info: Benchmark time: 1 CPUs 0.079994 s/step 0.462928 days/ns 2478.57 MB memory ENERGY: 3950 182.7975 506.7296 557.7049 22.9187 -40674.2964 3559.0228 0.0000 0.0000 1289.1783 -34555.9446 61.9592 -35845.1229 -34549.8405 62.1290 -3053.1167 -3028.0095 114480.0000 -3077.6947 -3077.4506 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 3950 WRITING COORDINATES TO RESTART FILE AT STEP 3950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4000 -3180.05 -253.45 -23.3801 -253.45 -3271.17 -71.7061 -23.3801 -71.7061 -3141.78 GPRESSURE: 4000 -3131.45 -232.684 -1.57134 -256.876 -3261.22 -144.565 43.8601 -68.0476 -3128.61 PRESSAVG: 4000 -3350.26 -102.787 89.9915 -102.787 -3148.2 -61.8056 89.9915 -61.8056 -3042.14 GPRESSAVG: 4000 -3345.65 -93.9325 88.7318 -107.946 -3148.64 -63.856 92.8046 -65.3802 -3045.78 TIMING: 4000 CPU: 320.389, 0.0775139/step Wall: 320.389, 0.0775139/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 184.7560 519.4514 556.5428 23.8281 -40616.6705 3493.3772 0.0000 0.0000 1288.6803 -34550.0347 61.9353 -35838.7150 -34543.4800 62.1913 -3197.6670 -3173.7597 114480.0000 -3180.1982 -3180.0243 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 80 TCL: Writing to files with basename md.80. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4000 WRITING COORDINATES TO OUTPUT FILE AT STEP 4000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 4000 TCL: Running for 500 steps PRESSURE: 4000 -3177.19 -252.6 -29.6279 -252.6 -3272.74 -69.6768 -29.6279 -69.6768 -3141.74 GPRESSURE: 4000 -3130.92 -231.621 -0.929071 -255.813 -3260.8 -143.999 44.5024 -67.4816 -3129.17 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4000 184.7560 519.4514 556.5428 23.8281 -40616.6705 3493.3772 0.0000 0.0000 1288.4866 -34550.2285 61.9260 -35838.7150 -34544.4116 61.9260 -3197.2243 -3173.6304 114480.0000 -3197.2243 -3173.6304 PRESSURE: 4050 -3367.11 -246.038 165.989 -246.038 -3190.51 -8.11022 165.989 -8.11022 -3233.67 GPRESSURE: 4050 -3339.1 -348.221 120.721 -230.138 -3136.38 -20.4431 228.95 26.9725 -3239.49 PRESSAVG: 4050 -3313.45 -164.811 115.479 -164.811 -3118.1 61.2298 115.479 61.2298 -3118.17 GPRESSAVG: 4050 -3317.34 -170.75 118.331 -160.516 -3117.17 60.7283 111.148 64.65 -3113.36 Info: Initial time: 1 CPUs 0.0800206 s/step 0.463082 days/ns 2478.57 MB memory ENERGY: 4050 197.5753 524.5662 548.1520 23.4358 -40642.6719 3527.6444 0.0000 0.0000 1370.0400 -34451.2583 65.8455 -35821.2983 -34444.2903 64.1284 -3263.7616 -3238.3247 114480.0000 -3183.2406 -3182.6230 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4050 WRITING COORDINATES TO RESTART FILE AT STEP 4050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4100 -3430.48 -246.84 357.908 -246.84 -3030.04 -34.2271 357.908 -34.2271 -3054.29 GPRESSURE: 4100 -3351.96 -199.363 308.218 -256.555 -3035.56 -36.9432 430.957 -8.59621 -3064.87 PRESSAVG: 4100 -3251.61 -253.38 228.618 -253.38 -3235.66 -46.6104 228.618 -46.6104 -3132.39 GPRESSAVG: 4100 -3250.55 -251.647 220.453 -251.077 -3236.95 -37.8717 229.019 -48.4567 -3132.57 Info: Initial time: 1 CPUs 0.0817113 s/step 0.472866 days/ns 2478.57 MB memory ENERGY: 4100 189.9420 531.3898 562.5846 23.3484 -40567.3947 3474.9900 0.0000 0.0000 1368.2323 -34416.9076 65.7586 -35785.1399 -34410.0052 65.8394 -3171.6036 -3150.7990 114480.0000 -3206.5539 -3206.6918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4100 WRITING COORDINATES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 332.198 LDB: ============== END OF LOAD BALANCING =============== 332.198 LDB: =============== DONE WITH MIGRATION ================ 332.198 PRESSURE: 4150 -3454.8 -157.717 122.78 -157.717 -3098.98 -225.258 122.78 -225.258 -3392.15 GPRESSURE: 4150 -3468.43 -120.101 168.309 -240.081 -3026.52 -222.705 157.282 -157.255 -3379.31 PRESSAVG: 4150 -3313.23 -61.0404 178.295 -61.0404 -3152.22 -87.6676 178.295 -87.6676 -3214.01 GPRESSAVG: 4150 -3314 -55.9243 185.13 -68.4857 -3147.84 -89.3163 177.717 -87.2047 -3215.23 Info: Initial time: 1 CPUs 0.0801422 s/step 0.463786 days/ns 2478.57 MB memory ENERGY: 4150 189.9831 532.3388 566.3389 20.6429 -40572.9432 3518.5815 0.0000 0.0000 1398.2661 -34346.7918 67.2021 -35745.0579 -34340.7754 66.6195 -3315.3123 -3291.4188 114480.0000 -3226.4892 -3225.6892 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4150 WRITING COORDINATES TO RESTART FILE AT STEP 4150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 336.124 LDB: ============== END OF LOAD BALANCING =============== 336.125 LDB: =============== DONE WITH MIGRATION ================ 336.125 PRESSURE: 4200 -3396.04 13.3335 169.113 13.3335 -3144.3 71.7052 169.113 71.7052 -2793.15 GPRESSURE: 4200 -3353.74 5.69144 230.689 56.6476 -3145.96 56.4366 -36.0358 122.884 -2746.06 PRESSAVG: 4200 -3140.11 -38.5962 230.802 -38.5962 -3010.01 -125.34 230.802 -125.34 -3133.45 GPRESSAVG: 4200 -3138.05 -44.9628 225.529 -32.7296 -3015 -130.017 236.046 -122.784 -3134.83 Info: Benchmark time: 1 CPUs 0.0793874 s/step 0.459418 days/ns 2478.57 MB memory ENERGY: 4200 180.6363 517.4357 560.2850 25.3783 -40526.8832 3513.6412 0.0000 0.0000 1437.1204 -34292.3863 69.0695 -35729.5067 -34286.4007 68.3770 -3111.1642 -3081.9238 114480.0000 -3094.5245 -3095.9628 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4200 WRITING COORDINATES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4250 -3286.39 202.656 271.844 202.656 -2840.06 69.3833 271.844 69.3833 -2874.94 GPRESSURE: 4250 -3234.76 227.373 185.327 130.374 -2888.23 32.0652 260.096 147.993 -2805.76 PRESSAVG: 4250 -3265.66 -44.2201 149.822 -44.2201 -3028.39 -35.8594 149.822 -35.8594 -3063.68 GPRESSAVG: 4250 -3264.83 -40.9959 146.368 -50.035 -3024.76 -27.8738 156.354 -38.2801 -3067.63 Info: Benchmark time: 1 CPUs 0.0776192 s/step 0.449185 days/ns 2478.57 MB memory ENERGY: 4250 190.2521 531.3779 566.9175 25.4234 -40513.4498 3488.7917 0.0000 0.0000 1457.8571 -34252.8301 70.0661 -35710.6872 -34246.3687 69.9629 -3000.4645 -2976.2499 114480.0000 -3119.2438 -3119.0747 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4250 WRITING COORDINATES TO RESTART FILE AT STEP 4250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4300 -3261.62 51.9243 329.997 51.9243 -2422.19 -251.533 329.997 -251.533 -3030.63 GPRESSURE: 4300 -3231.67 121.224 283.913 68.6658 -2426.36 -212.029 394.624 -223.11 -2992.09 PRESSAVG: 4300 -3088.35 -191.602 143.824 -191.602 -2907.16 -26.0185 143.824 -26.0185 -3046.72 GPRESSAVG: 4300 -3091.53 -191.394 144.869 -185.948 -2910.15 -26.1598 142.444 -32.0597 -3039.33 Info: Benchmark time: 1 CPUs 0.077371 s/step 0.447749 days/ns 2478.57 MB memory ENERGY: 4300 188.8503 528.7308 558.0163 24.3658 -40608.5780 3597.0638 0.0000 0.0000 1450.0718 -34261.4792 69.6919 -35711.5510 -34255.3425 70.5795 -2904.8131 -2883.3728 114480.0000 -3014.0737 -3013.6686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4300 WRITING COORDINATES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4350 -3287.22 -148.468 219.228 -148.468 -2921.11 -173.126 219.228 -173.126 -3092.5 GPRESSURE: 4350 -3296.38 -231.065 123.322 -207 -2868.56 -190.968 162.333 -193.021 -3072.67 PRESSAVG: 4350 -3081.23 -125.697 169.29 -125.697 -2795.19 -43.5746 169.29 -43.5746 -2976.42 GPRESSAVG: 4350 -3080.49 -132.122 177.366 -130.659 -2788.56 -39.8334 152.193 -44.4693 -2984 Info: Benchmark time: 1 CPUs 0.0770979 s/step 0.446168 days/ns 2478.57 MB memory ENERGY: 4350 192.7489 539.5553 567.4862 23.6276 -40545.3762 3513.1630 0.0000 0.0000 1475.8369 -34232.9583 70.9302 -35708.7952 -34224.6328 70.8135 -3100.2790 -3079.2013 114480.0000 -2950.9435 -2951.0159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4350 WRITING COORDINATES TO RESTART FILE AT STEP 4350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4400 -3080.3 -101.507 137.465 -101.507 -2980.12 7.98636 137.465 7.98636 -2887.13 GPRESSURE: 4400 -3077.43 -161.709 171.357 -0.469065 -2928.99 26.4762 136.517 -6.21157 -2885.97 PRESSAVG: 4400 -3020.01 -129.757 175.483 -129.757 -2794.01 -26.8949 175.483 -26.8949 -2833.86 GPRESSAVG: 4400 -3019.16 -131.16 173.107 -124.031 -2799.48 -35.3215 186.314 -22.138 -2828.57 Info: Benchmark time: 1 CPUs 0.0763667 s/step 0.441937 days/ns 2478.57 MB memory ENERGY: 4400 189.1234 537.2867 561.6521 23.3876 -40608.0936 3588.4652 0.0000 0.0000 1505.4398 -34202.7386 72.3530 -35708.1784 -34196.7352 71.6743 -2982.5152 -2964.1310 114480.0000 -2882.6257 -2882.4030 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4400 WRITING COORDINATES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4450 -3176.39 -95.7368 216.532 -95.7368 -3094.52 214.109 216.532 214.109 -2783.17 GPRESSURE: 4450 -3132.11 -93.3734 362.395 -14.0023 -3015.54 195.465 120.536 228.312 -2830.11 PRESSAVG: 4450 -3091.12 -174.272 187.93 -174.272 -2850.86 67.4779 187.93 67.4779 -3027.94 GPRESSAVG: 4450 -3092.65 -171.818 190.538 -169.132 -2845.88 64.5193 188.804 70.4605 -3033.01 Info: Benchmark time: 1 CPUs 0.0759523 s/step 0.439539 days/ns 2478.57 MB memory ENERGY: 4450 181.6276 544.4414 563.4530 25.2744 -40560.2338 3536.3662 0.0000 0.0000 1522.7490 -34186.3222 73.1849 -35709.0712 -34179.3088 72.4420 -3018.0272 -2992.5873 114480.0000 -2989.9767 -2990.5136 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4450 WRITING COORDINATES TO RESTART FILE AT STEP 4450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4500 -2809.89 -379.842 -58.7798 -379.842 -2657.72 -22.0995 -58.7798 -22.0995 -2784.71 GPRESSURE: 4500 -2766.07 -398.589 47.4465 -360.361 -2721.86 -55.3305 -158.578 30.0106 -2691.09 PRESSAVG: 4500 -2878.14 -139.463 171.307 -139.463 -2846.38 -64.3562 171.307 -64.3562 -2734.6 GPRESSAVG: 4500 -2882.18 -146.642 174.855 -139.138 -2850.07 -64.3114 173.915 -62.3544 -2724.65 TIMING: 4500 CPU: 359.617, 0.0781293/step Wall: 359.617, 0.0781293/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500 179.8905 537.4667 559.0975 25.1838 -40552.5230 3557.9106 0.0000 0.0000 1508.4480 -34184.5259 72.4975 -35692.9739 -34176.7286 72.4418 -2750.7723 -2726.3380 114480.0000 -2819.7076 -2818.9640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4500 WRITING COORDINATES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 90 TCL: Writing to files with basename md.90. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 4500 WRITING COORDINATES TO OUTPUT FILE AT STEP 4500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 4500 TCL: Running for 500 steps PRESSURE: 4500 -2815.8 -383.119 -57.3348 -383.119 -2660.53 -15.7736 -57.3348 -15.7736 -2785.22 GPRESSURE: 4500 -2765.94 -398.901 47.1144 -360.673 -2721.64 -55.5095 -158.91 29.8316 -2691.05 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4500 179.8905 537.4667 559.0975 25.1838 -40552.5230 3557.9106 0.0000 0.0000 1508.2240 -34184.7499 72.4868 -35692.9739 -34177.9044 72.4868 -2753.8524 -2726.2078 114480.0000 -2753.8524 -2726.2078 PRESSURE: 4550 -3197.83 -225.598 413.09 -225.598 -3014.62 -48.1589 413.09 -48.1589 -3141.33 GPRESSURE: 4550 -3150.84 -283.26 275.442 -153.552 -2989.18 -74.0107 495.077 -27.846 -3122.8 PRESSAVG: 4550 -3140.99 -109.384 282.724 -109.384 -3026.69 -110.143 282.724 -110.143 -3022.85 GPRESSAVG: 4550 -3129.85 -101.81 271.478 -123.114 -3025.88 -105.137 283.27 -112.563 -3033.79 Info: Initial time: 1 CPUs 0.0758592 s/step 0.439 days/ns 2478.57 MB memory ENERGY: 4550 186.1865 556.2528 570.3708 26.2807 -40505.7609 3497.9066 0.0000 0.0000 1568.2577 -34100.5060 75.3721 -35668.7636 -34094.7928 74.6392 -3117.9262 -3087.6069 114480.0000 -3063.5090 -3063.1726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4550 WRITING COORDINATES TO RESTART FILE AT STEP 4550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4600 -3185.75 -327.732 349.564 -327.732 -3125.69 -66.9275 349.564 -66.9275 -3389.11 GPRESSURE: 4600 -3207.41 -306.741 397.149 -278.752 -3079.19 -164.548 479.903 19.3162 -3338.64 PRESSAVG: 4600 -3051.99 -83.0856 190.547 -83.0856 -2981.06 -63.8526 190.547 -63.8526 -2981.16 GPRESSAVG: 4600 -3057.74 -84.3888 197.315 -83.022 -2976.18 -65.898 187.934 -66.6948 -2980.13 Info: Initial time: 1 CPUs 0.0758727 s/step 0.439078 days/ns 2478.57 MB memory ENERGY: 4600 182.8723 549.9168 569.3079 26.5893 -40434.8618 3481.8610 0.0000 0.0000 1591.6873 -34032.6272 76.4981 -35624.3145 -34027.9741 75.6422 -3233.5197 -3208.4127 114480.0000 -3004.7354 -3004.6830 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4600 WRITING COORDINATES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4650 -3358.38 -101.914 173.309 -101.914 -2718.42 -81.5285 173.309 -81.5285 -2813.49 GPRESSURE: 4650 -3355.57 -92.9906 266.856 -95.0603 -2677.47 -33.4876 271.956 -79.8509 -2807.64 PRESSAVG: 4650 -3138.14 -134.916 135.588 -134.916 -2977.82 -217.421 135.588 -217.421 -3032.23 GPRESSAVG: 4650 -3139.6 -135.665 139.236 -126.926 -2984.89 -212.413 140.852 -224.096 -3025.26 Info: Initial time: 1 CPUs 0.0758473 s/step 0.438931 days/ns 2478.57 MB memory ENERGY: 4650 194.0798 539.4121 561.7969 28.2636 -40468.6714 3526.7160 0.0000 0.0000 1635.8395 -33982.5635 78.6201 -35618.4030 -33975.5694 77.6510 -2963.4296 -2946.8962 114480.0000 -3049.3931 -3049.9179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4650 WRITING COORDINATES TO RESTART FILE AT STEP 4650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4700 -2872.63 -418.927 7.48338 -418.927 -2813.95 5.58605 7.48338 5.58605 -2850.87 GPRESSURE: 4700 -2847.35 -392.509 8.18602 -420.632 -2731.37 28.952 -34.7593 -44.9597 -2853.54 PRESSAVG: 4700 -3232.28 -244.668 198.417 -244.668 -2825.38 -114.832 198.417 -114.832 -2934.66 GPRESSAVG: 4700 -3224.94 -236.393 198.955 -243.771 -2825.7 -114.499 200.515 -106.005 -2941.11 Info: Benchmark time: 1 CPUs 0.0767593 s/step 0.444209 days/ns 2478.57 MB memory ENERGY: 4700 188.6655 552.8269 567.1730 24.5312 -40524.4998 3567.9510 0.0000 0.0000 1652.6036 -33970.7487 79.4258 -35623.3523 -33962.4285 78.5377 -2845.8174 -2810.7528 114480.0000 -2997.4371 -2997.2526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4700 WRITING COORDINATES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4750 -3359.75 -334.636 7.99178 -334.636 -3006.91 -221.694 7.99178 -221.694 -2866.76 GPRESSURE: 4750 -3361.35 -223.149 -53.0445 -344.655 -2928.06 -187.986 103.549 -130.728 -2863.58 PRESSAVG: 4750 -2820.57 -223.96 139.533 -223.96 -2869.39 -107.667 139.533 -107.667 -2844.14 GPRESSAVG: 4750 -2825.48 -225.367 136.075 -231.878 -2865.99 -111.186 125.557 -107.742 -2840.75 Info: Benchmark time: 1 CPUs 0.0777447 s/step 0.449912 days/ns 2478.57 MB memory ENERGY: 4750 199.7356 583.3038 563.6043 28.3472 -40467.9375 3505.9168 0.0000 0.0000 1659.5708 -33927.4589 79.7607 -35587.0297 -33919.4972 79.2428 -3077.8056 -3050.9954 114480.0000 -2844.6981 -2844.0729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4750 WRITING COORDINATES TO RESTART FILE AT STEP 4750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4800 -2931.28 -332.382 198.34 -332.382 -2789 -67.5704 198.34 -67.5704 -2558.02 GPRESSURE: 4800 -2903.3 -358.966 185.108 -347.927 -2712.09 0.594995 209.088 -81.2421 -2595.55 PRESSAVG: 4800 -2997.33 -177.902 183.776 -177.902 -2799 -57.5167 183.776 -57.5167 -2565.13 GPRESSAVG: 4800 -2990.63 -182.846 181.138 -182.473 -2801.41 -49.9181 193.711 -56.6988 -2568.46 Info: Benchmark time: 1 CPUs 0.0761845 s/step 0.440883 days/ns 2478.57 MB memory ENERGY: 4800 194.3345 560.1212 574.5267 28.2790 -40493.7636 3574.1332 0.0000 0.0000 1684.3130 -33878.0560 80.9498 -35562.3690 -33871.0866 80.1804 -2759.4321 -2736.9790 114480.0000 -2787.1555 -2786.8346 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4800 WRITING COORDINATES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4850 -2697.15 8.22989 52.7772 8.22989 -2847.34 -271.818 52.7772 -271.818 -2999.83 GPRESSURE: 4850 -2811.3 -50.7288 74.6606 0.0691957 -2761.56 -301.689 54.3989 -228.887 -2892.4 PRESSAVG: 4850 -3044.33 -174.841 99.3916 -174.841 -2784.85 -76.5449 99.3916 -76.5449 -2956.7 GPRESSAVG: 4850 -3052.92 -170.177 102.573 -173.564 -2786.22 -89.4105 98.5968 -75.3001 -2947.57 Info: Benchmark time: 1 CPUs 0.0783758 s/step 0.453564 days/ns 2478.57 MB memory ENERGY: 4850 202.4293 555.0053 568.0129 26.7737 -40440.0190 3544.7386 0.0000 0.0000 1667.5422 -33875.5171 80.1438 -35543.0592 -33870.0515 81.3550 -2848.1065 -2821.7542 114480.0000 -2928.6291 -2928.9056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4850 WRITING COORDINATES TO RESTART FILE AT STEP 4850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4900 -3477.86 -263.456 157.604 -263.456 -2871.49 -40.4258 157.604 -40.4258 -3106.48 GPRESSURE: 4900 -3479.34 -194.251 151.778 -247.325 -2833.2 23.8805 148.418 -3.90689 -3039.56 PRESSAVG: 4900 -3014.62 -200.01 180.717 -200.01 -2900.93 -51.0785 180.717 -51.0785 -2916.04 GPRESSAVG: 4900 -3011.19 -198.664 180.179 -189.929 -2900.78 -49.5892 173.639 -48.0827 -2919.26 Info: Benchmark time: 1 CPUs 0.078844 s/step 0.456273 days/ns 2478.57 MB memory ENERGY: 4900 208.2585 557.5414 571.3654 26.2678 -40455.4184 3517.5712 0.0000 0.0000 1692.7057 -33881.7084 81.3532 -35574.4141 -33874.6978 81.0528 -3151.9426 -3117.3676 114480.0000 -2943.8622 -2943.7415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4900 WRITING COORDINATES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4950 -3297.1 -334.006 205.527 -334.006 -2861.74 -125.081 205.527 -125.081 -2647.29 GPRESSURE: 4950 -3300.16 -338.425 138.976 -317.488 -2740.02 -167.197 382.433 -188.853 -2669.68 PRESSAVG: 4950 -3105.14 -167.65 189.781 -167.65 -2808.21 -146.693 189.781 -146.693 -2867.59 GPRESSAVG: 4950 -3107.75 -163.578 182.727 -180.765 -2803.17 -136.268 195.992 -149.345 -2866.17 Info: Benchmark time: 1 CPUs 0.0778031 s/step 0.450249 days/ns 2478.57 MB memory ENERGY: 4950 196.6707 549.2799 565.2833 28.9163 -40428.4165 3532.5925 0.0000 0.0000 1688.6916 -33866.9821 81.1602 -35555.6737 -33858.3344 81.6856 -2935.3770 -2903.2897 114480.0000 -2926.9823 -2925.6954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 4950 WRITING COORDINATES TO RESTART FILE AT STEP 4950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5000 -2984.53 -285.523 89.2064 -285.523 -2890.93 -346.518 89.2064 -346.518 -3244.22 GPRESSURE: 5000 -2977.2 -394.857 31.6032 -265.003 -2913.1 -330.561 7.46857 -441.026 -3165.19 PRESSAVG: 5000 -3031.28 -266.484 111.102 -266.484 -2827.36 -104.29 111.102 -104.29 -3026.54 GPRESSAVG: 5000 -3027.11 -277.83 107.591 -255.341 -2835.42 -113.112 110.679 -111.408 -3023.59 TIMING: 5000 CPU: 398.439, 0.0772249/step Wall: 398.439, 0.0772249/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 207.4944 586.1961 566.2527 23.7962 -40468.5126 3524.1573 0.0000 0.0000 1703.2309 -33857.3851 81.8590 -35560.6160 -33849.4240 81.4584 -3039.8926 -3018.4981 114480.0000 -2961.7278 -2962.0398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 100 TCL: Writing to files with basename md.100. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000 WRITING COORDINATES TO OUTPUT FILE AT STEP 5000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000 TCL: Running for 500 steps PRESSURE: 5000 -2981.4 -283.062 93.1558 -283.062 -2893.86 -349.985 93.1558 -349.985 -3247.49 GPRESSURE: 5000 -2976.39 -395.49 31.3061 -265.635 -2912.39 -331.171 7.1715 -441.635 -3164.87 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000 207.4944 586.1961 566.2527 23.7962 -40468.5126 3524.1573 0.0000 0.0000 1702.9867 -33857.6293 81.8473 -35560.6160 -33850.8039 81.8473 -3040.9163 -3017.8829 114480.0000 -3040.9163 -3017.8829 PRESSURE: 5050 -3010.89 -269.931 249.713 -269.931 -2625.32 -21.3989 249.713 -21.3989 -3025 GPRESSURE: 5050 -3024.34 -169.423 284.494 -223.356 -2602.97 -15.1513 119.132 -36.5938 -2960.75 PRESSAVG: 5050 -3001.43 -119.333 128.376 -119.333 -2896.59 -151.388 128.376 -151.388 -2904 GPRESSAVG: 5050 -3004.71 -114.197 130.537 -124.274 -2894.67 -158.026 127.046 -141.372 -2901.78 Info: Initial time: 1 CPUs 0.0755629 s/step 0.437286 days/ns 2478.57 MB memory ENERGY: 5050 200.7164 578.8409 566.0476 26.7930 -40403.6567 3511.7712 0.0000 0.0000 1776.6705 -33742.8170 85.3886 -35519.4876 -33732.6105 83.9133 -2887.0689 -2862.6840 114480.0000 -2934.0064 -2933.7209 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5050 WRITING COORDINATES TO RESTART FILE AT STEP 5050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5100 -3207.24 -218.919 196.634 -218.919 -2544.76 38.3745 196.634 38.3745 -2988.38 GPRESSURE: 5100 -3184.06 -194.549 143.884 -256.336 -2552.41 95.1327 166.805 67.5083 -2927.78 PRESSAVG: 5100 -2951.72 -214.876 221.922 -214.876 -2785.63 -49.5976 221.922 -49.5976 -2898.77 GPRESSAVG: 5100 -2952.18 -212.066 220.878 -205.714 -2782.95 -45.0511 224.057 -46.4812 -2900.07 Info: Initial time: 1 CPUs 0.0758378 s/step 0.438876 days/ns 2478.57 MB memory ENERGY: 5100 203.3906 575.4587 571.3458 28.7434 -40330.0906 3494.6361 0.0000 0.0000 1795.7089 -33660.8071 86.3036 -35456.5160 -33656.7400 85.5738 -2913.4571 -2888.0822 114480.0000 -2878.7061 -2878.4010 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5100 WRITING COORDINATES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5150 -2876.1 -65.0573 4.10342 -65.0573 -2631.42 113.875 4.10342 113.875 -2570.33 GPRESSURE: 5150 -2792.25 -134.198 -134.19 41.9841 -2635.21 97.2571 1.80393 199.477 -2577.83 PRESSAVG: 5150 -2809.55 -2.59573 138.927 -2.59573 -2516.48 -23.381 138.927 -23.381 -2535.75 GPRESSAVG: 5150 -2805.88 -4.79005 138.651 -3.78538 -2519.14 -19.931 134.93 -33.7303 -2540.09 Info: Initial time: 1 CPUs 0.0760374 s/step 0.440031 days/ns 2478.57 MB memory ENERGY: 5150 209.5049 578.7071 569.0589 28.8266 -40409.6342 3583.4224 0.0000 0.0000 1825.0606 -33615.0539 87.7143 -35440.1145 -33605.5526 87.1269 -2692.6174 -2668.4309 114480.0000 -2620.5905 -2621.7069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5150 WRITING COORDINATES TO RESTART FILE AT STEP 5150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5200 -3049.36 147.631 455.443 147.631 -3071.42 -29.1382 455.443 -29.1382 -3054.43 GPRESSURE: 5200 -3138.09 188.222 271.111 151.89 -2973.51 51.3308 527.939 -42.3947 -2986.82 PRESSAVG: 5200 -2807.77 -111.232 60.5514 -111.232 -2866.63 11.3095 60.5514 11.3095 -2798.28 GPRESSAVG: 5200 -2809.62 -110.498 58.5446 -119.529 -2871.69 14.9861 64.7567 10.1139 -2794.77 Info: Benchmark time: 1 CPUs 0.0787551 s/step 0.455759 days/ns 2478.57 MB memory ENERGY: 5200 215.8869 579.5924 568.3354 33.2258 -40312.1992 3500.0782 0.0000 0.0000 1843.4265 -33571.6540 88.5970 -35415.0805 -33564.4149 88.5462 -3058.4025 -3032.8077 114480.0000 -2824.2268 -2825.3620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5200 WRITING COORDINATES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5250 -2868.14 -162.717 282.425 -162.717 -2843.06 -240.22 282.425 -240.22 -2906.4 GPRESSURE: 5250 -2819.54 -40.0955 260.133 -213.534 -2836.25 -309.395 339.291 -276.989 -2865.04 PRESSAVG: 5250 -2876.51 -80.9182 159.133 -80.9182 -2728.67 -96.612 159.133 -96.612 -2885.04 GPRESSAVG: 5250 -2884.39 -73.2291 154.639 -87.3499 -2717.3 -98.89 161.749 -91.2922 -2887.85 Info: Benchmark time: 1 CPUs 0.0801304 s/step 0.463718 days/ns 2478.57 MB memory ENERGY: 5250 205.7137 584.1743 579.1755 33.3280 -40297.7097 3474.0821 0.0000 0.0000 1866.6008 -33554.6352 89.7107 -35421.2361 -33546.6649 88.8385 -2872.5321 -2840.2785 114480.0000 -2830.0743 -2829.8439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5250 WRITING COORDINATES TO RESTART FILE AT STEP 5250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5300 -2856.73 -28.8649 41.5547 -28.8649 -2518.31 65.0888 41.5547 65.0888 -2513.96 GPRESSURE: 5300 -2813.63 -47.0621 64.4261 -40.3082 -2525.13 20.9893 -2.0038 -38.418 -2464.13 PRESSAVG: 5300 -3039.56 -202.022 194.276 -202.022 -2827.22 -133.549 194.276 -133.549 -2904.05 GPRESSAVG: 5300 -3032.62 -204.544 200.198 -191.302 -2837.51 -136.261 181.53 -138.613 -2898.19 Info: Benchmark time: 1 CPUs 0.0770101 s/step 0.44566 days/ns 2478.57 MB memory ENERGY: 5300 207.8984 590.8816 563.8197 28.1789 -40339.7607 3545.4625 0.0000 0.0000 1889.4228 -33514.0968 90.8076 -35403.5196 -33503.0421 89.8211 -2629.6654 -2600.9637 114480.0000 -2923.6084 -2922.7717 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5300 WRITING COORDINATES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5350 -2868.2 -96.8564 146.094 -96.8564 -2726 -117.344 146.094 -117.344 -2725.2 GPRESSURE: 5350 -2922.62 -53.7911 109.049 -143.031 -2678.9 -61.0502 144.919 -126.28 -2627.84 PRESSAVG: 5350 -2874.65 1.62141 100.416 1.62141 -2756.77 -128.138 100.416 -128.138 -2739.64 GPRESSAVG: 5350 -2874.49 2.87992 94.5953 -1.71503 -2752.17 -124.726 113.405 -120.53 -2744.93 Info: Benchmark time: 1 CPUs 0.0775707 s/step 0.448905 days/ns 2478.57 MB memory ENERGY: 5350 205.9655 591.2267 576.1799 30.1201 -40249.4484 3480.4758 0.0000 0.0000 1872.6747 -33492.8057 90.0027 -35365.4805 -33482.0058 90.5610 -2773.1344 -2743.1164 114480.0000 -2790.3506 -2790.5299 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5350 WRITING COORDINATES TO RESTART FILE AT STEP 5350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5400 -2711.9 -123.73 158.165 -123.73 -2801.55 -305.582 158.165 -305.582 -3100.16 GPRESSURE: 5400 -2662.3 -263.278 259.986 -159.393 -2794.68 -280.452 155.016 -284.567 -3072.32 PRESSAVG: 5400 -2842.74 -101.334 232.088 -101.334 -2637.28 -51.5592 232.088 -51.5592 -2805.42 GPRESSAVG: 5400 -2841.77 -101.789 236.969 -101.978 -2636.85 -59.4984 231.442 -43.4096 -2804.84 Info: Benchmark time: 1 CPUs 0.0768028 s/step 0.444461 days/ns 2478.57 MB memory ENERGY: 5400 207.5398 585.2268 571.6782 32.3776 -40304.9629 3518.5843 0.0000 0.0000 1921.2401 -33468.3162 92.3368 -35389.5563 -33459.0475 91.0618 -2871.2061 -2843.1028 114480.0000 -2761.8131 -2761.1523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5400 WRITING COORDINATES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5450 -2907.22 -141.42 340.939 -141.42 -2921.78 58.9463 340.939 58.9463 -2865.11 GPRESSURE: 5450 -2896.35 -61.9307 388.702 -80.2866 -2874.02 65.6261 446.867 166.006 -2831.9 PRESSAVG: 5450 -2832.51 -197.633 188.421 -197.633 -2839.23 -5.04005 188.421 -5.04005 -2882.03 GPRESSAVG: 5450 -2831.63 -195.804 193.754 -207.358 -2846.14 2.37132 189.26 -18.9227 -2874.02 Info: Benchmark time: 1 CPUs 0.0778023 s/step 0.450245 days/ns 2478.57 MB memory ENERGY: 5450 199.6399 589.9286 577.2898 29.6264 -40266.2277 3482.4810 0.0000 0.0000 1905.1323 -33482.1296 91.5626 -35387.2620 -33474.2842 91.4635 -2898.0390 -2867.4244 114480.0000 -2851.2572 -2850.5974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5450 WRITING COORDINATES TO RESTART FILE AT STEP 5450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5500 -2773.82 -23.1903 32.3751 -23.1903 -2600.58 244.582 32.3751 244.582 -2790.02 GPRESSURE: 5500 -2731.5 77.6673 12.8636 -87.7615 -2641.38 318.163 56.6063 215.756 -2728.87 PRESSAVG: 5500 -2632.07 -97.3085 51.5676 -97.3085 -2631.67 9.77384 51.5676 9.77384 -2772.55 GPRESSAVG: 5500 -2631.24 -109.235 45.2698 -88.4779 -2626.58 4.91323 51.9666 15.4965 -2778.67 TIMING: 5500 CPU: 437.331, 0.0774014/step Wall: 437.331, 0.0774014/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500 203.4515 594.2901 559.7592 26.6261 -40313.9161 3554.0500 0.0000 0.0000 1889.7870 -33485.9522 90.8251 -35375.7393 -33477.6212 90.9737 -2721.4755 -2700.5849 114480.0000 -2678.7600 -2678.8291 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5500 WRITING COORDINATES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 110 TCL: Writing to files with basename md.110. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5500 WRITING COORDINATES TO OUTPUT FILE AT STEP 5500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 5500 TCL: Running for 500 steps PRESSURE: 5500 -2788.41 -32.202 25.1466 -32.202 -2613.47 251.152 25.1466 251.152 -2791.98 GPRESSURE: 5500 -2731.46 76.7256 13.0487 -88.7032 -2640.77 318.85 56.7915 216.442 -2729.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5500 203.4515 594.2901 559.7592 26.6261 -40313.9161 3554.0500 0.0000 0.0000 1889.5102 -33486.2291 90.8118 -35375.7393 -33478.3315 90.8118 -2731.2879 -2700.6933 114480.0000 -2731.2879 -2700.6933 PRESSURE: 5550 -2564.82 -239.36 291.614 -239.36 -2957.23 33.296 291.614 33.296 -2795.36 GPRESSURE: 5550 -2522.4 -176.595 258.504 -157.988 -2948.88 134.099 368.271 38.0818 -2759.35 PRESSAVG: 5550 -2683.45 -136.238 143.22 -136.238 -2806.56 -31.7612 143.22 -31.7612 -2833.38 GPRESSAVG: 5550 -2687.9 -134.16 140.706 -135.627 -2807.99 -22.7415 146.438 -33.2468 -2827.55 Info: Initial time: 1 CPUs 0.0755332 s/step 0.437114 days/ns 2478.57 MB memory ENERGY: 5550 208.8227 592.2309 566.1858 29.9208 -40230.9519 3484.5490 0.0000 0.0000 1940.4109 -33408.8317 93.2581 -35349.2426 -33401.8132 92.9013 -2772.4694 -2743.5435 114480.0000 -2774.4667 -2774.4789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5550 WRITING COORDINATES TO RESTART FILE AT STEP 5550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5600 -2478.69 39.469 80.7658 39.469 -2948.2 199.985 80.7658 199.985 -2632.05 GPRESSURE: 5600 -2507.94 -86.4192 131.509 149.871 -2841.72 297.344 93.3559 83.6686 -2665.59 PRESSAVG: 5600 -2664.98 -3.05862 58.3285 -3.05862 -2716.24 -29.0985 58.3285 -29.0985 -2585.25 GPRESSAVG: 5600 -2658.45 2.02362 64.0336 -7.17222 -2719.76 -45.6525 55.8978 -27.4328 -2588.52 Info: Initial time: 1 CPUs 0.0772744 s/step 0.44719 days/ns 2478.57 MB memory ENERGY: 5600 203.9264 599.4119 567.9508 32.2836 -40202.0704 3477.2819 0.0000 0.0000 1993.0294 -33328.1864 95.7870 -35321.2158 -33321.4439 95.1873 -2686.3137 -2671.7515 114480.0000 -2655.4905 -2655.5732 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5600 WRITING COORDINATES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5650 -2518.65 -89.3294 215.782 -89.3294 -2722.59 -392.889 215.782 -392.889 -2950.1 GPRESSURE: 5650 -2517.34 -79.0852 189.575 -234.078 -2675.39 -455.99 236.742 -318.304 -2885.42 PRESSAVG: 5650 -2642.84 -135.018 182.472 -135.018 -2628.01 -75.0063 182.472 -75.0063 -2826.31 GPRESSAVG: 5650 -2647.54 -133.819 184.668 -143.806 -2620.54 -67.2224 176.894 -77.8947 -2828.4 Info: Initial time: 1 CPUs 0.0767391 s/step 0.444092 days/ns 2478.57 MB memory ENERGY: 5650 211.0456 584.3247 572.4459 30.7710 -40230.2865 3513.5488 0.0000 0.0000 2049.1385 -33269.0122 98.4837 -35318.1506 -33261.4773 96.6426 -2730.4452 -2692.7187 114480.0000 -2699.0553 -2698.8296 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5650 WRITING COORDINATES TO RESTART FILE AT STEP 5650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5700 -2829.01 2.89935 140.583 2.89935 -2454.7 -206.915 140.583 -206.915 -2463.61 GPRESSURE: 5700 -2803.11 76.434 200.269 -17.7151 -2455.37 -169.894 196.892 -265.583 -2409.74 PRESSAVG: 5700 -2542.12 -61.8825 83.8298 -61.8825 -2484.74 -142.021 83.8298 -142.021 -2506.83 GPRESSAVG: 5700 -2541.24 -72.1453 81.9419 -50.5044 -2484.38 -146.376 83.3756 -141.526 -2506.62 Info: Benchmark time: 1 CPUs 0.077216 s/step 0.446852 days/ns 2478.57 MB memory ENERGY: 5700 212.6183 588.8208 573.9591 29.7196 -40207.2913 3560.8551 0.0000 0.0000 2036.2625 -33205.0560 97.8648 -35241.3185 -33197.2576 97.9160 -2582.4391 -2556.0719 114480.0000 -2511.2298 -2510.7446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5700 WRITING COORDINATES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5750 -2806.99 -80.0651 205.566 -80.0651 -2314.83 6.59654 205.566 6.59654 -2628.15 GPRESSURE: 5750 -2758.03 -136.692 149.329 -32.136 -2277.97 26.6829 173.639 35.0563 -2662.96 PRESSAVG: 5750 -2567.78 -117.643 128.611 -117.643 -2671.64 -156.541 128.611 -156.541 -2578.05 GPRESSAVG: 5750 -2567.1 -104.82 129.579 -132.343 -2673.61 -157.866 125.703 -158.675 -2575.76 Info: Benchmark time: 1 CPUs 0.0790649 s/step 0.457551 days/ns 2478.57 MB memory ENERGY: 5750 225.5318 595.6579 568.4673 26.3465 -40254.7631 3577.5770 0.0000 0.0000 2061.6395 -33199.5431 99.0845 -35261.1826 -33189.8809 98.8136 -2583.3247 -2566.3223 114480.0000 -2605.8250 -2605.4912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5750 WRITING COORDINATES TO RESTART FILE AT STEP 5750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5800 -3193.96 -348.555 -12.1679 -348.555 -2734.68 -452.829 -12.1679 -452.829 -2472.24 GPRESSURE: 5800 -3092.98 -424.182 35.2458 -384.452 -2704.02 -388.67 -39.212 -413.342 -2546.88 PRESSAVG: 5800 -2920.18 -198.897 275.602 -198.897 -2526 -20.3243 275.602 -20.3243 -2587.4 GPRESSAVG: 5800 -2916.69 -198.486 270.014 -198.201 -2529.62 -13.5917 279.868 -23.5052 -2587.13 Info: Benchmark time: 1 CPUs 0.0788312 s/step 0.456199 days/ns 2478.57 MB memory ENERGY: 5800 210.2818 618.6298 569.9132 28.3384 -40130.5494 3473.9725 0.0000 0.0000 2055.1778 -33174.2359 98.7739 -35229.4137 -33163.1174 99.2779 -2800.2905 -2781.2922 114480.0000 -2677.8593 -2677.8156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5800 WRITING COORDINATES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5850 -2833.55 106.583 124.494 106.583 -2766.17 62.2656 124.494 62.2656 -2744.11 GPRESSURE: 5850 -2833.8 180.531 89.695 3.65555 -2655.37 2.04236 65.4345 116.405 -2748.12 PRESSAVG: 5850 -2966.81 -85.8357 220.86 -85.8357 -2498.08 -42.8436 220.86 -42.8436 -2669.01 GPRESSAVG: 5850 -2971.93 -88.4721 220.412 -87.8074 -2491.21 -38.8427 221.866 -41.8527 -2674.09 Info: Benchmark time: 1 CPUs 0.0791557 s/step 0.458077 days/ns 2478.57 MB memory ENERGY: 5850 226.3264 607.8240 566.7809 30.7143 -40168.7985 3494.9621 0.0000 0.0000 2079.7349 -33162.4559 99.9542 -35242.1908 -33152.2543 98.9433 -2781.2769 -2745.7630 114480.0000 -2711.3015 -2712.4098 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5850 WRITING COORDINATES TO RESTART FILE AT STEP 5850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5900 -2928.54 -59.603 100.076 -59.603 -2641.3 -115.789 100.076 -115.789 -2602.21 GPRESSURE: 5900 -2884.43 29.3893 164.222 -112.024 -2635.4 -239.341 4.8405 20.8409 -2574.05 PRESSAVG: 5900 -2639.6 53.0526 245.983 53.0526 -2566.81 -3.70138 245.983 -3.70138 -2521.56 GPRESSAVG: 5900 -2634.25 53.007 257.002 59.9178 -2575.39 -10.9196 248.185 -3.64936 -2519.13 Info: Benchmark time: 1 CPUs 0.0759932 s/step 0.439776 days/ns 2478.57 MB memory ENERGY: 5900 223.6913 598.7845 568.9381 33.4670 -40215.8463 3541.7886 0.0000 0.0000 2094.4556 -33154.7212 100.6617 -35249.1768 -33144.8883 100.4021 -2724.0166 -2697.9583 114480.0000 -2575.9904 -2576.2585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5900 WRITING COORDINATES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 5950 -2679.76 -12.0026 7.6806 -12.0026 -2911.5 -176.909 7.6806 -176.909 -3111.64 GPRESSURE: 5950 -2624.52 42.9065 8.08189 -54.32 -2910.63 -384.049 4.61228 -82.8133 -3073.94 PRESSAVG: 5950 -2869.07 -64.2778 163.211 -64.2778 -2548.91 -110.211 163.211 -110.211 -2669.73 GPRESSAVG: 5950 -2871.92 -76.9625 165.869 -57.764 -2541.21 -116.28 162.224 -112.198 -2676.42 Info: Benchmark time: 1 CPUs 0.0806499 s/step 0.466724 days/ns 2478.57 MB memory ENERGY: 5950 233.2783 614.5483 565.7941 25.6826 -40142.1467 3489.6476 0.0000 0.0000 2082.5454 -33130.6504 100.0893 -35213.1958 -33121.7821 100.6929 -2900.9665 -2869.6996 114480.0000 -2695.9069 -2696.5178 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 5950 WRITING COORDINATES TO RESTART FILE AT STEP 5950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 5950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6000 -3166.63 -3.3355 285.862 -3.3355 -2715.94 7.53865 285.862 7.53865 -2842.12 GPRESSURE: 6000 -3129.83 29.7122 329.206 0.142552 -2724.22 10.9166 269.283 52.4136 -2789.98 PRESSAVG: 6000 -3021.09 31.4957 271.209 31.4957 -2936.62 -7.41028 271.209 -7.41028 -2900.07 GPRESSAVG: 6000 -3022.69 43.5496 249.31 17.8784 -2943.86 1.87731 285.352 -0.696569 -2894.48 TIMING: 6000 CPU: 476.43, 0.0778571/step Wall: 476.43, 0.0778571/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 215.1511 612.5088 562.4482 34.3472 -40018.2129 3428.6075 0.0000 0.0000 2085.7676 -33079.3826 100.2441 -35165.1502 -33069.8072 100.4228 -2908.2275 -2881.3406 114480.0000 -2952.5928 -2953.6771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 120 TCL: Writing to files with basename md.120. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 6000 WRITING COORDINATES TO OUTPUT FILE AT STEP 6000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 6000 TCL: Running for 500 steps PRESSURE: 6000 -3163.62 -1.99849 288.431 -1.99849 -2723.72 -0.223343 288.431 -0.223343 -2842.54 GPRESSURE: 6000 -3130.08 30.1673 327.954 0.597621 -2723.5 10.626 268.031 52.1231 -2790.28 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6000 215.1511 612.5088 562.4482 34.3472 -40018.2129 3428.6075 0.0000 0.0000 2085.4681 -33079.6821 100.2297 -35165.1502 -33070.7881 100.2297 -2909.9574 -2881.2871 114480.0000 -2909.9574 -2881.2871 PRESSURE: 6050 -2956.77 -166.884 49.065 -166.884 -2910.66 -183.184 49.065 -183.184 -2374.08 GPRESSURE: 6050 -2896.43 -20.0905 -11.9083 -152.434 -2922.85 -188.646 112.845 -220.963 -2360.23 PRESSAVG: 6050 -2824.35 24.0836 56.8686 24.0836 -2834.7 59.1729 56.8686 59.1729 -2655.44 GPRESSAVG: 6050 -2820.41 27.522 69.9481 26.7834 -2839.69 58.3603 52.7029 48.7011 -2654.48 Info: Initial time: 1 CPUs 0.076549 s/step 0.442992 days/ns 2478.57 MB memory ENERGY: 6050 245.8301 640.9225 563.3851 30.9802 -40148.1383 3540.6617 0.0000 0.0000 2159.9542 -32966.4046 103.8096 -35126.3588 -32956.5026 103.1166 -2747.1723 -2726.5039 114480.0000 -2771.4993 -2771.5282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6050 WRITING COORDINATES TO RESTART FILE AT STEP 6050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6100 -2742.4 69.6273 -48.4795 69.6273 -2639.76 51.3971 -48.4795 51.3971 -2746.6 GPRESSURE: 6100 -2734.04 72.2123 -43.1221 163.344 -2646.67 44.7033 -102.439 62.0055 -2673.53 PRESSAVG: 6100 -2815.84 -12.4962 39.2365 -12.4962 -2502.11 99.2772 39.2365 99.2772 -2334.68 GPRESSAVG: 6100 -2812.47 -13.6776 50.0349 -7.88879 -2499.09 107.822 25.932 100.731 -2338.45 Info: Initial time: 1 CPUs 0.0774692 s/step 0.448317 days/ns 2478.57 MB memory ENERGY: 6100 222.4293 626.0285 561.7444 33.4161 -40095.4345 3553.9968 0.0000 0.0000 2200.0907 -32897.7288 105.7386 -35097.8194 -32886.8773 105.4958 -2709.5847 -2684.7463 114480.0000 -2550.8770 -2550.0035 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6100 WRITING COORDINATES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 487.514 LDB: ============== END OF LOAD BALANCING =============== 487.514 LDB: =============== DONE WITH MIGRATION ================ 487.514 PRESSURE: 6150 -2390.22 -257.543 318.035 -257.543 -2472.77 -66.6153 318.035 -66.6153 -2608.29 GPRESSURE: 6150 -2356.94 -245.224 192.235 -286.548 -2420.28 -22.6273 278.452 -54.4307 -2600.15 PRESSAVG: 6150 -2476.97 -192.669 139.507 -192.669 -2594.26 -101.531 139.507 -101.531 -2434.53 GPRESSAVG: 6150 -2481.39 -199.318 122.444 -185.65 -2590.9 -115.653 156.639 -91.966 -2435.16 Info: Initial time: 1 CPUs 0.080176 s/step 0.463982 days/ns 2478.57 MB memory ENERGY: 6150 210.3541 613.5236 581.1801 33.1521 -40034.7739 3507.0928 0.0000 0.0000 2222.0049 -32867.4663 106.7918 -35089.4712 -32856.9495 106.8420 -2490.4296 -2459.1248 114480.0000 -2501.9215 -2502.4816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6150 WRITING COORDINATES TO RESTART FILE AT STEP 6150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 491.499 LDB: ============== END OF LOAD BALANCING =============== 491.499 LDB: =============== DONE WITH MIGRATION ================ 491.499 PRESSURE: 6200 -2213.57 -43.001 283.917 -43.001 -2289.56 21.4288 283.917 21.4288 -2724.25 GPRESSURE: 6200 -2265.04 -105.55 193.945 40.453 -2262.47 113.128 374.113 10.2145 -2656.11 PRESSAVG: 6200 -2558.17 -61.3544 168.707 -61.3544 -2688.53 35.8817 168.707 35.8817 -2579.33 GPRESSAVG: 6200 -2564.04 -58.213 179.518 -65.7257 -2684.36 37.3504 161.151 28.8539 -2577.21 Info: Benchmark time: 1 CPUs 0.0793315 s/step 0.459094 days/ns 2478.57 MB memory ENERGY: 6200 224.2243 650.7316 579.7289 36.0025 -40044.8427 3517.8881 0.0000 0.0000 2244.2684 -32791.9989 107.8618 -35036.2673 -32786.2999 107.6552 -2409.1249 -2394.5420 114480.0000 -2608.6756 -2608.5375 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6200 WRITING COORDINATES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6250 -2564.74 22.4819 463.186 22.4819 -2507.9 35.3502 463.186 35.3502 -2560.55 GPRESSURE: 6250 -2566.95 -49.8234 334.485 47.1549 -2440.08 160.809 376.278 49.1689 -2525.93 PRESSAVG: 6250 -2393.06 -206.85 209.047 -206.85 -2576.83 50.1575 209.047 50.1575 -2586.05 GPRESSAVG: 6250 -2390.96 -202.174 209.43 -201.414 -2581.8 50.3877 212.517 53.3221 -2580.99 Info: Benchmark time: 1 CPUs 0.077525 s/step 0.44864 days/ns 2478.57 MB memory ENERGY: 6250 232.5023 620.0782 578.6427 36.0311 -40067.1335 3560.5885 0.0000 0.0000 2276.0605 -32763.2302 109.3898 -35039.2907 -32752.6253 109.2286 -2544.3931 -2510.9852 114480.0000 -2518.6465 -2517.9160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6250 WRITING COORDINATES TO RESTART FILE AT STEP 6250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6300 -2178.99 -291.772 372.502 -291.772 -2666.58 -100.81 372.502 -100.81 -2603.17 GPRESSURE: 6300 -2247.63 -345.994 393.653 -284.884 -2609.06 -103.461 342.638 -311.366 -2508.96 PRESSAVG: 6300 -2356.73 -151.865 233.758 -151.865 -2378.94 -137.502 233.758 -137.502 -2460.33 GPRESSAVG: 6300 -2356.47 -161.614 229.208 -154.883 -2380.62 -134.661 238.638 -141.311 -2461.99 Info: Benchmark time: 1 CPUs 0.0777777 s/step 0.450103 days/ns 2478.57 MB memory ENERGY: 6300 227.3174 615.0432 562.9710 32.3932 -39987.3985 3529.6443 0.0000 0.0000 2293.6017 -32726.4278 110.2328 -35020.0295 -32714.0575 109.7768 -2482.9131 -2455.2179 114480.0000 -2398.6661 -2399.6902 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6300 WRITING COORDINATES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6350 -2479.34 -236.934 174.439 -236.934 -2594.21 -61.7008 174.439 -61.7008 -2411.04 GPRESSURE: 6350 -2410.38 -148.995 161.491 -242.396 -2680.23 -162.011 148.297 105.708 -2304.47 PRESSAVG: 6350 -2513.36 15.3065 188.006 15.3065 -2502.75 -164.771 188.006 -164.771 -2632.57 GPRESSAVG: 6350 -2519.53 19.2833 191.774 10.1297 -2505.35 -161.79 177.162 -168.742 -2623.47 Info: Benchmark time: 1 CPUs 0.0778459 s/step 0.450497 days/ns 2478.57 MB memory ENERGY: 6350 234.8387 626.3075 574.7086 35.8863 -39933.1891 3503.0867 0.0000 0.0000 2298.9938 -32659.3676 110.4920 -34958.3613 -32650.5670 110.4842 -2494.8632 -2465.0249 114480.0000 -2549.5607 -2549.4500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6350 WRITING COORDINATES TO RESTART FILE AT STEP 6350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6400 -2345.81 -375.954 56.797 -375.954 -2220.94 84.9834 56.797 84.9834 -2477.32 GPRESSURE: 6400 -2293.33 -407.767 -3.0333 -374.773 -2170.59 172.891 -65.9537 82.2808 -2480.71 PRESSAVG: 6400 -2465.25 -173.008 246.282 -173.008 -2344.41 -103.172 246.282 -103.172 -2486.49 GPRESSAVG: 6400 -2463.48 -169.479 238.601 -168.79 -2338.5 -99.8429 249.629 -101.713 -2492.28 Info: Benchmark time: 1 CPUs 0.0788428 s/step 0.456266 days/ns 2478.57 MB memory ENERGY: 6400 240.9205 635.1456 576.0156 27.4404 -40024.2816 3556.2022 0.0000 0.0000 2370.1240 -32618.4333 113.9106 -34988.5574 -32607.2962 111.8985 -2348.0200 -2314.8732 114480.0000 -2432.0475 -2431.4210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6400 WRITING COORDINATES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6450 -2519.13 -61.4691 -195.997 -61.4691 -2728.7 119.734 -195.997 119.734 -2777.45 GPRESSURE: 6450 -2570.42 -44.9944 -218.434 47.0679 -2722.73 150.51 -155.964 -93.3509 -2658.47 PRESSAVG: 6450 -2481.98 -128.135 147.281 -128.135 -2457.13 127.99 147.281 127.99 -2542.12 GPRESSAVG: 6450 -2486.71 -125.985 152.901 -137.542 -2456.49 115.449 148.518 133.805 -2539.39 Info: Benchmark time: 1 CPUs 0.0772254 s/step 0.446906 days/ns 2478.57 MB memory ENERGY: 6450 231.1097 636.2160 570.2257 31.2598 -39930.2016 3492.4833 0.0000 0.0000 2363.0225 -32605.8845 113.5693 -34968.9070 -32596.2534 113.4249 -2675.0952 -2650.5418 114480.0000 -2493.7440 -2494.1965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6450 WRITING COORDINATES TO RESTART FILE AT STEP 6450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6500 -2771.41 -235.67 137.328 -235.67 -2645.37 -100.172 137.328 -100.172 -2714.87 GPRESSURE: 6500 -2749.38 -277.6 200.739 -219.713 -2662.38 -73.3838 126.539 -32.561 -2686.85 PRESSAVG: 6500 -2683.21 -159.078 183.601 -159.078 -2750.29 -30.6555 183.601 -30.6555 -2357.37 GPRESSAVG: 6500 -2676.69 -158.997 177.213 -164.615 -2759.03 -23.2658 186.144 -29.2872 -2355.44 TIMING: 6500 CPU: 515.624, 0.078047/step Wall: 515.624, 0.078047/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500 232.3774 645.4081 574.5073 35.2683 -39885.3714 3445.0653 0.0000 0.0000 2349.0896 -32603.6554 112.8996 -34952.7450 -32593.4079 112.8972 -2710.5501 -2699.5348 114480.0000 -2596.9552 -2597.0533 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6500 WRITING COORDINATES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 130 TCL: Writing to files with basename md.130. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 6500 WRITING COORDINATES TO OUTPUT FILE AT STEP 6500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 6500 TCL: Running for 500 steps PRESSURE: 6500 -2784.52 -240.664 147.441 -240.664 -2652.46 -103.48 147.441 -103.48 -2723.95 GPRESSURE: 6500 -2751.14 -277.165 200.619 -219.278 -2662.09 -70.8625 126.42 -30.0398 -2685.85 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 6500 232.3774 645.4081 574.5073 35.2683 -39885.3714 3445.0653 0.0000 0.0000 2348.7539 -32603.9910 112.8835 -34952.7450 -32594.3057 112.8835 -2720.3114 -2699.6940 114480.0000 -2720.3114 -2699.6940 PRESSURE: 6550 -2979.09 -34.6391 295.758 -34.6391 -3053.06 -139.609 295.758 -139.609 -2804.13 GPRESSURE: 6550 -2927.11 -7.64242 392.975 -37.8005 -3069.68 -154.641 268.589 -299.614 -2768.94 PRESSAVG: 6550 -2850.35 -123.298 235.079 -123.298 -2471.43 -17.5457 235.079 -17.5457 -2590.23 GPRESSAVG: 6550 -2852.57 -138.267 241.127 -104.278 -2466.55 -17.4278 225.831 -21.515 -2594.91 Info: Initial time: 1 CPUs 0.0772759 s/step 0.447199 days/ns 2478.57 MB memory ENERGY: 6550 241.4671 630.2454 570.9233 34.0211 -39836.9310 3459.6729 0.0000 0.0000 2398.0163 -32502.5849 115.2511 -34900.6012 -32495.2642 115.2175 -2945.4248 -2921.9078 114480.0000 -2637.3381 -2638.0094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6550 WRITING COORDINATES TO RESTART FILE AT STEP 6550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6600 -2676.3 -42.7229 441.251 -42.7229 -2582.15 -335.677 441.251 -335.677 -2603.01 GPRESSURE: 6600 -2680.84 36.8284 327.255 -17.7972 -2589.58 -277.361 462.397 -248.774 -2537.22 PRESSAVG: 6600 -2747.86 -145.045 118.09 -145.045 -2768.46 -19.9854 118.09 -19.9854 -2570.25 GPRESSAVG: 6600 -2745.5 -125.8 110.933 -155.639 -2771.74 -15.4501 123.645 -28.8188 -2568.84 Info: Initial time: 1 CPUs 0.0795528 s/step 0.460375 days/ns 2478.57 MB memory ENERGY: 6600 236.5036 644.5448 577.6245 41.5737 -39767.2195 3400.2689 0.0000 0.0000 2476.7669 -32389.9372 119.0359 -34866.7040 -32378.9533 117.5658 -2620.4875 -2602.5445 114480.0000 -2695.5245 -2695.3594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6600 WRITING COORDINATES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6650 -2747.43 203.012 -23.1629 203.012 -2359.82 -207.449 -23.1629 -207.449 -2400.32 GPRESSURE: 6650 -2701.29 333.409 54.0104 57.0642 -2307.28 -270.43 49.193 -153.406 -2386.92 PRESSAVG: 6650 -2695.68 -149.746 271.205 -149.746 -2634.63 -153.497 271.205 -153.497 -2289.18 GPRESSAVG: 6650 -2694.06 -153.625 284.312 -158.447 -2634.13 -153.742 267.441 -141.79 -2291.92 Info: Initial time: 1 CPUs 0.0777681 s/step 0.450047 days/ns 2478.57 MB memory ENERGY: 6650 236.3337 648.1408 589.5303 33.5580 -39823.8417 3482.5013 0.0000 0.0000 2496.5077 -32337.2700 119.9847 -34833.7776 -32324.8594 119.3831 -2502.5242 -2465.1639 114480.0000 -2539.8290 -2540.0361 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6650 WRITING COORDINATES TO RESTART FILE AT STEP 6650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6700 -2837.99 -66.0975 248.174 -66.0975 -2531.18 134.822 248.174 134.822 -2320.92 GPRESSURE: 6700 -2771.75 -85.2264 270.104 -134.598 -2585.98 167.956 245.072 -7.29344 -2265.23 PRESSAVG: 6700 -2643.29 -119.589 175.696 -119.589 -2528.7 -103.484 175.696 -103.484 -2504.11 GPRESSAVG: 6700 -2647.9 -124.848 165.564 -112.795 -2529.66 -95.3626 184.779 -107.708 -2502.72 Info: Benchmark time: 1 CPUs 0.079806 s/step 0.46184 days/ns 2478.57 MB memory ENERGY: 6700 232.9568 651.8158 587.3529 33.8777 -39745.6734 3440.5115 0.0000 0.0000 2485.6674 -32313.4913 119.4637 -34799.1587 -32299.6030 119.8829 -2563.3649 -2540.9885 114480.0000 -2558.7018 -2560.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6700 WRITING COORDINATES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6750 -2339.11 -177.078 289.215 -177.078 -2426.78 -42.3875 289.215 -42.3875 -2482.28 GPRESSURE: 6750 -2305.52 -238.565 205.811 -67.8357 -2335.97 -37.7045 451.923 -22.675 -2513.51 PRESSAVG: 6750 -2633.6 -141.114 102.675 -141.114 -2405.12 -202.055 102.675 -202.055 -2368.86 GPRESSAVG: 6750 -2631.68 -149.848 105.088 -128.61 -2399.59 -206.634 107.642 -211.875 -2373.08 Info: Benchmark time: 1 CPUs 0.0773288 s/step 0.447504 days/ns 2478.57 MB memory ENERGY: 6750 238.2167 660.6680 576.8568 32.2668 -39773.8768 3445.7121 0.0000 0.0000 2514.0420 -32306.1144 120.8274 -34820.1564 -32293.9180 120.1441 -2416.0565 -2385.0001 114480.0000 -2469.1942 -2468.1181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6750 WRITING COORDINATES TO RESTART FILE AT STEP 6750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6800 -2497.51 -135.731 167.708 -135.731 -2365.42 -230.268 167.708 -230.268 -2454.76 GPRESSURE: 6800 -2420.51 -133.089 122.814 -290.229 -2349.3 -280.663 126.636 -174.676 -2447.36 PRESSAVG: 6800 -2494.03 -114.556 170.061 -114.556 -2412.87 -34.6385 170.061 -34.6385 -2520.02 GPRESSAVG: 6800 -2490.9 -99.3986 165.337 -123.917 -2417.76 -32.3214 157.57 -20.1274 -2515.16 Info: Benchmark time: 1 CPUs 0.0790618 s/step 0.457534 days/ns 2478.57 MB memory ENERGY: 6800 241.0659 644.5905 580.9715 33.8735 -39743.4580 3429.5685 0.0000 0.0000 2483.9055 -32329.4827 119.3790 -34813.3882 -32318.0182 121.3368 -2439.2305 -2405.7249 114480.0000 -2475.6399 -2474.6051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6800 WRITING COORDINATES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6850 -2491.58 -278.524 -89.2995 -278.524 -2843.31 31.0895 -89.2995 31.0895 -2544.8 GPRESSURE: 6850 -2480.52 -207.49 -129.082 -348.111 -2757.32 56.6285 -74.6238 2.8368 -2551.97 PRESSAVG: 6850 -2461.96 -138.073 120.02 -138.073 -2231.76 -97.5112 120.02 -97.5112 -2414.23 GPRESSAVG: 6850 -2471.91 -143.182 115.433 -138.768 -2225.36 -90.8244 127.612 -104.83 -2412.63 Info: Benchmark time: 1 CPUs 0.0784833 s/step 0.454186 days/ns 2478.57 MB memory ENERGY: 6850 238.4425 648.3972 583.0480 31.9228 -39810.7707 3456.4176 0.0000 0.0000 2547.7201 -32304.8225 122.4460 -34852.5427 -32294.6780 121.0986 -2626.5646 -2596.6024 114480.0000 -2369.3167 -2369.9677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6850 WRITING COORDINATES TO RESTART FILE AT STEP 6850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6900 -2625.61 -211.51 394.519 -211.51 -2256.88 -16.2726 394.519 -16.2726 -2413.68 GPRESSURE: 6900 -2551.44 -163.726 382.249 -143.111 -2299.64 -42.1969 508.721 130.233 -2378.91 PRESSAVG: 6900 -2510.3 -280.839 169.476 -280.839 -2653.18 -148.999 169.476 -148.999 -2444.23 GPRESSAVG: 6900 -2505.71 -283.362 179.672 -277.232 -2655.73 -165.245 165.239 -142.405 -2448.34 Info: Benchmark time: 1 CPUs 0.0775942 s/step 0.449041 days/ns 2478.57 MB memory ENERGY: 6900 224.8882 673.1006 582.2885 34.0594 -39722.0583 3402.7432 0.0000 0.0000 2538.2931 -32266.6853 121.9929 -34804.9784 -32252.8553 122.0195 -2432.0566 -2409.9985 114480.0000 -2535.9026 -2536.5938 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6900 WRITING COORDINATES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 6950 -2406.52 -424.082 475.082 -424.082 -2497.44 -169.681 475.082 -169.681 -2411.63 GPRESSURE: 6950 -2361.98 -696.865 445.947 -498.13 -2499.48 -101.44 489.964 -132.661 -2410.16 PRESSAVG: 6950 -2465.63 -146.909 239.763 -146.909 -2563.22 -19.0426 239.763 -19.0426 -2462.43 GPRESSAVG: 6950 -2466.89 -150.637 232.531 -150.459 -2563.25 -9.08227 232.402 -34.0057 -2463.37 Info: Benchmark time: 1 CPUs 0.0778573 s/step 0.450563 days/ns 2478.57 MB memory ENERGY: 6950 244.5118 666.8454 570.5720 30.7254 -39714.6745 3423.7447 0.0000 0.0000 2589.1116 -32189.1636 124.4353 -34778.2752 -32178.1366 122.8994 -2438.5301 -2423.8750 114480.0000 -2497.0937 -2497.8407 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 6950 WRITING COORDINATES TO RESTART FILE AT STEP 6950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 6950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7000 -2548.59 -266.854 -180.902 -266.854 -2544.87 -92.8422 -180.902 -92.8422 -2167.18 GPRESSURE: 7000 -2513.95 -218.719 -234.939 -212.907 -2491.94 -51.6217 -83.7153 -204.356 -2161.67 PRESSAVG: 7000 -2440.37 -145.786 -13.25 -145.786 -2604.97 27.5026 -13.25 27.5026 -2355.72 GPRESSAVG: 7000 -2442.3 -145.116 -6.99099 -150.039 -2602.97 25.0328 -4.42167 37.3928 -2354.07 TIMING: 7000 CPU: 554.961, 0.0782837/step Wall: 554.961, 0.0782837/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 230.4495 669.6936 580.6661 34.8582 -39728.5389 3430.3527 0.0000 0.0000 2603.1907 -32179.3282 125.1120 -34782.5189 -32166.7829 124.3724 -2420.2141 -2389.1878 114480.0000 -2467.0213 -2466.4488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 140 TCL: Writing to files with basename md.140. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 7000 WRITING COORDINATES TO OUTPUT FILE AT STEP 7000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 7000 TCL: Running for 500 steps PRESSURE: 7000 -2541.54 -260.799 -188.11 -260.799 -2537.86 -99.3628 -188.11 -99.3628 -2167.84 GPRESSURE: 7000 -2512.26 -217.89 -235.227 -212.078 -2491.27 -52.7529 -84.0031 -205.487 -2162.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7000 230.4495 669.6936 580.6661 34.8582 -39728.5389 3430.3527 0.0000 0.0000 2602.8402 -32179.6786 125.0952 -34782.5189 -32168.7524 125.0952 -2415.7457 -2388.6896 114480.0000 -2415.7457 -2388.6896 PRESSURE: 7050 -2349.42 -242.445 158.352 -242.445 -2480.46 -446.234 158.352 -446.234 -2227.96 GPRESSURE: 7050 -2252.44 -207.824 261.837 -151.921 -2433.89 -354.634 132.4 -512.423 -2306.14 PRESSAVG: 7050 -2505.69 -248.022 176.125 -248.022 -2511.55 -176.463 176.125 -176.463 -2379.47 GPRESSAVG: 7050 -2504.09 -250.293 173.407 -238.668 -2508.89 -168.895 173.022 -189.216 -2380.72 Info: Initial time: 1 CPUs 0.0772361 s/step 0.446968 days/ns 2478.57 MB memory ENERGY: 7050 239.8850 682.2802 590.2438 37.0187 -39651.2957 3406.6149 0.0000 0.0000 2616.2950 -32078.9581 125.7418 -34695.2531 -32065.1959 126.1428 -2352.6142 -2330.8244 114480.0000 -2465.5664 -2464.5664 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7050 WRITING COORDINATES TO RESTART FILE AT STEP 7050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7100 -2705.91 -192.375 14.5171 -192.375 -2710.01 -3.86631 14.5171 -3.86631 -2840.52 GPRESSURE: 7100 -2703.37 -154.681 18.3552 -414.809 -2708.52 -106.711 159.024 20.1554 -2801.21 PRESSAVG: 7100 -2530 -68.8947 207.217 -68.8947 -2579.14 -91.8652 207.217 -91.8652 -2667.44 GPRESSAVG: 7100 -2530.93 -54.2827 196.255 -83.1968 -2576.24 -103.341 207.343 -79.5542 -2671.88 Info: Initial time: 1 CPUs 0.0781229 s/step 0.4521 days/ns 2478.57 MB memory ENERGY: 7100 260.7539 649.6645 584.3469 36.8742 -39533.1882 3311.8191 0.0000 0.0000 2687.1232 -32002.6064 129.1459 -34689.7296 -31994.7203 127.3027 -2752.1460 -2737.6995 114480.0000 -2592.1940 -2593.0177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7100 WRITING COORDINATES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7150 -2757.36 -5.28124 163.843 -5.28124 -2509.37 -137.297 163.843 -137.297 -2721.72 GPRESSURE: 7150 -2837.04 53.5393 126.011 -54.865 -2443.41 25.1531 314.57 -120.661 -2647.71 PRESSAVG: 7150 -2782.83 -201.539 181.651 -201.539 -2596.01 -164.624 181.651 -164.624 -2675.05 GPRESSAVG: 7150 -2781.97 -220.735 190.568 -186.724 -2603.9 -161.579 182.722 -162.113 -2669.51 Info: Initial time: 1 CPUs 0.0821788 s/step 0.475572 days/ns 2478.57 MB memory ENERGY: 7150 256.5633 680.0175 585.0210 37.5471 -39495.1707 3305.5526 0.0000 0.0000 2710.8588 -31919.6104 130.2866 -34630.4692 -31908.3668 129.1262 -2662.8168 -2642.7210 114480.0000 -2684.6299 -2685.1257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7150 WRITING COORDINATES TO RESTART FILE AT STEP 7150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7200 -2542.65 14.3824 188.312 14.3824 -2460.97 -68.0898 188.312 -68.0898 -2472.97 GPRESSURE: 7200 -2407.33 30.3802 289.027 72.2953 -2479.33 -49.7387 293.202 -91.8133 -2503.86 PRESSAVG: 7200 -2651.99 -138.379 219.879 -138.379 -2529.74 -63.3145 219.879 -63.3145 -2588.89 GPRESSAVG: 7200 -2656.22 -133.109 222.877 -135.724 -2525.69 -62.0969 214.661 -73.2282 -2589.3 Info: Benchmark time: 1 CPUs 0.0775482 s/step 0.448775 days/ns 2478.57 MB memory ENERGY: 7200 230.7630 692.1964 581.8677 39.4827 -39520.7585 3380.3873 0.0000 0.0000 2713.3341 -31882.7273 130.4056 -34596.0614 -31872.7069 130.6357 -2492.1959 -2463.5049 114480.0000 -2590.2081 -2590.4026 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7200 WRITING COORDINATES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7250 -2636.53 90.0616 420.696 90.0616 -2656.74 171.855 420.696 171.855 -2532.87 GPRESSURE: 7250 -2662.19 69.8168 457.14 -75.8281 -2562.84 166.267 502.879 124.355 -2511.73 PRESSAVG: 7250 -2565.88 74.9729 198.892 74.9729 -2366.03 -96.994 198.892 -96.994 -2363.21 GPRESSAVG: 7250 -2563.39 82.199 196.135 66.9923 -2359.17 -102.638 204.988 -87.6192 -2369.08 Info: Benchmark time: 1 CPUs 0.0792155 s/step 0.458423 days/ns 2478.57 MB memory ENERGY: 7250 274.9847 695.0001 582.5850 36.7200 -39683.9753 3512.7207 0.0000 0.0000 2754.4172 -31827.5477 132.3801 -34581.9649 -31821.0924 132.2636 -2608.7115 -2578.9207 114480.0000 -2431.7085 -2430.5500 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7250 WRITING COORDINATES TO RESTART FILE AT STEP 7250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7300 -2003.63 -101.266 32.1632 -101.266 -2475.09 -36.2497 32.1632 -36.2497 -2783.59 GPRESSURE: 7300 -1970.62 -34.5498 90.6086 -25.3148 -2452.66 -23.7311 -2.20888 -29.2842 -2765.07 PRESSAVG: 7300 -2333.24 -272.92 221.908 -272.92 -2376.44 -100.683 221.908 -100.683 -2361.35 GPRESSAVG: 7300 -2330.35 -281.167 226.705 -267.72 -2390.84 -98.1733 214.102 -100.593 -2352.73 Info: Benchmark time: 1 CPUs 0.0797546 s/step 0.461543 days/ns 2478.57 MB memory ENERGY: 7300 244.1668 669.7187 591.4133 33.8578 -39486.3493 3386.9574 0.0000 0.0000 2721.0218 -31839.2135 130.7751 -34560.2353 -31828.8163 132.9505 -2420.7692 -2396.1160 114480.0000 -2357.0120 -2357.9730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7300 WRITING COORDINATES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7350 -2019.6 -238.065 -13.6942 -238.065 -2467.5 212.203 -13.6942 212.203 -2299.24 GPRESSURE: 7350 -1996.14 -316.453 13.4669 -236.738 -2353.36 138.607 64.1655 178.95 -2337.22 PRESSAVG: 7350 -2308.71 7.11336 44.3865 7.11336 -2545.39 -11.2832 44.3865 -11.2832 -2419.3 GPRESSAVG: 7350 -2306.15 9.10893 35.5295 1.2293 -2538.89 -0.731767 46.6261 -25.6838 -2425.99 Info: Benchmark time: 1 CPUs 0.075412 s/step 0.436412 days/ns 2478.57 MB memory ENERGY: 7350 252.0138 673.6357 580.8023 33.6628 -39568.9529 3474.6460 0.0000 0.0000 2773.1871 -31781.0053 133.2822 -34554.1924 -31768.9200 132.5465 -2262.1098 -2228.9064 114480.0000 -2424.4683 -2423.6774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7350 WRITING COORDINATES TO RESTART FILE AT STEP 7350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7400 -2781.7 -158.609 251.135 -158.609 -2350.24 36.2132 251.135 36.2132 -2104.99 GPRESSURE: 7400 -2746.48 -189.576 259.39 82.3631 -2297.46 40.9641 154.191 -46.4746 -2121.99 PRESSAVG: 7400 -2303.21 -136.406 260.963 -136.406 -2427.02 -17.451 260.963 -17.451 -2262.37 GPRESSAVG: 7400 -2305.16 -133.164 262.677 -124.625 -2425.59 -29.808 254.353 -6.41382 -2260.77 Info: Benchmark time: 1 CPUs 0.0777252 s/step 0.449799 days/ns 2478.57 MB memory ENERGY: 7400 241.5531 672.2682 596.1728 30.6932 -39531.4858 3423.4363 0.0000 0.0000 2747.0063 -31820.3560 132.0239 -34567.3623 -31811.1958 132.9036 -2412.3110 -2388.6409 114480.0000 -2330.8682 -2330.5066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7400 WRITING COORDINATES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7450 -2372.61 -168.198 149.888 -168.198 -2555.13 -63.8128 149.888 -63.8128 -2453.23 GPRESSURE: 7450 -2378.44 -230.643 249.333 -139.415 -2497.64 -60.2964 211.333 71.1119 -2437.81 PRESSAVG: 7450 -2032.8 -93.5374 205.312 -93.5374 -2491.25 -60.9504 205.312 -60.9504 -2424.56 GPRESSAVG: 7450 -2035.02 -93.7413 204.795 -102.057 -2496.68 -48.4599 208.903 -67.4453 -2422.4 Info: Benchmark time: 1 CPUs 0.0807472 s/step 0.467287 days/ns 2478.57 MB memory ENERGY: 7450 252.8583 698.6942 594.5976 37.7459 -39568.2665 3419.1482 0.0000 0.0000 2767.6043 -31797.6181 133.0139 -34565.2224 -31782.0314 133.3231 -2460.3263 -2437.9634 114480.0000 -2316.2037 -2318.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7450 WRITING COORDINATES TO RESTART FILE AT STEP 7450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7500 -2590.88 134.335 187.616 134.335 -2345.14 -105.678 187.616 -105.678 -2411.1 GPRESSURE: 7500 -2511.96 167.382 155.475 88.5675 -2338.45 -218.31 263.644 -322.369 -2413.79 PRESSAVG: 7500 -2237.69 -15.2545 77.0652 -15.2545 -2370.25 -19.7705 77.0652 -19.7705 -2338.35 GPRESSAVG: 7500 -2229.82 -23.8734 81.3163 -11.7088 -2369.1 -26.9325 70.9629 -14.7956 -2346.76 TIMING: 7500 CPU: 594.694, 0.0790742/step Wall: 594.694, 0.0790742/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500 235.9264 671.1516 594.2980 44.3022 -39545.2797 3412.4383 0.0000 0.0000 2805.2156 -31781.9476 134.8215 -34587.1632 -31766.6972 133.0165 -2449.0405 -2421.3993 114480.0000 -2315.4293 -2315.2270 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7500 WRITING COORDINATES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 150 TCL: Writing to files with basename md.150. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 7500 WRITING COORDINATES TO OUTPUT FILE AT STEP 7500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 7500 TCL: Running for 500 steps PRESSURE: 7500 -2595.61 146.36 190.169 146.36 -2339.13 -105.815 190.169 -105.815 -2400.34 GPRESSURE: 7500 -2511.75 168.656 156.514 89.8414 -2338.85 -217.445 264.683 -321.504 -2411.92 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 7500 235.9264 671.1516 594.2980 44.3022 -39545.2797 3412.4383 0.0000 0.0000 2804.8310 -31782.3323 134.8030 -34587.1632 -31769.8970 134.8030 -2445.0249 -2420.8429 114480.0000 -2445.0249 -2420.8429 PRESSURE: 7550 -2979.62 -238.576 260.894 -238.576 -2628.92 -137.79 260.894 -137.79 -2482.32 GPRESSURE: 7550 -3078.16 -338.809 85.2731 -154.792 -2554.38 -54.5177 225.332 -87.9914 -2387.61 PRESSAVG: 7550 -2731.73 -29.6401 173.411 -29.6401 -2558.99 -36.1395 173.411 -36.1395 -2372.7 GPRESSAVG: 7550 -2739.75 -20.883 168.583 -41.8926 -2560.18 -37.8877 187.052 -37.5619 -2363.82 Info: Initial time: 1 CPUs 0.0758657 s/step 0.439038 days/ns 2478.57 MB memory ENERGY: 7550 274.4155 695.5703 602.9994 35.4574 -39440.8031 3327.7574 0.0000 0.0000 2861.4880 -31643.1151 137.5260 -34504.6030 -31629.7205 135.8473 -2696.9533 -2673.3827 114480.0000 -2554.4731 -2554.5852 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7550 WRITING COORDINATES TO RESTART FILE AT STEP 7550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7600 -2648.78 -534.115 248.173 -534.115 -2709.17 -420.59 248.173 -420.59 -2439.39 GPRESSURE: 7600 -2534.56 -426.167 327.632 -626.191 -2743.43 -248.622 259.158 -396.023 -2429.5 PRESSAVG: 7600 -2526.83 -229.441 87.5847 -229.441 -2479.07 -157.976 87.5847 -157.976 -2465.35 GPRESSAVG: 7600 -2529.5 -229.57 87.8374 -215.206 -2471.72 -149.334 81.0931 -161.235 -2467.85 Info: Initial time: 1 CPUs 0.0812711 s/step 0.470319 days/ns 2478.57 MB memory ENERGY: 7600 260.7704 709.5322 602.1390 41.3479 -39393.9151 3326.4912 0.0000 0.0000 2893.2177 -31560.4168 139.0510 -34453.6344 -31549.1173 138.4631 -2599.1145 -2569.1656 114480.0000 -2490.4137 -2489.6920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7600 WRITING COORDINATES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7650 -2647.02 39.7796 65.8854 39.7796 -2387.66 -129.337 65.8854 -129.337 -2406.15 GPRESSURE: 7650 -2619.62 7.24214 -5.50651 -72.0417 -2303.59 -200.576 46.0855 -171.712 -2429.1 PRESSAVG: 7650 -2291.68 -60.7099 -7.60407 -60.7099 -2461.26 -151.931 -7.60407 -151.931 -2201.96 GPRESSAVG: 7650 -2287.42 -60.1708 -0.426752 -59.7811 -2471.9 -154.741 -4.76734 -147.604 -2197.48 Info: Initial time: 1 CPUs 0.0775997 s/step 0.449072 days/ns 2478.57 MB memory ENERGY: 7650 256.6627 696.3979 588.5018 42.5953 -39354.7561 3331.2122 0.0000 0.0000 2899.2305 -31540.1559 139.3400 -34439.3863 -31531.0130 139.3640 -2480.2784 -2450.7719 114480.0000 -2318.3001 -2318.9337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7650 WRITING COORDINATES TO RESTART FILE AT STEP 7650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7700 -2373.75 -60.4356 -50.1154 -60.4356 -2618.56 -101.919 -50.1154 -101.919 -2556.1 GPRESSURE: 7700 -2318.62 -239.567 -0.314727 8.11861 -2588.69 -119.133 41.019 -10.8423 -2568 PRESSAVG: 7700 -2577.63 -39.4415 134.853 -39.4415 -2506.73 -118.7 134.853 -118.7 -2517.33 GPRESSAVG: 7700 -2570.61 -44.5243 136.425 -46.0596 -2502.04 -120.756 135.055 -127.236 -2526.42 Info: Benchmark time: 1 CPUs 0.0774182 s/step 0.448022 days/ns 2478.57 MB memory ENERGY: 7700 260.6861 705.1810 588.6066 34.7392 -39225.4529 3267.5956 0.0000 0.0000 2896.6876 -31471.9568 139.2178 -34368.6444 -31459.7364 139.1627 -2516.1355 -2491.7710 114480.0000 -2533.8970 -2533.0246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7700 WRITING COORDINATES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7750 -2668.04 72.3846 51.075 72.3846 -2648.59 44.8859 51.075 44.8859 -2728.08 GPRESSURE: 7750 -2756.73 229.768 2.26991 190.204 -2539.62 49.235 50.4732 91.332 -2692.29 PRESSAVG: 7750 -2639.46 -73.7882 123.674 -73.7882 -2644.94 -302.529 123.674 -302.529 -2728.89 GPRESSAVG: 7750 -2651.71 -67.2027 116.192 -63.3331 -2640.03 -300.753 123.593 -296.39 -2719.91 Info: Benchmark time: 1 CPUs 0.0796512 s/step 0.460945 days/ns 2478.57 MB memory ENERGY: 7750 267.3286 712.0139 594.7526 36.9291 -39243.8944 3258.9710 0.0000 0.0000 2963.2769 -31410.6224 142.4181 -34373.8993 -31395.7029 140.3288 -2681.5677 -2662.8809 114480.0000 -2671.0980 -2670.5511 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7750 WRITING COORDINATES TO RESTART FILE AT STEP 7750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7800 -2593.26 -72.7798 198.399 -72.7798 -2405.63 157.308 198.399 157.308 -2657.56 GPRESSURE: 7800 -2465.56 -187.373 144.988 70.6329 -2407.05 171.215 211.827 157.119 -2687.77 PRESSAVG: 7800 -2557.32 -57.5645 124.416 -57.5645 -2371.52 -43.7089 124.416 -43.7089 -2426.4 GPRESSAVG: 7800 -2554.21 -49.9547 133.073 -61.927 -2377.02 -41.3026 124.497 -58.2596 -2429.92 Info: Benchmark time: 1 CPUs 0.0791178 s/step 0.457858 days/ns 2478.57 MB memory ENERGY: 7800 272.8040 701.0275 607.8085 44.4354 -39345.5909 3330.5489 0.0000 0.0000 2983.7692 -31405.1974 143.4030 -34388.9667 -31390.2203 141.8656 -2552.1523 -2520.1265 114480.0000 -2451.7453 -2453.7144 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7800 WRITING COORDINATES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7850 -1969.98 -416.155 350.721 -416.155 -2144.2 -272.766 350.721 -272.766 -2544.66 GPRESSURE: 7850 -1902.05 -337.327 417.708 -456.982 -2178.57 -323.063 240.524 -300.842 -2518.7 PRESSAVG: 7850 -2428.92 -137.622 183.281 -137.622 -2223.59 46.8739 183.281 46.8739 -2548.33 GPRESSAVG: 7850 -2427.72 -142.415 188.62 -142.949 -2223.61 44.1294 183.384 59.8946 -2551.06 Info: Benchmark time: 1 CPUs 0.0768842 s/step 0.444932 days/ns 2478.57 MB memory ENERGY: 7850 240.8911 716.3328 590.8898 40.4745 -39246.5738 3312.6503 0.0000 0.0000 2960.6222 -31384.7131 142.2905 -34345.3353 -31370.7399 142.2995 -2219.6111 -2199.7722 114480.0000 -2400.2808 -2400.7970 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7850 WRITING COORDINATES TO RESTART FILE AT STEP 7850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7900 -2679.93 -131.606 -17.9892 -131.606 -3245.64 -172.73 -17.9892 -172.73 -2764.59 GPRESSURE: 7900 -2598.28 42.6753 18.4874 -177.967 -3173.94 -253.743 39.1584 -175.659 -2816.97 PRESSAVG: 7900 -2215.6 -55.0146 144.629 -55.0146 -2640.53 -35.2744 144.629 -35.2744 -2558.49 GPRESSAVG: 7900 -2222.38 -49.0399 140.475 -62.2255 -2637.93 -27.6606 143.804 -47.0261 -2553.39 Info: Benchmark time: 1 CPUs 0.0773073 s/step 0.44738 days/ns 2478.57 MB memory ENERGY: 7900 277.8330 692.6157 596.0547 40.9661 -39292.9502 3302.4505 0.0000 0.0000 2993.2601 -31389.7701 143.8591 -34383.0302 -31373.5061 143.0795 -2896.7185 -2863.0608 114480.0000 -2471.5433 -2471.2327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7900 WRITING COORDINATES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7950 -3113.63 -198.152 312.447 -198.152 -2611.72 -170.888 312.447 -170.888 -2445.67 GPRESSURE: 7950 -3114.78 -297.574 250.653 -172.328 -2543.48 -303.472 242.418 -59.6679 -2426.88 PRESSAVG: 7950 -2709.75 -141.433 128.975 -141.433 -2709.91 15.389 128.975 15.389 -2314.29 GPRESSAVG: 7950 -2703.31 -155.556 120.395 -122.701 -2711.36 9.52922 129.727 21.7192 -2323.64 Info: Benchmark time: 1 CPUs 0.0779953 s/step 0.451362 days/ns 2478.57 MB memory ENERGY: 7950 254.0199 705.7251 599.8884 39.7411 -39250.2872 3294.7907 0.0000 0.0000 2975.0846 -31381.0375 142.9856 -34356.1220 -31367.7857 142.4224 -2723.6739 -2695.0454 114480.0000 -2577.9813 -2579.4355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 7950 WRITING COORDINATES TO RESTART FILE AT STEP 7950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 7950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8000 -2867.06 -165.775 50.8645 -165.775 -2554.07 -163.586 50.8645 -163.586 -2652.86 GPRESSURE: 8000 -2878.38 -122.069 58.1158 -305.849 -2511.26 -108.954 26.2642 -158.385 -2602.92 PRESSAVG: 8000 -2752.36 -95.6847 159.048 -95.6847 -2388.16 -193.954 159.048 -193.954 -2420.8 GPRESSAVG: 8000 -2749.35 -85.5274 162.238 -102.184 -2390.22 -190.139 151.873 -188.633 -2420.93 TIMING: 8000 CPU: 633.888, 0.0779709/step Wall: 633.888, 0.0779709/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 257.7205 729.7207 600.3121 44.8907 -39289.3857 3297.3924 0.0000 0.0000 3021.6169 -31337.7323 145.2220 -34359.3492 -31325.2312 143.5440 -2691.3287 -2664.1858 114480.0000 -2520.4411 -2520.1666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 160 TCL: Writing to files with basename md.160. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 8000 WRITING COORDINATES TO OUTPUT FILE AT STEP 8000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 8000 TCL: Running for 500 steps PRESSURE: 8000 -2865.97 -180.109 46.9495 -180.109 -2550.38 -173.678 46.9495 -173.678 -2659.98 GPRESSURE: 8000 -2879.4 -123.516 59.114 -307.295 -2512.82 -108.402 27.2624 -157.833 -2601.36 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8000 257.7205 729.7207 600.3121 44.8907 -39289.3857 3297.3924 0.0000 0.0000 3021.1987 -31338.1505 145.2019 -34359.3492 -31324.7167 145.2019 -2692.1115 -2664.5269 114480.0000 -2692.1115 -2664.5269 PRESSURE: 8050 -3048.24 -239.711 93.3014 -239.711 -2360.42 -305.816 93.3014 -305.816 -2336.74 GPRESSURE: 8050 -3061.3 -167.092 151.476 -289.537 -2322.66 -159.608 48.0667 -462.614 -2275.15 PRESSAVG: 8050 -2424.04 -218.423 261.855 -218.423 -2325.66 -51.512 261.855 -51.512 -2296.02 GPRESSAVG: 8050 -2422.18 -217.233 268.287 -217.373 -2331.43 -52.8381 272.947 -54.3774 -2292.57 Info: Initial time: 1 CPUs 0.0778683 s/step 0.450627 days/ns 2478.57 MB memory ENERGY: 8050 268.4694 718.3658 598.6285 45.3105 -39300.7846 3367.7999 0.0000 0.0000 3032.9469 -31269.2636 145.7665 -34302.2105 -31252.7129 145.5175 -2581.7983 -2553.0357 114480.0000 -2348.5739 -2348.7273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8050 WRITING COORDINATES TO RESTART FILE AT STEP 8050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8100 -2649.29 -393.959 -70.8804 -393.959 -2765.65 -58.5246 -70.8804 -58.5246 -2325.6 GPRESSURE: 8100 -2620.4 -192.331 -58.1357 -540.236 -2676.34 -136.387 -171.254 -28.1753 -2350.32 PRESSAVG: 8100 -2617.53 -127.455 121.666 -127.455 -2469.82 -78.4681 121.666 -78.4681 -2232.66 GPRESSAVG: 8100 -2623.7 -130.073 126.059 -125.406 -2461.43 -85.4284 123.14 -73.4803 -2234.8 Info: Initial time: 1 CPUs 0.0804096 s/step 0.465333 days/ns 2478.57 MB memory ENERGY: 8100 258.8096 736.6875 595.3340 34.9233 -39202.7141 3293.2351 0.0000 0.0000 3064.9344 -31218.7901 147.3039 -34283.7245 -31202.5025 146.0682 -2580.1812 -2549.0223 114480.0000 -2440.0035 -2439.9749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8100 WRITING COORDINATES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 644.975 LDB: ============== END OF LOAD BALANCING =============== 644.975 LDB: =============== DONE WITH MIGRATION ================ 644.975 PRESSURE: 8150 -1892.6 -340.813 221.121 -340.813 -2291.14 -164.185 221.121 -164.185 -2193.98 GPRESSURE: 8150 -1882.57 -393.204 165.693 -341.057 -2208.76 -144.497 155.221 -127.883 -2166.87 PRESSAVG: 8150 -2285.24 -142.423 280.779 -142.423 -2318.66 0.121994 280.779 0.121994 -2249.04 GPRESSAVG: 8150 -2281.09 -139.241 268.867 -139.414 -2322.35 10.1274 273.776 -1.79041 -2244.08 Info: Initial time: 1 CPUs 0.0797487 s/step 0.461509 days/ns 2478.57 MB memory ENERGY: 8150 250.4460 730.1383 602.1406 42.7178 -39247.4144 3356.6025 0.0000 0.0000 3114.3635 -31151.0057 149.6795 -34265.3692 -31135.9232 147.9292 -2125.9089 -2086.0695 114480.0000 -2284.3118 -2282.5084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8150 WRITING COORDINATES TO RESTART FILE AT STEP 8150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 648.866 LDB: ============== END OF LOAD BALANCING =============== 648.866 LDB: =============== DONE WITH MIGRATION ================ 648.866 PRESSURE: 8200 -2535.91 13.4114 118.427 13.4114 -2420.68 239.94 118.427 239.94 -2410.24 GPRESSURE: 8200 -2525.05 81.0787 123.914 -29.4895 -2406.55 98.8673 100.813 200.937 -2362.9 PRESSAVG: 8200 -2084.09 -268.596 192.97 -268.596 -2262.24 -97.0626 192.97 -97.0626 -2186.1 GPRESSAVG: 8200 -2080.45 -280.273 193.779 -269.514 -2261.23 -95.1605 196.652 -106.494 -2190.94 Info: Benchmark time: 1 CPUs 0.0779215 s/step 0.450934 days/ns 2478.57 MB memory ENERGY: 8200 263.3079 707.6558 596.2386 40.3700 -39101.7787 3292.6676 0.0000 0.0000 3113.5761 -31087.9628 149.6416 -34201.5389 -31070.5240 149.2533 -2455.6138 -2431.4968 114480.0000 -2177.4801 -2177.5420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8200 WRITING COORDINATES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8250 -2612.1 -89.1286 50.5954 -89.1286 -3060.23 -88.6474 50.5954 -88.6474 -3188.4 GPRESSURE: 8250 -2646.56 -133.82 57.8819 -78.9313 -3074.35 -157.054 -55.7703 60.0341 -3061.52 PRESSAVG: 8250 -2542.87 -88.9424 204.081 -88.9424 -2638.85 -43.4351 204.081 -43.4351 -2481.82 GPRESSAVG: 8250 -2548.73 -82.4823 197.322 -94.4415 -2636.9 -44.5541 211.606 -42.2005 -2475.87 Info: Benchmark time: 1 CPUs 0.0755386 s/step 0.437145 days/ns 2478.57 MB memory ENERGY: 8250 270.2603 730.0794 594.0977 41.1272 -38997.7030 3155.7075 0.0000 0.0000 3142.5779 -31063.8529 151.0355 -34206.4309 -31053.2460 149.9283 -2953.5792 -2927.4739 114480.0000 -2554.5145 -2553.8348 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8250 WRITING COORDINATES TO RESTART FILE AT STEP 8250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8300 -2592.77 -193.701 41.0227 -193.701 -2908.61 16.707 41.0227 16.707 -2065.39 GPRESSURE: 8300 -2519.95 -252.835 -48.4647 -282.01 -2861.08 -77.0547 -29.7576 -7.77155 -2122.6 PRESSAVG: 8300 -2673.02 -180.097 71.7691 -180.097 -2629.52 -186.095 71.7691 -186.095 -2589 GPRESSAVG: 8300 -2671.69 -178.601 77.341 -178.633 -2627.2 -178.238 66.3186 -190.048 -2591.81 Info: Benchmark time: 1 CPUs 0.079814 s/step 0.461886 days/ns 2478.57 MB memory ENERGY: 8300 249.8839 762.7436 607.3561 42.5576 -39082.0347 3287.0152 0.0000 0.0000 3124.4497 -31008.0285 150.1642 -34132.4782 -30998.8245 150.7246 -2522.2567 -2501.2117 114480.0000 -2630.5152 -2630.2334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8300 WRITING COORDINATES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8350 -2355.42 -321.556 -77.1757 -321.556 -2170.41 -8.63949 -77.1757 -8.63949 -2392.53 GPRESSURE: 8350 -2361.78 -246.934 -154.602 -465.622 -2137.34 2.74408 -10.5355 -9.37063 -2322.24 PRESSAVG: 8350 -2384.33 -231.557 111.899 -231.557 -2446.48 -103.674 111.899 -103.674 -2293.6 GPRESSAVG: 8350 -2384.16 -239.744 116.091 -225.887 -2446.06 -124.038 120.118 -86.8356 -2296.63 Info: Benchmark time: 1 CPUs 0.0773852 s/step 0.447831 days/ns 2478.57 MB memory ENERGY: 8350 262.7705 744.3144 605.5034 43.8713 -39082.3872 3268.6665 0.0000 0.0000 3093.7089 -31063.5522 148.6868 -34157.2611 -31050.8404 150.9544 -2306.1183 -2273.7876 114480.0000 -2374.8042 -2375.6179 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8350 WRITING COORDINATES TO RESTART FILE AT STEP 8350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8400 -2089.72 -9.6625 250.659 -9.6625 -2215.44 67.7647 250.659 67.7647 -2061.19 GPRESSURE: 8400 -2101.38 38.2979 326.29 90.0062 -2159.05 156.017 104.982 105.491 -2036.69 PRESSAVG: 8400 -2349.39 -7.35655 61.457 -7.35655 -2563.41 133.003 61.457 133.003 -2298.88 GPRESSAVG: 8400 -2351.41 1.47597 59.4638 -11.2004 -2571.94 144.028 45.5548 129.512 -2287.64 Info: Benchmark time: 1 CPUs 0.0825474 s/step 0.477705 days/ns 2478.57 MB memory ENERGY: 8400 269.4269 744.1229 600.5063 43.3917 -39210.0471 3331.1598 0.0000 0.0000 3216.0312 -31005.4083 154.5657 -34221.4395 -30990.4585 151.8547 -2122.1153 -2099.0379 114480.0000 -2403.8944 -2403.6618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8400 WRITING COORDINATES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8450 -2432.81 -351.438 362.213 -351.438 -2455.34 115.901 362.213 115.901 -1692.94 GPRESSURE: 8450 -2416.3 -274.593 417.989 -340.904 -2328.74 30.7687 345.265 231.176 -1761.9 PRESSAVG: 8450 -2067.66 -113.626 163.649 -113.626 -2208.79 -11.5043 163.649 -11.5043 -2005.57 GPRESSAVG: 8450 -2066.3 -108.98 158.638 -113.247 -2201.44 -4.32566 182.883 -16.3715 -2015.63 Info: Benchmark time: 1 CPUs 0.0833825 s/step 0.482538 days/ns 2478.57 MB memory ENERGY: 8450 270.0687 759.2106 600.2611 43.2024 -39270.8414 3405.9873 0.0000 0.0000 3197.2050 -30994.9063 153.6609 -34192.1113 -30980.1633 152.9970 -2193.6954 -2168.9791 114480.0000 -2094.0057 -2094.4564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8450 WRITING COORDINATES TO RESTART FILE AT STEP 8450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8500 -2176.25 -85.5228 -50.3536 -85.5228 -2542.64 -145.223 -50.3536 -145.223 -1853.31 GPRESSURE: 8500 -2183.09 -146.978 -134 -177.107 -2511.14 -102.541 82.0076 -162.315 -1810.73 PRESSAVG: 8500 -2323.06 -60.8567 205.268 -60.8567 -2377.27 -160.787 205.268 -160.787 -2107.8 GPRESSAVG: 8500 -2328.13 -64.8257 194.291 -61.5119 -2376.86 -171.064 201.506 -159.689 -2105.65 TIMING: 8500 CPU: 673.878, 0.0795784/step Wall: 673.878, 0.0795784/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500 261.8483 752.9002 604.3654 46.7335 -39162.4541 3325.9714 0.0000 0.0000 3178.9125 -30991.7228 152.7818 -34170.6353 -30977.5742 152.5064 -2190.7334 -2168.3223 114480.0000 -2269.3782 -2270.2117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8500 WRITING COORDINATES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 170 TCL: Writing to files with basename md.170. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 8500 WRITING COORDINATES TO OUTPUT FILE AT STEP 8500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 8500 TCL: Running for 500 steps PRESSURE: 8500 -2178.11 -86.8281 -48.6726 -86.8281 -2540.84 -153.679 -48.6726 -153.679 -1850.88 GPRESSURE: 8500 -2184.16 -147.028 -133.87 -177.157 -2509.92 -104.345 82.1371 -164.119 -1810.61 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 8500 261.8483 752.9002 604.3654 46.7335 -39162.4541 3325.9714 0.0000 0.0000 3178.4615 -30992.1738 152.7601 -34170.6353 -30978.8941 152.7601 -2189.9406 -2168.2280 114480.0000 -2189.9406 -2168.2280 PRESSURE: 8550 -2023.39 -138.287 162.815 -138.287 -2195.14 -33.8852 162.815 -33.8852 -1876.06 GPRESSURE: 8550 -1952.63 12.7698 110.922 -255.054 -2192.84 -15.7316 236.049 -290.735 -1888.63 PRESSAVG: 8550 -2132.36 -206.167 191.355 -206.167 -2193.24 -150.935 191.355 -150.935 -2336.11 GPRESSAVG: 8550 -2128.65 -189.693 203.145 -219.846 -2205.59 -137.259 181.405 -163.224 -2329.94 Info: Initial time: 1 CPUs 0.080578 s/step 0.466308 days/ns 2478.57 MB memory ENERGY: 8550 255.8464 749.6748 611.9320 41.6565 -39094.2755 3326.6607 0.0000 0.0000 3238.8976 -30869.6075 155.6647 -34108.5051 -30853.0639 155.1618 -2031.5319 -2011.3659 114480.0000 -2220.5730 -2221.3920 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8550 WRITING COORDINATES TO RESTART FILE AT STEP 8550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8600 -2346.7 -105.454 199.5 -105.454 -1942.58 153.826 199.5 153.826 -2283.83 GPRESSURE: 8600 -2338.34 -106.736 121.506 -48.3615 -1838.09 233.21 273.347 228.534 -2321.53 PRESSAVG: 8600 -2304.26 -196.984 129.229 -196.984 -2191.12 -22.8058 129.229 -22.8058 -2135.07 GPRESSAVG: 8600 -2304.68 -212.671 126.934 -180.482 -2184.32 -42.5928 138.305 0.706657 -2140.89 Info: Initial time: 1 CPUs 0.0751635 s/step 0.434974 days/ns 2478.57 MB memory ENERGY: 8600 254.8552 754.7319 590.1810 35.3750 -39028.8450 3280.1444 0.0000 0.0000 3256.5856 -30856.9720 156.5148 -34113.5576 -30843.3004 155.4223 -2191.0377 -2165.9868 114480.0000 -2210.1493 -2209.9640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8600 WRITING COORDINATES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8650 -2015.89 -74.2393 85.9322 -74.2393 -2167.7 -460.72 85.9322 -460.72 -2493.85 GPRESSURE: 8650 -2052.08 25.3547 119.241 -98.1256 -2199.47 -523.154 40.3857 -471.31 -2383.8 PRESSAVG: 8650 -2258.66 -126.525 214.716 -126.525 -2273.58 -133.91 214.716 -133.91 -2335.89 GPRESSAVG: 8650 -2264.72 -107.74 212.648 -146.249 -2273.37 -131.94 219.182 -136.703 -2328.1 Info: Initial time: 1 CPUs 0.0758952 s/step 0.439208 days/ns 2478.57 MB memory ENERGY: 8650 281.4090 777.9468 599.8244 49.2161 -39079.1057 3280.5367 0.0000 0.0000 3318.4472 -30771.7256 159.4880 -34090.1728 -30760.1688 157.4305 -2225.8132 -2211.7812 114480.0000 -2289.3748 -2288.7295 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8650 WRITING COORDINATES TO RESTART FILE AT STEP 8650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8700 -2084.38 -67.4321 13.5928 -67.4321 -2031.43 -317.622 13.5928 -317.622 -2041.13 GPRESSURE: 8700 -1978.2 -34.9841 -3.066 -144.664 -2026.94 -428.256 -11.0905 -107.998 -2077.36 PRESSAVG: 8700 -2054.09 -128.94 20.3272 -128.94 -2257.69 -192.715 20.3272 -192.715 -2161.67 GPRESSAVG: 8700 -2047.77 -146.995 26.9388 -110.581 -2256.7 -184.659 12.3647 -193.358 -2169.3 Info: Benchmark time: 1 CPUs 0.0754959 s/step 0.436898 days/ns 2478.57 MB memory ENERGY: 8700 276.6354 767.0272 615.9612 38.9755 -39059.6199 3358.3756 0.0000 0.0000 3284.4884 -30718.1565 157.8559 -34002.6449 -30701.5109 158.5969 -2052.3116 -2027.4972 114480.0000 -2157.8172 -2157.9224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8700 WRITING COORDINATES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8750 -1975.75 -427.292 358.793 -427.292 -1419.14 -292.042 358.793 -292.042 -1983.08 GPRESSURE: 8750 -1966.73 -333.648 191.552 -418.384 -1349.21 -513.466 612.246 -356.99 -1972.33 PRESSAVG: 8750 -1976.9 -121.232 181.603 -121.232 -1835.29 -129.46 181.603 -129.46 -2117.58 GPRESSAVG: 8750 -1972.62 -120.511 173.865 -133.372 -1840.29 -141.379 191.224 -140.267 -2119.43 Info: Benchmark time: 1 CPUs 0.0759383 s/step 0.439458 days/ns 2478.57 MB memory ENERGY: 8750 270.6697 754.8687 607.4757 40.5329 -39084.9466 3426.4254 0.0000 0.0000 3372.9414 -30612.0329 162.1070 -33984.9743 -30596.8115 160.2109 -1792.6592 -1762.7574 114480.0000 -1976.5927 -1977.4487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8750 WRITING COORDINATES TO RESTART FILE AT STEP 8750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8800 -2625.78 -183.482 -106.843 -183.482 -2510.77 -34.8802 -106.843 -34.8802 -2139.17 GPRESSURE: 8800 -2624.39 6.46059 -16.4799 -150.254 -2426.87 122.4 -62.2375 -74.6267 -2129.31 PRESSAVG: 8800 -2256.05 -26.869 151.21 -26.869 -2271.2 -207.424 151.21 -207.424 -2029.44 GPRESSAVG: 8800 -2258.71 -31.2888 159.355 -10.8942 -2268.57 -196.125 143.011 -188.226 -2029.78 Info: Benchmark time: 1 CPUs 0.0762439 s/step 0.441226 days/ns 2478.57 MB memory ENERGY: 8800 278.8595 777.8137 612.4873 46.2054 -38918.8908 3237.9843 0.0000 0.0000 3358.7965 -30606.7441 161.4272 -33965.5406 -30588.8835 160.0734 -2425.2381 -2393.5204 114480.0000 -2185.5626 -2185.6842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8800 WRITING COORDINATES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8850 -2035.75 -266.119 339.028 -266.119 -1698.33 -512.67 339.028 -512.67 -1617.69 GPRESSURE: 8850 -1978.03 -303.167 376.915 -223.208 -1751.1 -544.196 325.533 -569.32 -1590.2 PRESSAVG: 8850 -2305.25 -23.5419 79.7182 -23.5419 -2075.4 -270.971 79.7182 -270.971 -2100.9 GPRESSAVG: 8850 -2306.14 -9.64674 78.1921 -27.6743 -2081.5 -280.388 81.355 -284.707 -2095.05 Info: Benchmark time: 1 CPUs 0.077188 s/step 0.44669 days/ns 2478.57 MB memory ENERGY: 8850 270.5278 786.4555 609.1448 45.3680 -39043.8708 3398.0848 0.0000 0.0000 3337.8473 -30596.4426 160.4203 -33934.2899 -30584.5731 161.6833 -1783.9253 -1773.1114 114480.0000 -2160.5172 -2160.8957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8850 WRITING COORDINATES TO RESTART FILE AT STEP 8850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8900 -2404.46 -209.108 38.5094 -209.108 -2135.42 111.43 38.5094 111.43 -2089.8 GPRESSURE: 8900 -2394.03 -158.372 82.1161 -112.442 -2121.77 149.342 93.7 -12.0075 -2060.77 PRESSAVG: 8900 -2054.46 -259.655 75.1362 -259.655 -2117.49 -37.5522 75.1362 -37.5522 -1716.57 GPRESSAVG: 8900 -2062.25 -269.864 71.1667 -258.932 -2112.03 -27.223 83.2514 -27.6065 -1716.77 Info: Benchmark time: 1 CPUs 0.0760535 s/step 0.440125 days/ns 2478.57 MB memory ENERGY: 8900 290.1578 810.2671 595.9705 44.0524 -39018.3847 3312.9223 0.0000 0.0000 3401.7260 -30563.2887 163.4904 -33965.0146 -30544.3517 162.9693 -2209.8912 -2192.1911 114480.0000 -1962.8378 -1963.6820 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8900 WRITING COORDINATES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8950 -2302.6 -251.792 -23.6552 -251.792 -2302.93 82.2433 -23.6552 82.2433 -2640.97 GPRESSURE: 8950 -2283.3 -107.971 -10.9754 -160.173 -2310.68 80.666 -179.594 -35.3443 -2600.35 PRESSAVG: 8950 -2009.13 45.815 83.6976 45.815 -2085.48 -103.479 83.6976 -103.479 -1992.67 GPRESSAVG: 8950 -2006.67 54.5348 84.4693 45.3265 -2089.66 -97.3331 80.4121 -114.743 -1995.27 Info: Benchmark time: 1 CPUs 0.0762513 s/step 0.441269 days/ns 2478.57 MB memory ENERGY: 8950 282.1912 799.7791 600.2965 40.8422 -38967.2000 3289.5152 0.0000 0.0000 3367.3115 -30587.2644 161.8364 -33954.5759 -30570.2148 162.4838 -2415.5011 -2398.1085 114480.0000 -2029.0929 -2030.5317 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 8950 WRITING COORDINATES TO RESTART FILE AT STEP 8950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 8950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9000 -1965.64 -203.282 130.242 -203.282 -2360.28 109.11 130.242 109.11 -1797.93 GPRESSURE: 9000 -1928.42 -217.58 349.817 -90.304 -2297.27 -6.55167 -25.1713 74.9642 -1805.08 PRESSAVG: 9000 -2292.64 -113.142 97.1124 -113.142 -2380.56 -35.667 97.1124 -35.667 -1925.77 GPRESSAVG: 9000 -2285.86 -109.904 112.681 -119.819 -2385.51 -35.1552 88.8724 -38.5134 -1927.37 TIMING: 9000 CPU: 712.428, 0.0766747/step Wall: 712.428, 0.0766747/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 278.5585 772.4701 615.5555 39.2955 -38934.1515 3283.9335 0.0000 0.0000 3331.2209 -30613.1176 160.1019 -33944.3384 -30596.2094 162.0613 -2041.2859 -2010.2587 114480.0000 -2199.6596 -2199.5780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 180 TCL: Writing to files with basename md.180. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 9000 WRITING COORDINATES TO OUTPUT FILE AT STEP 9000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 9000 TCL: Running for 500 steps PRESSURE: 9000 -1971.89 -212.1 129.744 -212.1 -2361.6 116.054 129.744 116.054 -1786.95 GPRESSURE: 9000 -1928.37 -219.282 349.625 -92.0064 -2297.32 -5.79759 -25.3633 75.7183 -1804.48 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9000 278.5585 772.4701 615.5555 39.2955 -38934.1515 3283.9335 0.0000 0.0000 3330.7469 -30613.5916 160.0791 -33944.3384 -30597.9006 160.0791 -2040.1469 -2010.0573 114480.0000 -2040.1469 -2010.0573 PRESSURE: 9050 -2429.77 -69.681 26.3901 -69.681 -2033.09 -78.9617 26.3901 -78.9617 -1843.14 GPRESSURE: 9050 -2476.81 31.7296 -1.7369 -69.2457 -1951.43 -94.7733 19.8658 -59.2059 -1765.51 PRESSAVG: 9050 -2219.98 -180.789 69.0156 -180.789 -2377.9 19.9586 69.0156 19.9586 -2256.21 GPRESSAVG: 9050 -2225.46 -190.009 67.264 -178.033 -2372.53 11.1721 62.6214 34.3197 -2254.6 Info: Initial time: 1 CPUs 0.0759753 s/step 0.439672 days/ns 2478.57 MB memory ENERGY: 9050 268.8019 801.0769 606.3581 50.8643 -38894.6713 3283.5501 0.0000 0.0000 3400.0877 -30483.9323 163.4117 -33884.0200 -30472.4074 163.3593 -2102.0028 -2064.5864 114480.0000 -2284.6966 -2284.1950 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9050 WRITING COORDINATES TO RESTART FILE AT STEP 9050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9100 -2210.3 159.057 215.885 159.057 -1629.53 -31.9881 215.885 -31.9881 -1783.4 GPRESSURE: 9100 -2134.96 83.4344 196.24 334.489 -1644.28 -155.398 275.554 72.3446 -1748.36 PRESSAVG: 9100 -2092.42 -115.983 199.461 -115.983 -1992.71 -15.3643 199.461 -15.3643 -1907.94 GPRESSAVG: 9100 -2088.99 -125.569 196.872 -111.909 -1990.76 -21.2146 192.494 -16.3608 -1911.56 Info: Initial time: 1 CPUs 0.0765676 s/step 0.443099 days/ns 2478.57 MB memory ENERGY: 9100 286.2668 782.8586 621.6366 46.8552 -38842.7722 3312.2388 0.0000 0.0000 3424.4313 -30368.4849 164.5817 -33792.9162 -30358.9953 164.8914 -1874.4102 -1842.5294 114480.0000 -1997.6918 -1997.1027 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9100 WRITING COORDINATES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9150 -1556.59 -210.949 246.239 -210.949 -1743.77 34.9741 246.239 34.9741 -1797.36 GPRESSURE: 9150 -1531.3 -349.644 183.583 -78.6343 -1688.53 -61.8965 264.234 -24.6946 -1835.16 PRESSAVG: 9150 -2075.33 -308.763 147.337 -308.763 -2053.42 -49.015 147.337 -49.015 -1923.69 GPRESSAVG: 9150 -2074.49 -296.907 143.396 -304.865 -2055.74 -39.8971 156.69 -60.7946 -1922.99 Info: Initial time: 1 CPUs 0.0768736 s/step 0.444871 days/ns 2478.57 MB memory ENERGY: 9150 273.2976 761.5883 601.9884 43.5852 -38857.5921 3306.2251 0.0000 0.0000 3531.7630 -30339.1446 169.7401 -33870.9076 -30325.6908 167.8873 -1699.2418 -1684.9979 114480.0000 -2017.4786 -2017.7387 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9150 WRITING COORDINATES TO RESTART FILE AT STEP 9150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9200 -2352.46 26.7765 425.819 26.7765 -2186.99 -146.43 425.819 -146.43 -1724.72 GPRESSURE: 9200 -2314.79 -17.7119 356.126 46.1121 -2170.82 48.612 461.995 -101.431 -1700.57 PRESSAVG: 9200 -2099.91 -220.507 134.07 -220.507 -2191.97 -151.126 134.07 -151.126 -2076.99 GPRESSAVG: 9200 -2103.43 -219.152 141.366 -223.96 -2193.74 -154.434 129.543 -148.625 -2070.7 Info: Benchmark time: 1 CPUs 0.076805 s/step 0.444474 days/ns 2478.57 MB memory ENERGY: 9200 272.3150 768.1097 593.4500 43.5994 -38736.5658 3265.5894 0.0000 0.0000 3482.7774 -30310.7250 167.3858 -33793.5024 -30296.4447 166.9565 -2088.0567 -2062.0596 114480.0000 -2122.9562 -2122.6256 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9200 WRITING COORDINATES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9250 -1864.77 68.9515 276.695 68.9515 -2870.29 -276.854 276.695 -276.854 -2143.81 GPRESSURE: 9250 -1849.9 173.21 126.878 84.3943 -2905.15 -336.868 200.779 -144.962 -2073.34 PRESSAVG: 9250 -2088.75 33.2228 45.7824 33.2228 -2052.37 -118.62 45.7824 -118.62 -2215.71 GPRESSAVG: 9250 -2086.36 18.7726 40.7624 30.7454 -2057.17 -121.264 43.9386 -123.098 -2211.17 Info: Benchmark time: 1 CPUs 0.0770731 s/step 0.446025 days/ns 2478.57 MB memory ENERGY: 9250 304.7836 777.4550 607.3732 43.0572 -38808.0600 3295.6590 0.0000 0.0000 3535.1788 -30244.5532 169.9043 -33779.7320 -30228.7633 169.0937 -2292.9558 -2276.1267 114480.0000 -2118.9443 -2118.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9250 WRITING COORDINATES TO RESTART FILE AT STEP 9250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9300 -1890.22 -209.792 2.77517 -209.792 -2153.73 -316.188 2.77517 -316.188 -1624.86 GPRESSURE: 9300 -1889.85 -215.24 25.9688 -417.025 -2078.3 -197.795 41.824 -322.102 -1624.08 PRESSAVG: 9300 -1982.94 -156.888 136.875 -156.888 -2158.23 70.055 136.875 70.055 -2012.79 GPRESSAVG: 9300 -1982.06 -142.434 139.392 -153.56 -2159.03 82.6694 146.509 70.6933 -2013.76 Info: Benchmark time: 1 CPUs 0.076735 s/step 0.444068 days/ns 2478.57 MB memory ENERGY: 9300 275.1406 764.6207 618.3342 46.5132 -38756.9619 3308.9263 0.0000 0.0000 3533.4511 -30209.9758 169.8213 -33743.4269 -30194.0368 170.8841 -1889.6035 -1864.0779 114480.0000 -2051.3199 -2051.6175 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9300 WRITING COORDINATES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9350 -1661.08 108.456 61.5044 108.456 -2383.44 393.776 61.5044 393.776 -2093.85 GPRESSURE: 9350 -1686.62 188.857 135.54 61.2757 -2253.23 429.042 99.3885 220.515 -2138.85 PRESSAVG: 9350 -1929.6 -87.2222 148.663 -87.2222 -2217.73 14.6311 148.663 14.6311 -1959.25 GPRESSAVG: 9350 -1938.92 -92.094 138.147 -94.0397 -2205.33 13.6666 157.874 16.3959 -1962.61 Info: Benchmark time: 1 CPUs 0.0799052 s/step 0.462415 days/ns 2478.57 MB memory ENERGY: 9350 275.6800 781.6330 607.6010 45.7683 -38781.9052 3284.5253 0.0000 0.0000 3536.9004 -30249.7973 169.9870 -33786.6977 -30233.9175 169.3774 -2046.1211 -2026.2337 114480.0000 -2035.5304 -2035.6187 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9350 WRITING COORDINATES TO RESTART FILE AT STEP 9350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9400 -2114.36 -148.353 285.515 -148.353 -2773.13 -232.211 285.515 -232.211 -1404.05 GPRESSURE: 9400 -2015.51 -34.7419 144.731 -232.014 -2725.46 -81.9262 399.387 -264.05 -1478.13 PRESSAVG: 9400 -2038.61 -168.684 239.499 -168.684 -2170.7 69.5401 239.499 69.5401 -2215.33 GPRESSAVG: 9400 -2019.99 -169.549 242.69 -166.331 -2183.99 56.9578 224.629 72.9866 -2218.24 Info: Benchmark time: 1 CPUs 0.0815335 s/step 0.471837 days/ns 2478.57 MB memory ENERGY: 9400 289.4492 793.5418 604.1422 35.7957 -38715.0220 3249.2618 0.0000 0.0000 3524.7039 -30218.1273 169.4009 -33742.8312 -30200.3433 170.3699 -2097.1820 -2073.0351 114480.0000 -2141.5465 -2140.7419 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9400 WRITING COORDINATES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9450 -2221.08 -491.342 344.281 -491.342 -2211.17 -372.729 344.281 -372.729 -2153.12 GPRESSURE: 9450 -2262.01 -454.125 163.544 -502.297 -2154.87 -438.774 384.224 -316.666 -2109.08 PRESSAVG: 9450 -2343.5 -95.959 262.892 -95.959 -2383.56 -68.2948 262.892 -68.2948 -1961.79 GPRESSAVG: 9450 -2350.22 -88.8079 272.166 -83.8739 -2385.39 -60.3219 253.555 -64.3315 -1954.45 Info: Benchmark time: 1 CPUs 0.0764046 s/step 0.442156 days/ns 2478.57 MB memory ENERGY: 9450 288.6323 808.8548 614.1708 44.2354 -38789.7388 3312.5577 0.0000 0.0000 3558.6418 -30162.6460 171.0320 -33721.2879 -30149.1402 170.9352 -2195.1237 -2175.3173 114480.0000 -2229.6179 -2230.0183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9450 WRITING COORDINATES TO RESTART FILE AT STEP 9450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9500 -2258.83 4.95345 232.33 4.95345 -2326.55 -83.0911 232.33 -83.0911 -2122.55 GPRESSURE: 9500 -2213.88 6.58296 294.543 42.3058 -2166.49 -171.677 357.53 -153.313 -2227.35 PRESSAVG: 9500 -1928.32 -75.3047 117.729 -75.3047 -2078.58 -167.331 117.729 -167.331 -1918.2 GPRESSAVG: 9500 -1937.82 -99.6848 113.016 -76.6092 -2069.35 -153.676 120.903 -178.871 -1917.15 TIMING: 9500 CPU: 751.445, 0.0776914/step Wall: 751.445, 0.0776914/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500 278.6104 805.2032 599.9406 43.7182 -38762.2796 3251.5740 0.0000 0.0000 3587.4544 -30195.7787 172.4167 -33783.2332 -30182.6896 171.8660 -2235.9755 -2202.5737 114480.0000 -1975.0351 -1974.7716 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9500 WRITING COORDINATES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 190 TCL: Writing to files with basename md.190. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 9500 WRITING COORDINATES TO OUTPUT FILE AT STEP 9500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 9500 TCL: Running for 500 steps PRESSURE: 9500 -2259.44 23.749 226.045 23.749 -2314.87 -79.9001 226.045 -79.9001 -2115.94 GPRESSURE: 9500 -2215.36 5.56757 295.252 41.2904 -2168.51 -170.887 358.239 -152.522 -2229.57 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 9500 278.6104 805.2032 599.9406 43.7182 -38762.2796 3251.5740 0.0000 0.0000 3586.9347 -30196.2985 172.3917 -33783.2332 -30179.9648 172.3917 -2230.0853 -2204.4777 114480.0000 -2230.0853 -2204.4777 PRESSURE: 9550 -1824.18 -211.309 -161.986 -211.309 -1953.38 141.18 -161.986 141.18 -2120.93 GPRESSURE: 9550 -1762.07 -186.19 -239.091 -134.778 -1999.87 139.859 -283.269 164.732 -2066.15 PRESSAVG: 9550 -2088.77 -250.746 113.299 -250.746 -2057.78 96.1859 113.299 96.1859 -2057.01 GPRESSAVG: 9550 -2083.79 -238.194 104.968 -257.869 -2059.86 85.4386 120.072 92.1224 -2058.39 Info: Initial time: 1 CPUs 0.0764529 s/step 0.442436 days/ns 2478.57 MB memory ENERGY: 9550 296.1953 767.6948 609.1018 42.2679 -38812.5190 3366.3849 0.0000 0.0000 3667.3763 -30063.4979 176.2578 -33730.8742 -30043.0287 173.8592 -1966.1668 -1942.6958 114480.0000 -2067.8505 -2067.3470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9550 WRITING COORDINATES TO RESTART FILE AT STEP 9550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9600 -1961.22 -311.531 607.231 -311.531 -2650.23 36.481 607.231 36.481 -2701.54 GPRESSURE: 9600 -1887 -345.843 586.373 -213.379 -2590.37 102.553 626.761 258.184 -2741.3 PRESSAVG: 9600 -1656.91 -130.262 147.214 -130.262 -1953.31 -34.2443 147.214 -34.2443 -1980.89 GPRESSAVG: 9600 -1642.54 -129.065 158.223 -139.839 -1960.74 -30.9031 149.419 -30.0864 -1983.82 Info: Initial time: 1 CPUs 0.078615 s/step 0.454948 days/ns 2478.57 MB memory ENERGY: 9600 318.2767 768.9123 611.6176 41.1546 -38659.7500 3294.6318 0.0000 0.0000 3636.9340 -29988.2229 174.7948 -33625.1570 -29973.1578 175.8248 -2437.6613 -2406.2244 114480.0000 -1863.6997 -1862.3678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9600 WRITING COORDINATES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9650 -2259.75 -259.212 -4.63687 -259.212 -1878.98 -71.7343 -4.63687 -71.7343 -1655.45 GPRESSURE: 9650 -2128.65 -124.871 54.9724 -192.485 -1956.8 -100.555 200.376 -83.7552 -1628.37 PRESSAVG: 9650 -1915.63 -67.3067 150.725 -67.3067 -2303.43 -123.52 150.725 -123.52 -1890.04 GPRESSAVG: 9650 -1931.02 -71.6563 149.815 -62.0038 -2293.07 -124.035 144.483 -112.248 -1888.44 Info: Initial time: 1 CPUs 0.0794862 s/step 0.45999 days/ns 2478.57 MB memory ENERGY: 9650 293.6656 800.4909 609.5510 44.3614 -38697.5587 3304.9115 0.0000 0.0000 3709.2032 -29935.3752 178.2681 -33644.5784 -29918.2565 176.9060 -1931.3933 -1904.6064 114480.0000 -2036.3652 -2037.5131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9650 WRITING COORDINATES TO RESTART FILE AT STEP 9650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9700 -1630.55 -386.118 -234.629 -386.118 -1916.8 -165.46 -234.629 -165.46 -2154.33 GPRESSURE: 9700 -1550.39 -457.872 -182.632 -309.986 -2004.69 -294.497 -24.479 -132.08 -2090.31 PRESSAVG: 9700 -1669.49 -230.805 94.8099 -230.805 -1980.14 -143.873 94.8099 -143.873 -1932.56 GPRESSAVG: 9700 -1658.22 -243.295 108.793 -228.328 -1984.18 -158.752 92.7861 -150.689 -1941.88 Info: Benchmark time: 1 CPUs 0.0778385 s/step 0.450455 days/ns 2478.57 MB memory ENERGY: 9700 293.8148 818.1225 594.8941 44.4831 -38630.1662 3273.3108 0.0000 0.0000 3744.1291 -29861.4118 179.9467 -33605.5408 -29845.3000 179.8374 -1900.5632 -1881.7999 114480.0000 -1860.7268 -1861.4278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9700 WRITING COORDINATES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9750 -1889.3 -101.013 185.984 -101.013 -1621.09 -67.7813 185.984 -67.7813 -1800.38 GPRESSURE: 9750 -1808.88 -228.421 105.433 -87.8727 -1627.55 4.25822 53.2619 -22.486 -1794 PRESSAVG: 9750 -1906.55 -160.588 179.05 -160.588 -2273.86 -103.815 179.05 -103.815 -2035.56 GPRESSAVG: 9750 -1911.64 -153.623 168.886 -163.081 -2282.5 -88.4664 171.12 -106.886 -2021.9 Info: Benchmark time: 1 CPUs 0.0754245 s/step 0.436484 days/ns 2478.57 MB memory ENERGY: 9750 305.0173 827.2148 601.2144 49.0364 -38474.6448 3202.0903 0.0000 0.0000 3739.7003 -29750.3712 179.7338 -33490.0715 -29736.6247 179.2197 -1770.2561 -1743.4783 114480.0000 -2071.9898 -2072.0123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9750 WRITING COORDINATES TO RESTART FILE AT STEP 9750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9800 -1796.46 12.6516 2.03713 12.6516 -2268.95 -195.711 2.03713 -195.711 -2142.46 GPRESSURE: 9800 -1773.49 49.5883 124.773 -77.0964 -2247.34 -231.131 -14.0209 -165.02 -2090.28 PRESSAVG: 9800 -1922 -104.502 103.014 -104.502 -2033.6 -154.858 103.014 -154.858 -1851.44 GPRESSAVG: 9800 -1922.37 -110.05 89.0824 -109.269 -2022.87 -155.16 114.99 -147.932 -1861.98 Info: Benchmark time: 1 CPUs 0.0763252 s/step 0.441697 days/ns 2478.57 MB memory ENERGY: 9800 303.4108 805.0370 614.3217 49.6674 -38411.1082 3206.0170 0.0000 0.0000 3708.6397 -29724.0147 178.2410 -33432.6544 -29711.3020 181.0982 -2069.2913 -2037.0396 114480.0000 -1935.6793 -1935.7416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9800 WRITING COORDINATES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9850 -1800.99 -192.753 161.797 -192.753 -2199.66 310.22 161.797 310.22 -1936.86 GPRESSURE: 9850 -1766.06 -106.103 152.886 -314.978 -2266.13 324.34 27.4121 110.141 -1886.62 PRESSAVG: 9850 -1950.63 61.4999 172.743 61.4999 -2249.68 -107.542 172.743 -107.542 -2225.52 GPRESSAVG: 9850 -1954.57 73.1102 172.477 69.094 -2256.65 -112.129 172.612 -102.915 -2214.63 Info: Benchmark time: 1 CPUs 0.0757797 s/step 0.43854 days/ns 2478.57 MB memory ENERGY: 9850 287.2049 806.4308 608.0663 41.6465 -38364.1594 3136.0022 0.0000 0.0000 3772.4762 -29712.3325 181.3090 -33484.8087 -29694.1443 179.3644 -1979.1692 -1972.9373 114480.0000 -2141.9453 -2141.9532 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9850 WRITING COORDINATES TO RESTART FILE AT STEP 9850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9900 -2798.38 -61.8302 112.78 -61.8302 -2413.29 23.2517 112.78 23.2517 -2537.39 GPRESSURE: 9900 -2683.15 218.774 91.9788 -145.061 -2377.24 -103.972 317.751 -51.1621 -2591.4 PRESSAVG: 9900 -2187.35 -13.8328 28.4668 -13.8328 -2237.86 -52.6973 28.4668 -52.6973 -2213.26 GPRESSAVG: 9900 -2185.95 -6.50291 22.8639 -13.9963 -2234.1 -48.6172 28.6507 -65.6592 -2218.98 Info: Benchmark time: 1 CPUs 0.0764861 s/step 0.442628 days/ns 2478.57 MB memory ENERGY: 9900 311.5973 839.6091 623.2546 46.4721 -38323.6350 3062.9266 0.0000 0.0000 3790.8388 -29648.9366 182.1916 -33439.7754 -29630.3334 180.7045 -2583.0200 -2550.5958 114480.0000 -2212.8262 -2213.0104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9900 WRITING COORDINATES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 9950 -1848.02 -68.5731 448.6 -68.5731 -1766.82 -59.8701 448.6 -59.8701 -2022.35 GPRESSURE: 9950 -1904.03 -208.422 390.331 -71.1878 -1615.33 128.956 524.662 26.4572 -2020.65 PRESSAVG: 9950 -2174.51 -99.5012 251.876 -99.5012 -2175.41 -163.078 251.876 -163.078 -2195.57 GPRESSAVG: 9950 -2180.88 -107.456 258.022 -101.03 -2166.67 -166.441 259.162 -158.451 -2193.17 Info: Benchmark time: 1 CPUs 0.0753182 s/step 0.435869 days/ns 2478.57 MB memory ENERGY: 9950 301.0985 832.9982 635.6785 51.7038 -38404.8258 3211.0778 0.0000 0.0000 3817.3223 -29554.9468 183.4644 -33372.2690 -29540.6167 184.0098 -1879.0653 -1846.6694 114480.0000 -2181.8265 -2180.2410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 9950 WRITING COORDINATES TO RESTART FILE AT STEP 9950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 9950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10000 -1921.79 -96.0232 -39.9778 -96.0232 -1836.54 -191.517 -39.9778 -191.517 -1899.68 GPRESSURE: 10000 -1957.32 -93.5071 33.2122 -127.792 -1767.21 -170.782 16.0646 -313.19 -1878.98 PRESSAVG: 10000 -1703.72 -246.639 296.434 -246.639 -1971.92 -86.2039 296.434 -86.2039 -1918.01 GPRESSAVG: 10000 -1701.3 -242.151 297.522 -239.704 -1978.93 -80.6272 279.397 -76.5902 -1918.4 TIMING: 10000 CPU: 790.047, 0.0768558/step Wall: 790.047, 0.0768558/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 289.7190 817.6617 629.4567 46.8747 -38306.2127 3084.9121 0.0000 0.0000 3887.2497 -29550.3389 186.8252 -33437.5886 -29529.2142 183.7829 -1886.0024 -1867.8358 114480.0000 -1864.5504 -1866.2065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 200 TCL: Writing to files with basename md.200. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10000 WRITING COORDINATES TO OUTPUT FILE AT STEP 10000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 10000 TCL: Running for 500 steps PRESSURE: 10000 -1924.25 -100.346 -32.1874 -100.346 -1838.4 -199.604 -32.1874 -199.604 -1902.44 GPRESSURE: 10000 -1955.26 -91.0294 32.1932 -125.315 -1765.73 -170.686 15.0456 -313.094 -1878.2 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 289.7190 817.6617 629.4567 46.8747 -38306.2127 3084.9121 0.0000 0.0000 3886.7282 -29550.8604 186.8001 -33437.5886 -29534.2351 186.8001 -1888.3609 -1866.3973 114480.0000 -1888.3609 -1866.3973 PRESSURE: 10050 -1753.65 200.209 40.9072 200.209 -1877.03 -68.337 40.9072 -68.337 -1762.46 GPRESSURE: 10050 -1668.55 324.475 25.1119 9.66644 -1858.1 -257.702 98.7562 -128.539 -1757.02 PRESSAVG: 10050 -1979.41 -30.2346 102.179 -30.2346 -2117.13 -164.866 102.179 -164.866 -1950.11 GPRESSAVG: 10050 -1974.29 -12.9176 117.836 -47.8558 -2121.01 -174.042 99.5125 -167.457 -1950.23 Info: Initial time: 1 CPUs 0.0763181 s/step 0.441655 days/ns 2478.57 MB memory ENERGY: 10050 299.2017 817.2972 628.6349 47.9761 -38317.6171 3231.8766 0.0000 0.0000 3914.8398 -29377.7908 188.1512 -33292.6307 -29361.2356 186.9596 -1797.7126 -1761.2252 114480.0000 -2015.5516 -2015.1763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10050 WRITING COORDINATES TO RESTART FILE AT STEP 10050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10100 -2265.21 -12.546 17.4147 -12.546 -2417.43 -77.9176 17.4147 -77.9176 -2181.17 GPRESSURE: 10100 -2213.01 -129.891 -27.6758 27.7173 -2403.54 -3.44304 -89.141 -34.6184 -2128.83 PRESSAVG: 10100 -2011.23 -61.6313 109.87 -61.6313 -1913.34 13.4517 109.87 13.4517 -1900.31 GPRESSAVG: 10100 -2011.95 -81.9873 99.1873 -45.3181 -1910.49 21.8056 115.554 8.90142 -1904.49 Info: Initial time: 1 CPUs 0.077008 s/step 0.445648 days/ns 2478.57 MB memory ENERGY: 10100 330.5182 845.1651 615.0510 47.8826 -38222.9420 3120.8663 0.0000 0.0000 3917.9833 -29345.4756 188.3023 -33263.4589 -29327.0261 188.4336 -2287.9374 -2248.4603 114480.0000 -1941.6249 -1942.3089 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10100 WRITING COORDINATES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 800.436 LDB: ============== END OF LOAD BALANCING =============== 800.436 LDB: =============== DONE WITH MIGRATION ================ 800.436 PRESSURE: 10150 -1990.21 253.651 60.614 253.651 -1963.35 10.8981 60.614 10.8981 -2263.6 GPRESSURE: 10150 -2026.49 62.9361 131.885 291.094 -2031.53 94.9718 32.4723 -81.7827 -2088.75 PRESSAVG: 10150 -1825.29 119.732 76.0809 119.732 -2053.69 -114.001 76.0809 -114.001 -2108.98 GPRESSAVG: 10150 -1820.27 102.635 78.701 123.764 -2066.59 -112.86 83.6066 -113.982 -2100.44 Info: Initial time: 1 CPUs 0.0770588 s/step 0.445942 days/ns 2478.57 MB memory ENERGY: 10150 314.8424 862.3592 611.9797 48.2608 -38226.2715 3143.1218 0.0000 0.0000 3943.2154 -29302.4922 189.5149 -33245.7076 -29287.9297 188.6457 -2072.3900 -2048.9234 114480.0000 -1995.9885 -1995.7687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10150 WRITING COORDINATES TO RESTART FILE AT STEP 10150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 804.226 LDB: ============== END OF LOAD BALANCING =============== 804.226 LDB: =============== DONE WITH MIGRATION ================ 804.226 PRESSURE: 10200 -1567.23 273.028 12.9429 273.028 -2301.09 24.8958 12.9429 24.8958 -1886.47 GPRESSURE: 10200 -1533.49 342.577 -60.0467 217.412 -2166.96 -147.761 36.7054 137.586 -1941.74 PRESSAVG: 10200 -2083.07 0.397329 120.2 0.397329 -2148.59 -141.245 120.2 -141.245 -1858.93 GPRESSAVG: 10200 -2085.63 25.1168 119.34 -10.5718 -2136.99 -155.382 114.978 -125.833 -1862.11 Info: Benchmark time: 1 CPUs 0.0756643 s/step 0.437872 days/ns 2478.57 MB memory ENERGY: 10200 327.0427 831.2216 620.7169 51.7154 -38253.2100 3202.1457 0.0000 0.0000 3970.7085 -29249.6592 190.8363 -33220.3677 -29235.9255 190.7213 -1918.2647 -1880.7316 114480.0000 -2030.1969 -2028.2415 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10200 WRITING COORDINATES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10250 -2034.36 4.92859 318.934 4.92859 -2130.73 131.659 318.934 131.659 -1772.75 GPRESSURE: 10250 -1913.03 -30.5764 361.465 -128.671 -2159.38 292.286 211.615 -18.975 -1755.58 PRESSAVG: 10250 -1944.24 47.9759 221.979 47.9759 -2183.32 -19.4997 221.979 -19.4997 -2175.76 GPRESSAVG: 10250 -1937.59 46.0874 225.069 43.7115 -2181.75 -14.0995 204.622 -26.5861 -2187 Info: Benchmark time: 1 CPUs 0.0783228 s/step 0.453257 days/ns 2478.57 MB memory ENERGY: 10250 305.4782 836.9480 625.4734 46.7852 -38281.1772 3238.3004 0.0000 0.0000 3976.8201 -29251.3718 191.1300 -33228.1919 -29235.8451 190.3227 -1979.2793 -1942.6600 114480.0000 -2101.1054 -2102.1134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10250 WRITING COORDINATES TO RESTART FILE AT STEP 10250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10300 -2038.35 -91.1671 252.117 -91.1671 -2687.12 6.43611 252.117 6.43611 -2434.97 GPRESSURE: 10300 -2030.48 -23.9731 335.072 -134.797 -2761.53 -106.534 377.629 89.9683 -2297.04 PRESSAVG: 10300 -1822.97 -127.258 82.3208 -127.258 -2143.8 -8.92745 82.3208 -8.92745 -1982.04 GPRESSAVG: 10300 -1825.07 -136.555 86.7699 -125.275 -2151.67 -6.21507 97.3426 -15.8747 -1968 Info: Benchmark time: 1 CPUs 0.0812712 s/step 0.470319 days/ns 2478.57 MB memory ENERGY: 10300 305.1951 862.7286 626.4072 43.7093 -38131.6668 3077.0047 0.0000 0.0000 3971.9560 -29244.6659 190.8962 -33216.6218 -29233.0436 190.7645 -2386.8135 -2363.0144 114480.0000 -1982.9366 -1981.5797 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10300 WRITING COORDINATES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10350 -1981.09 109.764 381.721 109.764 -2236.65 106.914 381.721 106.914 -2194.48 GPRESSURE: 10350 -2000.24 161.898 298.112 123.092 -2194.74 -7.77429 307.525 58.2229 -2152.19 PRESSAVG: 10350 -2077.07 5.81578 261.371 5.81578 -2210.81 -149.816 261.371 -149.816 -1998.58 GPRESSAVG: 10350 -2077.26 3.74744 245.403 8.4007 -2205.41 -138.788 264.935 -155.691 -2001.71 Info: Benchmark time: 1 CPUs 0.0774008 s/step 0.447921 days/ns 2478.57 MB memory ENERGY: 10350 291.2407 828.0224 630.6727 43.7265 -38156.5673 3149.1656 0.0000 0.0000 4037.4931 -29176.2465 194.0460 -33213.7395 -29152.6619 192.1166 -2137.4076 -2115.7246 114480.0000 -2095.4897 -2094.7939 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10350 WRITING COORDINATES TO RESTART FILE AT STEP 10350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10400 -2032.71 -339.467 -39.581 -339.467 -2034.8 -155.023 -39.581 -155.023 -2088.26 GPRESSURE: 10400 -1904.14 -314.221 -5.14723 -202.29 -2054.31 -177.778 -24.9725 -16.855 -2090.25 PRESSAVG: 10400 -1804.33 -94.2791 72.0029 -94.2791 -2148.83 13.2731 72.0029 13.2731 -2155.16 GPRESSAVG: 10400 -1798.08 -90.3018 79.0031 -88.7754 -2152.89 4.71737 66.3966 13.5483 -2155.39 Info: Benchmark time: 1 CPUs 0.0805096 s/step 0.465912 days/ns 2478.57 MB memory ENERGY: 10400 284.5458 820.5218 620.3443 45.3690 -38105.0613 3117.0170 0.0000 0.0000 4068.3878 -29148.8756 195.5309 -33217.2634 -29125.5378 192.7069 -2051.9228 -2016.2325 114480.0000 -2036.1076 -2035.4563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10400 WRITING COORDINATES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10450 -1863.32 -174.814 341.796 -174.814 -2212.87 59.148 341.796 59.148 -2184.73 GPRESSURE: 10450 -1767.02 -140.846 385.082 -114.992 -2316.12 119.843 221.342 -82.2874 -2064.2 PRESSAVG: 10450 -1826.69 -131.505 174.077 -131.505 -2345.82 49.3896 174.077 49.3896 -2055.32 GPRESSAVG: 10450 -1831.66 -124.464 191.801 -138.431 -2346.24 54.914 181.427 55.2266 -2048.92 Info: Benchmark time: 1 CPUs 0.0821515 s/step 0.475414 days/ns 2478.57 MB memory ENERGY: 10450 316.0936 833.1415 618.2391 48.9124 -37968.1421 3054.8932 0.0000 0.0000 4018.4850 -29078.3773 193.1325 -33096.8623 -29064.9505 193.4321 -2086.9765 -2049.1141 114480.0000 -2075.9463 -2075.6101 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10450 WRITING COORDINATES TO RESTART FILE AT STEP 10450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10500 -1441.46 -241.795 -92.4451 -241.795 -1683.33 -146.545 -92.4451 -146.545 -1643.75 GPRESSURE: 10500 -1463.28 -248.956 -47.9651 -262.839 -1606.69 -29.8514 -212.548 -129.389 -1642.04 PRESSAVG: 10500 -2105.15 -29.0642 -76.9496 -29.0642 -2172.78 88.8178 -76.9496 88.8178 -2171.33 GPRESSAVG: 10500 -2103.95 -30.3993 -76.0088 -43.0535 -2168.23 91.6544 -82.6712 88.25 -2174.31 TIMING: 10500 CPU: 829.576, 0.0787189/step Wall: 829.576, 0.0787189/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10500 290.7301 844.6649 633.1600 50.9478 -38099.1081 3150.5717 0.0000 0.0000 4048.2446 -29080.7890 194.5628 -33129.0336 -29062.4699 193.6392 -1589.5128 -1570.6676 114480.0000 -2149.7558 -2148.8301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10500 WRITING COORDINATES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 210 TCL: Writing to files with basename md.210. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 10500 WRITING COORDINATES TO OUTPUT FILE AT STEP 10500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 10500 TCL: Running for 500 steps PRESSURE: 10500 -1456.22 -248.3 -109.171 -248.3 -1682.39 -141.739 -109.171 -141.739 -1649.11 GPRESSURE: 10500 -1462.67 -250.025 -48.0392 -263.908 -1606.87 -31.2498 -212.622 -130.788 -1640.69 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10500 290.7301 844.6649 633.1600 50.9478 -38099.1081 3150.5717 0.0000 0.0000 4047.6983 -29081.3353 194.5365 -33129.0336 -29064.3744 194.5365 -1595.9086 -1570.0790 114480.0000 -1595.9086 -1570.0790 PRESSURE: 10550 -2637.09 4.939 -175.83 4.939 -2392.8 37.8012 -175.83 37.8012 -2702.59 GPRESSURE: 10550 -2565.34 -91.9841 -5.84661 111.974 -2423.17 -69.6071 -104.873 21.4329 -2698.2 PRESSAVG: 10550 -1988.34 -40.9954 49.7649 -40.9954 -2103.41 90.9607 49.7649 90.9607 -1895.96 GPRESSAVG: 10550 -1988.9 -39.4196 42.2832 -36.0204 -2095.58 88.724 51.2602 80.3279 -1903.12 Info: Initial time: 1 CPUs 0.0840092 s/step 0.486165 days/ns 2478.57 MB memory ENERGY: 10550 329.7011 862.3339 636.6240 56.5766 -37898.9678 2952.4097 0.0000 0.0000 4044.2512 -29017.0713 194.3708 -33061.3225 -29002.1664 194.4236 -2577.4928 -2562.2365 114480.0000 -1995.9025 -1995.8656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10550 WRITING COORDINATES TO RESTART FILE AT STEP 10550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10600 -2196.4 120.299 283.445 120.299 -2412.4 1.40395 283.445 1.40395 -2229.88 GPRESSURE: 10600 -2146.23 181.664 176.041 63.5551 -2431.04 99.8154 266.74 -72.1221 -2221.12 PRESSAVG: 10600 -2009.36 52.5557 -15.7378 52.5557 -2495.32 50.6517 -15.7378 50.6517 -2344.94 GPRESSAVG: 10600 -2013.46 50.4088 -17.0634 57.6229 -2504.43 51.0019 -21.1991 51.0212 -2332.95 Info: Initial time: 1 CPUs 0.0836201 s/step 0.483912 days/ns 2478.57 MB memory ENERGY: 10600 316.2119 862.0084 636.5716 57.8303 -37973.9934 3036.2217 0.0000 0.0000 4106.5912 -28958.5583 197.3670 -33065.1496 -28939.0643 196.8421 -2279.5607 -2266.1302 114480.0000 -2283.2057 -2283.6146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10600 WRITING COORDINATES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10650 -1422.75 248.657 223.327 248.657 -2012.3 286.236 223.327 286.236 -2148.68 GPRESSURE: 10650 -1339.76 290.108 -18.851 280.592 -1926.23 313.084 227.334 327.027 -2206.99 PRESSAVG: 10650 -2021.4 -114.608 134.216 -114.608 -2124.66 84.7355 134.216 84.7355 -2038.73 GPRESSAVG: 10650 -2016.88 -118.847 134.215 -119.554 -2126.35 81.5504 136.327 93.2488 -2040.11 Info: Initial time: 1 CPUs 0.0838787 s/step 0.485409 days/ns 2478.57 MB memory ENERGY: 10650 313.5228 870.5870 632.6465 53.7007 -37904.9483 3049.3222 0.0000 0.0000 4096.8087 -28888.3605 196.8968 -32985.1692 -28871.1687 198.2100 -1861.2428 -1824.3302 114480.0000 -2061.5996 -2061.1114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10650 WRITING COORDINATES TO RESTART FILE AT STEP 10650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10700 -1611.8 207.44 -1.34564 207.44 -2053.32 -76.4754 -1.34564 -76.4754 -2697.95 GPRESSURE: 10700 -1622.51 14.7705 127.262 354.49 -2079.85 -15.2471 0.562979 -39.5637 -2622.01 PRESSAVG: 10700 -1600.48 78.3677 101.016 78.3677 -2084.08 118.315 101.016 118.315 -2433.6 GPRESSAVG: 10700 -1596.25 65.896 101.928 90.4007 -2076.57 117.549 102.99 117.282 -2444.51 Info: Benchmark time: 1 CPUs 0.0817341 s/step 0.472998 days/ns 2478.57 MB memory ENERGY: 10700 350.8363 820.1025 627.5563 52.3216 -37891.5353 3026.9949 0.0000 0.0000 4195.0832 -28818.6406 201.6200 -33013.7238 -28796.4108 198.7380 -2121.0219 -2108.1251 114480.0000 -2039.3873 -2039.1104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10700 WRITING COORDINATES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10750 -1767.03 -29.4203 -188.275 -29.4203 -1837.54 -148.595 -188.275 -148.595 -2101.62 GPRESSURE: 10750 -1709.37 -6.02628 -339.501 91.2295 -1761.68 -120.195 -84.3392 68.0016 -2160.42 PRESSAVG: 10750 -1926.83 -80.6336 68.6772 -80.6336 -2014.68 158.958 68.6772 158.958 -2282.69 GPRESSAVG: 10750 -1925.72 -73.34 68.8309 -90.2864 -2017.58 148.172 61.6458 159.19 -2282.28 Info: Benchmark time: 1 CPUs 0.0825208 s/step 0.477551 days/ns 2478.57 MB memory ENERGY: 10750 295.6020 882.0035 625.7142 53.2722 -37901.5204 3053.9956 0.0000 0.0000 4223.7842 -28767.1488 202.9994 -32990.9330 -28747.7804 199.7771 -1902.0629 -1877.1553 114480.0000 -2074.7358 -2075.1912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10750 WRITING COORDINATES TO RESTART FILE AT STEP 10750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10800 -2003.17 12.9247 -207.948 12.9247 -2115.55 -151.057 -207.948 -151.057 -1792.13 GPRESSURE: 10800 -1864.65 122.922 -327.32 -135.631 -2117.52 -278.115 -112.662 -94.5076 -1842.64 PRESSAVG: 10800 -1923.29 32.5754 -99.0791 32.5754 -2061.44 164.397 -99.0791 164.397 -2002.67 GPRESSAVG: 10800 -1935.29 49.2025 -101.48 23.8294 -2059.9 163.466 -84.1751 163.357 -1992.97 Info: Benchmark time: 1 CPUs 0.0802394 s/step 0.464348 days/ns 2478.57 MB memory ENERGY: 10800 307.1233 869.8185 636.0131 55.3272 -37834.5229 3006.6962 0.0000 0.0000 4226.7232 -28732.8214 203.1406 -32959.5446 -28715.9360 202.7792 -1970.2849 -1941.6028 114480.0000 -1995.8020 -1996.0548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10800 WRITING COORDINATES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10850 -1796.3 243.922 62.3429 243.922 -1940.94 -350.149 62.3429 -350.149 -1644.4 GPRESSURE: 10850 -1736.45 181.56 -65.2726 269.987 -1910.17 -424.772 47.6156 -365.524 -1640.54 PRESSAVG: 10850 -1952.99 99.9955 -166.77 99.9955 -2084.48 -55.4692 -166.77 -55.4692 -2032.61 GPRESSAVG: 10850 -1943.12 85.768 -177.388 103.257 -2086.34 -60.1145 -170.919 -58.3134 -2041.61 Info: Benchmark time: 1 CPUs 0.0825853 s/step 0.477924 days/ns 2478.57 MB memory ENERGY: 10850 338.2408 861.9303 633.0943 49.7465 -37875.9940 3106.9748 0.0000 0.0000 4139.9346 -28746.0727 198.9695 -32886.0072 -28729.7974 200.9606 -1793.8785 -1762.3856 114480.0000 -2023.3590 -2023.6891 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10850 WRITING COORDINATES TO RESTART FILE AT STEP 10850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10900 -1907.35 -331.767 -339.096 -331.767 -2487.91 -226.92 -339.096 -226.92 -2501.71 GPRESSURE: 10900 -1949.25 -257.072 20.2248 -359.292 -2366.31 -327.719 -440.523 -108.153 -2513.61 PRESSAVG: 10900 -1850.69 -7.96558 -241.914 -7.96558 -2149.41 32.2315 -241.914 32.2315 -1950.48 GPRESSAVG: 10900 -1857.96 -9.82693 -230.224 4.03397 -2145.9 35.9296 -250.269 27.8129 -1946.26 Info: Benchmark time: 1 CPUs 0.0911877 s/step 0.527706 days/ns 2478.57 MB memory ENERGY: 10900 325.9376 860.7517 637.1628 46.6751 -37757.9269 2993.7601 0.0000 0.0000 4147.5676 -28746.0720 199.3363 -32893.6396 -28731.3767 199.9617 -2298.9901 -2276.3910 114480.0000 -1983.5294 -1983.3743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10900 WRITING COORDINATES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10950 -2062.38 471.007 -77.485 471.007 -1929.99 132.614 -77.485 132.614 -1867.43 GPRESSURE: 10950 -2037.62 327.76 -188.685 418.283 -1924.16 -3.12576 -237.048 -7.29194 -1825.2 PRESSAVG: 10950 -2037.62 7.55419 -53.307 7.55419 -2016.21 -59.3948 -53.307 -59.3948 -2067.48 GPRESSAVG: 10950 -2036.45 10.4537 -63.7654 -1.64122 -2017.24 -61.9902 -51.7894 -60.2875 -2067.48 Info: Benchmark time: 1 CPUs 0.0830491 s/step 0.480608 days/ns 2478.57 MB memory ENERGY: 10950 313.4587 867.3087 628.1928 50.0402 -37771.8696 3066.5807 0.0000 0.0000 4147.7723 -28698.5163 199.3462 -32846.2886 -28678.7775 201.5585 -1953.2640 -1928.9960 114480.0000 -2040.4366 -2040.3896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 10950 WRITING COORDINATES TO RESTART FILE AT STEP 10950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 10950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11000 -2398.41 148.24 -632.021 148.24 -2296.6 62.2106 -632.021 62.2106 -2741 GPRESSURE: 11000 -2456.74 150.264 -800.869 212.125 -2151.08 -18.7195 -683.69 219.812 -2733.57 PRESSAVG: 11000 -1958.73 128.853 -23.1816 128.853 -2216.72 -124.872 -23.1816 -124.872 -2028.06 GPRESSAVG: 11000 -1957.17 129.766 -19.9225 129.586 -2217.61 -129.711 -7.3951 -109.224 -2030.47 TIMING: 11000 CPU: 871.404, 0.0832653/step Wall: 871.404, 0.0832653/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 334.3632 861.8827 623.8747 46.1182 -37735.0993 2981.1407 0.0000 0.0000 4186.2467 -28701.4732 201.1953 -32887.7198 -28685.4341 202.9545 -2478.6695 -2447.1296 114480.0000 -2067.8386 -2068.4159 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11000 WRITING COORDINATES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 220 TCL: Writing to files with basename md.220. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 11000 WRITING COORDINATES TO OUTPUT FILE AT STEP 11000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 11000 TCL: Running for 500 steps PRESSURE: 11000 -2411.38 140.33 -644.684 140.33 -2290.18 55.7265 -644.684 55.7265 -2737.04 GPRESSURE: 11000 -2459.22 151.037 -800.358 212.898 -2150.05 -15.0442 -683.179 223.487 -2735.5 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11000 334.3632 861.8827 623.8747 46.1182 -37735.0993 2981.1407 0.0000 0.0000 4185.6565 -28702.0633 201.1669 -32887.7198 -28683.3225 201.1669 -2479.5354 -2448.2568 114480.0000 -2479.5354 -2448.2568 PRESSURE: 11050 -1990.02 -126.638 -206.467 -126.638 -2498.57 -392.166 -206.467 -392.166 -1672.47 GPRESSURE: 11050 -1916.99 -142.483 -191.74 -189.999 -2384.82 -432.608 -172.056 -347.476 -1770.18 PRESSAVG: 11050 -2226.4 -22.3344 48.3084 -22.3344 -2231.51 -14.6228 48.3084 -14.6228 -2188.72 GPRESSAVG: 11050 -2227.84 -23.1585 46.17 -20.9083 -2231.39 -9.95179 35.0924 -21.6419 -2192.77 Info: Initial time: 1 CPUs 0.0820471 s/step 0.474809 days/ns 2478.57 MB memory ENERGY: 11050 298.3446 888.0498 635.3759 49.9032 -37596.2901 2908.8650 0.0000 0.0000 4257.1786 -28558.5730 204.6043 -32815.7516 -28537.3808 202.7390 -2053.6849 -2023.9981 114480.0000 -2215.5432 -2217.3339 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11050 WRITING COORDINATES TO RESTART FILE AT STEP 11050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11100 -2254.03 -59.2639 144.842 -59.2639 -2171.02 320.052 144.842 320.052 -2590.3 GPRESSURE: 11100 -2141.28 -105.938 200.376 -285.59 -2112.04 168.048 394.209 285.657 -2692.95 PRESSAVG: 11100 -2029.11 -67.1869 15.3225 -67.1869 -2091 -1.30814 15.3225 -1.30814 -2186.89 GPRESSAVG: 11100 -2037.78 -73.7135 32.2116 -59.7085 -2090.63 -9.51605 11.2757 -5.14464 -2180.87 Info: Initial time: 1 CPUs 0.087326 s/step 0.505359 days/ns 2478.57 MB memory ENERGY: 11100 343.2061 865.3803 621.3040 49.7895 -37522.7402 2928.9364 0.0000 0.0000 4281.0900 -28433.0338 205.7535 -32714.1239 -28409.5729 203.9729 -2338.4498 -2315.4223 114480.0000 -2102.3363 -2103.0932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11100 WRITING COORDINATES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11150 -1659.22 -5.86298 163.844 -5.86298 -1738.41 -87.8859 163.844 -87.8859 -2807.82 GPRESSURE: 11150 -1718.83 24.914 65.7227 105.488 -1782.25 -180.624 166.043 19.9883 -2621.57 PRESSAVG: 11150 -1862.11 -146.434 135.057 -146.434 -2079.92 -22.7966 135.057 -22.7966 -2281.64 GPRESSAVG: 11150 -1860.29 -159.41 118.066 -137.132 -2089.63 -26.2235 132.451 -27.2925 -2272.09 Info: Initial time: 1 CPUs 0.0852995 s/step 0.493631 days/ns 2478.57 MB memory ENERGY: 11150 320.5402 877.6963 631.5023 45.1030 -37390.6623 2847.9590 0.0000 0.0000 4376.6189 -28291.2425 210.3448 -32667.8614 -28270.0071 208.8007 -2068.4843 -2040.8803 114480.0000 -2074.5591 -2074.0031 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11150 WRITING COORDINATES TO RESTART FILE AT STEP 11150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11200 -2229.98 244.488 -367.354 244.488 -2255.47 140.119 -367.354 140.119 -2250.76 GPRESSURE: 11200 -2160.03 206.29 -347.633 197.926 -2154.49 74.0001 -356.679 79.615 -2378.18 PRESSAVG: 11200 -2146.23 -20.5073 169.92 -20.5073 -2243.22 36.0938 169.92 36.0938 -2455.52 GPRESSAVG: 11200 -2137.84 -0.186601 177.72 -40.2284 -2242.94 38.1069 181.95 37.5374 -2464.92 Info: Benchmark time: 1 CPUs 0.0835604 s/step 0.483567 days/ns 2478.57 MB memory ENERGY: 11200 310.9396 892.2554 630.3069 54.5713 -37402.7003 2829.7596 0.0000 0.0000 4390.3579 -28294.5095 211.0051 -32684.8674 -28272.6736 209.0997 -2245.4029 -2230.8996 114480.0000 -2281.6562 -2281.9005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11200 WRITING COORDINATES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11250 -2077.5 478.279 243.498 478.279 -1665.56 -35.0729 243.498 -35.0729 -1936.7 GPRESSURE: 11250 -2056.94 260.87 205.046 444.164 -1562.09 -74.4782 263.835 -6.96276 -1977.06 PRESSAVG: 11250 -2155.49 -40.3607 -28.8641 -40.3607 -2227.42 -52.4494 -28.8641 -52.4494 -1876.93 GPRESSAVG: 11250 -2159.68 -54.6572 -27.5089 -32.4795 -2217.33 -43.6702 -31.93 -46.4317 -1881.26 Info: Benchmark time: 1 CPUs 0.0814927 s/step 0.471601 days/ns 2478.57 MB memory ENERGY: 11250 318.4141 876.8987 620.6144 45.9126 -37424.1133 2931.1221 0.0000 0.0000 4407.8352 -28223.3163 211.8450 -32631.1514 -28207.9460 210.2654 -1893.2526 -1865.3647 114480.0000 -2086.6166 -2086.0901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11250 WRITING COORDINATES TO RESTART FILE AT STEP 11250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11300 -1314.99 -139.76 183.109 -139.76 -2325.71 -194.574 183.109 -194.574 -2237.82 GPRESSURE: 11300 -1345.78 -138.766 101.084 -22.4603 -2256.01 -173.382 59.1921 -194.707 -2220.95 PRESSAVG: 11300 -1897.21 85.6016 120.592 85.6016 -2201.29 -11.912 120.592 -11.912 -1934.96 GPRESSAVG: 11300 -1899.29 83.1095 112.743 96.0137 -2199 -10.8199 111.78 -11.8776 -1930.86 Info: Benchmark time: 1 CPUs 0.0792119 s/step 0.458402 days/ns 2478.57 MB memory ENERGY: 11300 326.7611 875.8257 627.2981 51.9868 -37506.2075 2955.7183 0.0000 0.0000 4469.2147 -28199.4028 214.7950 -32668.6175 -28175.9584 211.8190 -1959.5085 -1940.9138 114480.0000 -2011.1557 -2009.7158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11300 WRITING COORDINATES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11350 -2058.79 -89.4358 33.0544 -89.4358 -1956.2 14.6544 33.0544 14.6544 -1660.64 GPRESSURE: 11350 -2080.24 -129.295 -62.9588 -5.09944 -1819.82 12.0059 100.983 27.9504 -1707.26 PRESSAVG: 11350 -1761 -278.107 -64.7356 -278.107 -1999.89 -18.9858 -64.7356 -18.9858 -1956.78 GPRESSAVG: 11350 -1754.89 -259.527 -56.8122 -286.953 -1997.45 -6.57949 -68.1232 -28.7942 -1961.67 Info: Benchmark time: 1 CPUs 0.0788821 s/step 0.456494 days/ns 2478.57 MB memory ENERGY: 11350 349.4667 864.6559 634.4021 53.3859 -37337.8267 2890.6499 0.0000 0.0000 4339.7528 -28205.5135 208.5729 -32545.2663 -28186.1070 212.7203 -1891.8755 -1869.1067 114480.0000 -1905.8896 -1904.6693 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11350 WRITING COORDINATES TO RESTART FILE AT STEP 11350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11400 -2324.89 9.69135 -211.784 9.69135 -2269.26 -262.902 -211.784 -262.902 -2446.78 GPRESSURE: 11400 -2261 57.5411 -231.48 107.925 -2256.54 -217.984 -239.736 -176.81 -2474.52 PRESSAVG: 11400 -2081.06 -199.645 -94.0162 -199.645 -2075.4 -2.58849 -94.0162 -2.58849 -2198.44 GPRESSAVG: 11400 -2078.05 -206.015 -96.9733 -202.32 -2078.57 -10.1516 -87.629 -14.8926 -2198.66 Info: Benchmark time: 1 CPUs 0.0890699 s/step 0.515451 days/ns 2478.57 MB memory ENERGY: 11400 313.8737 877.2144 636.9586 51.5610 -37251.9551 2789.7981 0.0000 0.0000 4389.8368 -28192.7124 210.9800 -32582.5492 -28169.9218 210.8023 -2346.9763 -2330.6855 114480.0000 -2118.2957 -2118.4257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11400 WRITING COORDINATES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11450 -1313.17 -18.4652 -183.428 -18.4652 -2137.91 232.324 -183.428 232.324 -2313.2 GPRESSURE: 11450 -1391.14 -172.629 -29.2786 166.011 -2067.2 233.528 -167.805 197.777 -2256.92 PRESSAVG: 11450 -2065.81 -32.6302 61.6069 -32.6302 -2281.73 189.71 61.6069 189.71 -2189.43 GPRESSAVG: 11450 -2080.77 -36.0196 54.9225 -25.8214 -2282 192.137 55.7693 211.472 -2176.24 Info: Benchmark time: 1 CPUs 0.0829704 s/step 0.480153 days/ns 2478.57 MB memory ENERGY: 11450 322.5485 903.8435 641.1459 51.2640 -37344.5222 2844.1882 0.0000 0.0000 4439.3672 -28142.1649 213.3605 -32581.5320 -28121.0662 211.6703 -1921.4291 -1905.0876 114480.0000 -2178.9896 -2179.6665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11450 WRITING COORDINATES TO RESTART FILE AT STEP 11450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11500 -2435.07 290.866 102.646 290.866 -1861.08 71.7848 102.646 71.7848 -2039.28 GPRESSURE: 11500 -2447.52 216.612 220.326 385.606 -1788.38 -94.246 101.357 108.13 -2017.49 PRESSAVG: 11500 -1975.75 -86.9094 -145.023 -86.9094 -2158.3 -92.6977 -145.023 -92.6977 -2148.61 GPRESSAVG: 11500 -1964.51 -85.4203 -145.501 -89.4746 -2159.89 -115.814 -126.972 -103.672 -2154.8 TIMING: 11500 CPU: 913.069, 0.0829679/step Wall: 913.069, 0.0829679/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11500 335.2383 896.7941 634.2917 52.1152 -37294.9845 2876.9995 0.0000 0.0000 4398.1634 -28101.3823 211.3802 -32499.5457 -28075.7848 212.4812 -2111.8103 -2084.4649 114480.0000 -2094.2203 -2093.0659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11500 WRITING COORDINATES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 230 TCL: Writing to files with basename md.230. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 11500 WRITING COORDINATES TO OUTPUT FILE AT STEP 11500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 11500 TCL: Running for 500 steps PRESSURE: 11500 -2416.65 297.911 108.252 297.911 -1865.04 85.2659 108.252 85.2659 -2035.24 GPRESSURE: 11500 -2445.16 218.364 221.493 387.358 -1788.38 -92.8653 102.524 109.511 -2011.83 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 11500 335.2383 896.7941 634.2917 52.1152 -37294.9845 2876.9995 0.0000 0.0000 4397.5447 -28102.0009 211.3505 -32499.5457 -28084.2263 211.3505 -2105.6427 -2081.7894 114480.0000 -2105.6427 -2081.7894 PRESSURE: 11550 -2448.1 -37.7762 53.6289 -37.7762 -2269.38 215.185 53.6289 215.185 -2329.46 GPRESSURE: 11550 -2496.19 -205.832 43.0678 -122.296 -2368.6 344.233 43.1317 296.368 -2119.68 PRESSAVG: 11550 -2103.41 -113.687 31.6034 -113.687 -1941.8 -41.4449 31.6034 -41.4449 -2253.93 GPRESSAVG: 11550 -2107.4 -110.3 39.7029 -117.11 -1948.1 -36.7039 16.5961 -28.7673 -2251.14 Info: Initial time: 1 CPUs 0.0827658 s/step 0.478969 days/ns 2478.57 MB memory ENERGY: 11550 328.0486 912.1687 629.6025 53.7871 -37328.5199 2870.1561 0.0000 0.0000 4518.4817 -28016.2752 217.1628 -32534.7568 -27996.6900 215.1333 -2348.9816 -2328.1562 114480.0000 -2099.7148 -2102.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11550 WRITING COORDINATES TO RESTART FILE AT STEP 11550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11600 -1550.41 166.268 93.0646 166.268 -1785.56 183.755 93.0646 183.755 -1871.1 GPRESSURE: 11600 -1609.66 179.174 -100.778 152.764 -1663.94 156.36 201.27 50.893 -1830.88 PRESSAVG: 11600 -1847.89 -129.604 -41.9896 -129.604 -1663.48 97.9565 -41.9896 97.9565 -2066.13 GPRESSAVG: 11600 -1848.88 -136.036 -52.4159 -126.505 -1662.39 104.488 -45.6609 97.1522 -2067.39 Info: Initial time: 1 CPUs 0.0821668 s/step 0.475502 days/ns 2478.57 MB memory ENERGY: 11600 326.0345 882.9296 639.6259 55.3995 -37260.3329 2898.3805 0.0000 0.0000 4540.9262 -27917.0367 218.2415 -32457.9629 -27898.6729 218.6652 -1735.6890 -1701.4930 114480.0000 -1859.1697 -1859.5509 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11600 WRITING COORDINATES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11650 -1783.54 -120.012 266.512 -120.012 -1904.91 719.608 266.512 719.608 -1755.27 GPRESSURE: 11650 -1863.86 -238.541 162.322 -23.0783 -1761.62 480.957 330.426 436.494 -1768.92 PRESSAVG: 11650 -1829.02 -124.738 43.7725 -124.738 -2118.62 128.104 43.7725 128.104 -1963.72 GPRESSAVG: 11650 -1827.13 -116.008 42.2426 -121.654 -2108.17 128.57 48.3247 112 -1976.18 Info: Initial time: 1 CPUs 0.0808924 s/step 0.468127 days/ns 2478.57 MB memory ENERGY: 11650 349.1945 897.2422 638.3617 50.9726 -37269.4134 2897.2251 0.0000 0.0000 4553.7479 -27882.6695 218.8578 -32436.4174 -27858.2666 218.0080 -1814.5725 -1798.1335 114480.0000 -1970.4569 -1970.4934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11650 WRITING COORDINATES TO RESTART FILE AT STEP 11650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11700 -2276.01 -278.882 152.336 -278.882 -1377.85 -207.405 152.336 -207.405 -1575.27 GPRESSURE: 11700 -2201.34 -187.642 200.503 -437.851 -1453.79 -204.582 269.112 -80.7377 -1547.83 PRESSAVG: 11700 -2076.32 28.8709 77.9654 28.8709 -1886.92 -206.543 77.9654 -206.543 -1750.14 GPRESSAVG: 11700 -2078.04 26.8673 86.4114 25.9572 -1893.37 -205.76 93.3823 -204.23 -1745.36 Info: Benchmark time: 1 CPUs 0.0851703 s/step 0.492884 days/ns 2478.57 MB memory ENERGY: 11700 365.9434 910.8706 642.2526 62.3169 -37361.9290 3006.5414 0.0000 0.0000 4502.0168 -27871.9873 216.3715 -32374.0042 -27853.8093 218.7450 -1743.0433 -1734.3182 114480.0000 -1904.4592 -1905.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11700 WRITING COORDINATES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11750 -1550.1 -561.055 -190.22 -561.055 -1481.61 -67.9871 -190.22 -67.9871 -1271.7 GPRESSURE: 11750 -1362.61 -524.829 -130.969 -356.143 -1549.15 -49.3842 -218.4 -140.336 -1286.42 PRESSAVG: 11750 -1706.27 -211.527 10.5388 -211.527 -1656.62 36.1016 10.5388 36.1016 -1650.8 GPRESSAVG: 11750 -1711.38 -213.751 31.7901 -202.108 -1658.99 31.6071 -3.67627 33.7538 -1645.3 Info: Benchmark time: 1 CPUs 0.0823422 s/step 0.476517 days/ns 2478.57 MB memory ENERGY: 11750 332.2731 923.8341 643.9877 62.3174 -37390.7175 3043.2847 0.0000 0.0000 4586.7508 -27798.2698 220.4439 -32385.0206 -27780.8386 220.0971 -1434.4678 -1399.3929 114480.0000 -1671.2293 -1671.8922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11750 WRITING COORDINATES TO RESTART FILE AT STEP 11750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11800 -1980.34 -292.395 482.247 -292.395 -2249.52 -126.857 482.247 -126.857 -1687.21 GPRESSURE: 11800 -1965.93 -616.145 241.179 -146.733 -2237.91 -71.7449 414.302 -201.536 -1638.8 PRESSAVG: 11800 -1747.44 -70.0285 12.8625 -70.0285 -1843.86 -261.914 12.8625 -261.914 -1723.86 GPRESSAVG: 11800 -1736.78 -62.4919 -5.9774 -79.1982 -1844.8 -262.329 20.0919 -265.874 -1731.06 Info: Benchmark time: 1 CPUs 0.0817324 s/step 0.472988 days/ns 2478.57 MB memory ENERGY: 11800 353.8554 915.7221 635.7806 51.4766 -37184.1119 2931.4380 0.0000 0.0000 4578.8757 -27716.9636 220.0654 -32295.8393 -27697.0143 221.8894 -1972.3584 -1947.5482 114480.0000 -1771.7226 -1770.8787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11800 WRITING COORDINATES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11850 -1879.54 74.1613 246.881 74.1613 -1597.12 97.2024 246.881 97.2024 -1994.91 GPRESSURE: 11850 -1835.88 2.47207 370.29 97.4083 -1579.46 -288.798 247.773 261.963 -1996.06 PRESSAVG: 11850 -2058.74 -13.1151 132.111 -13.1151 -1768.78 49.6048 132.111 49.6048 -1824 GPRESSAVG: 11850 -2076.03 -21.7093 119.994 -14.2227 -1761.27 42.8959 131.681 64.9678 -1817.02 Info: Benchmark time: 1 CPUs 0.0832324 s/step 0.481669 days/ns 2478.57 MB memory ENERGY: 11850 332.1322 950.6729 633.3750 53.6091 -37195.7519 2912.4292 0.0000 0.0000 4557.9577 -27755.5758 219.0601 -32313.5335 -27736.8993 221.5190 -1823.8559 -1803.8024 114480.0000 -1883.8395 -1884.7702 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11850 WRITING COORDINATES TO RESTART FILE AT STEP 11850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11900 -2186.08 -422.551 -24.2764 -422.551 -2354.12 -255.175 -24.2764 -255.175 -2363 GPRESSURE: 11900 -2153.36 -229.833 -49.4061 -332.899 -2355.12 -265.642 62.3655 -116.108 -2291.32 PRESSAVG: 11900 -1933.53 -52.7949 285.569 -52.7949 -1763.87 -7.85442 285.569 -7.85442 -1456.09 GPRESSAVG: 11900 -1927.96 -48.9155 291.141 -59.0378 -1772.86 16.0208 281.194 -23.3181 -1452.11 Info: Benchmark time: 1 CPUs 0.080656 s/step 0.466759 days/ns 2478.57 MB memory ENERGY: 11900 347.5398 890.3979 645.2486 47.3508 -37145.5881 2872.4299 0.0000 0.0000 4670.2595 -27672.3616 224.4574 -32342.6210 -27650.6341 222.2722 -2301.0653 -2266.5992 114480.0000 -1717.8288 -1717.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11900 WRITING COORDINATES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 11950 -2174.07 -147.191 160.339 -147.191 -2058.95 -42.112 160.339 -42.112 -1617.21 GPRESSURE: 11950 -2159.22 -263.47 70.6672 -21.8591 -2016.57 250.318 235.977 -255.435 -1575.96 PRESSAVG: 11950 -2200.27 -6.80408 -41.0814 -6.80408 -2043.31 -93.7229 -41.0814 -93.7229 -2076.23 GPRESSAVG: 11950 -2200.92 -0.794915 -51.6999 -8.48884 -2042.17 -98.3476 -33.2259 -84.866 -2078.3 Info: Benchmark time: 1 CPUs 0.0847397 s/step 0.490392 days/ns 2478.57 MB memory ENERGY: 11950 309.6145 935.1972 630.6239 51.1683 -36982.3759 2765.0350 0.0000 0.0000 4678.1210 -27612.6161 224.8353 -32290.7371 -27589.1901 222.2717 -1950.0787 -1917.2493 114480.0000 -2106.6037 -2107.1294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 11950 WRITING COORDINATES TO RESTART FILE AT STEP 11950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 11950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12000 -1787.8 193.983 -62.8825 193.983 -1964.48 47.9525 -62.8825 47.9525 -1775.33 GPRESSURE: 12000 -1769.21 176.154 90.4528 91.6787 -1906.45 -107.574 -113.406 75.5818 -1758.73 PRESSAVG: 12000 -1843.02 -110.599 108.204 -110.599 -2007.31 -3.20015 108.204 -3.20015 -1660.55 GPRESSAVG: 12000 -1841 -102.59 121.692 -105.034 -2013.63 -21.729 111.185 -2.87221 -1654.94 TIMING: 12000 CPU: 954.515, 0.0825193/step Wall: 954.515, 0.0825193/step, 0 hours remaining, 2478.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 339.4094 931.7558 631.0261 50.6678 -36985.1349 2777.6083 0.0000 0.0000 4713.8430 -27540.8245 226.5521 -32254.6675 -27520.0159 222.7921 -1842.5400 -1811.4625 114480.0000 -1836.9618 -1836.5240 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12000 WRITING COORDINATES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 240 TCL: Writing to files with basename md.240. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 12000 WRITING COORDINATES TO OUTPUT FILE AT STEP 12000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 12000 TCL: Running for 500 steps PRESSURE: 12000 -1796.49 192.917 -63.9256 192.917 -1941.89 56.2632 -63.9256 56.2632 -1787.11 GPRESSURE: 12000 -1769.14 176.517 89.3405 92.042 -1905 -106.655 -114.519 76.5001 -1757.77 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12000 339.4094 931.7558 631.0261 50.6678 -36985.1349 2777.6083 0.0000 0.0000 4713.1977 -27541.4698 226.5211 -32254.6675 -27522.9603 226.5211 -1841.8310 -1810.6362 114480.0000 -1841.8310 -1810.6362 PRESSURE: 12050 -1555.58 397.795 345.796 397.795 -1344.46 -126.382 345.796 -126.382 -2238.88 GPRESSURE: 12050 -1661.96 412.369 227.024 195.893 -1294.43 -253.58 228.264 -161.375 -2064.57 PRESSAVG: 12050 -2009.83 -14.0196 153.342 -14.0196 -1916.33 -201.405 153.342 -201.405 -1973.91 GPRESSAVG: 12050 -2002.33 -15.4661 144.21 -14.1586 -1915.73 -188.372 161.487 -202.654 -1981.97 Info: Initial time: 1 CPUs 0.079247 s/step 0.458605 days/ns 2478.57 MB memory ENERGY: 12050 348.5169 921.4382 630.9605 54.3429 -36953.4541 2816.6976 0.0000 0.0000 4761.9643 -27419.5337 228.8649 -32181.4980 -27396.4824 227.6628 -1712.9738 -1673.6526 114480.0000 -1966.6873 -1966.6786 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12050 WRITING COORDINATES TO RESTART FILE AT STEP 12050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12100 -1524.45 -24.8217 271.044 -24.8217 -1515.02 205.673 271.044 205.673 -2090.04 GPRESSURE: 12100 -1565.84 130.442 419.138 -56.8559 -1384.15 -30.9978 231.009 363.623 -2106.26 PRESSAVG: 12100 -1778.84 -109.302 73.8264 -109.302 -1590.21 -0.696645 73.8264 -0.696645 -1889.15 GPRESSAVG: 12100 -1790.21 -100.187 84.0816 -110.522 -1587.48 -9.03446 56.2292 -2.37829 -1884.65 Info: Initial time: 1 CPUs 0.0789116 s/step 0.456664 days/ns 2478.57 MB memory ENERGY: 12100 344.7656 961.5943 652.3262 58.9426 -37007.5308 2916.8330 0.0000 0.0000 4707.6946 -27365.3744 226.2566 -32073.0691 -27348.6155 228.4085 -1709.8379 -1685.4137 114480.0000 -1752.7365 -1754.1114 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12100 WRITING COORDINATES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 964.914 LDB: ============== END OF LOAD BALANCING =============== 964.914 LDB: =============== DONE WITH MIGRATION ================ 964.914 PRESSURE: 12150 -1335.05 3.18118 -179.962 3.18118 -1914.99 -296.286 -179.962 -296.286 -1755.45 GPRESSURE: 12150 -1287.19 -131.511 -231.387 -11.4824 -1960.04 -375.762 -85.1344 -193.898 -1670.58 PRESSAVG: 12150 -1737.45 -53.9637 24.8729 -53.9637 -1703.09 -45.8323 24.8729 -45.8323 -1941.38 GPRESSAVG: 12150 -1729.3 -63.9008 20.742 -43.0507 -1707.99 -44.8099 29.7918 -43.0215 -1938.58 Info: Initial time: 1 CPUs 0.0796807 s/step 0.461115 days/ns 2478.57 MB memory ENERGY: 12150 334.8014 958.1463 642.9626 54.9728 -37007.8810 2876.9390 0.0000 0.0000 4838.2987 -27301.7602 232.5336 -32140.0589 -27271.7062 231.6694 -1668.4969 -1639.2694 114480.0000 -1793.9757 -1791.9576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12150 WRITING COORDINATES TO RESTART FILE AT STEP 12150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 969.085 LDB: ============== END OF LOAD BALANCING =============== 969.086 LDB: =============== DONE WITH MIGRATION ================ 969.086 PRESSURE: 12200 -2112.84 -18.8678 -21.9444 -18.8678 -2120.9 189.119 -21.9444 189.119 -1982.54 GPRESSURE: 12200 -2030.26 -304.08 -206.718 36.5171 -2055.55 164.19 124.299 116.404 -2059.79 PRESSAVG: 12200 -2177.54 -113.257 -7.90285 -113.257 -2025.24 120.379 -7.90285 120.379 -1878 GPRESSAVG: 12200 -2175.6 -120.514 2.79205 -113.008 -2032.14 126.613 -14.6347 106.195 -1882.76 Info: Benchmark time: 1 CPUs 0.0853667 s/step 0.49402 days/ns 2478.57 MB memory ENERGY: 12200 332.5275 929.9804 629.8754 58.7408 -36809.0057 2789.5512 0.0000 0.0000 4843.4154 -27224.9151 232.7795 -32068.3305 -27201.3567 231.8097 -2072.0926 -2048.5341 114480.0000 -2026.9251 -2030.1658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12200 WRITING COORDINATES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12250 -2186.09 67.009 109.686 67.009 -1748.33 -479.553 109.686 -479.553 -1739.62 GPRESSURE: 12250 -2122.89 115.394 100.391 -37.1251 -1671.49 -417.823 10.5806 -252.271 -1817.02 PRESSAVG: 12250 -2044.83 24.9378 -179.905 24.9378 -2342.85 -107.155 -179.905 -107.155 -1970.69 GPRESSAVG: 12250 -2048.52 26.0148 -180.62 24.1321 -2334.65 -108.667 -170.918 -91.703 -1976.93 Info: Benchmark time: 1 CPUs 0.0807735 s/step 0.467439 days/ns 2478.57 MB memory ENERGY: 12250 358.2715 951.5780 632.4505 62.4969 -36836.9732 2818.9848 0.0000 0.0000 4871.1041 -27142.0875 234.1102 -32013.1916 -27120.9222 232.8206 -1891.3464 -1870.4683 114480.0000 -2119.4568 -2120.0318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12250 WRITING COORDINATES TO RESTART FILE AT STEP 12250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12300 -1768.35 -319.038 -10.4347 -319.038 -1887.76 57.1902 -10.4347 57.1902 -2017.37 GPRESSURE: 12300 -1826.46 -361.983 -36.0209 -372.272 -1819.83 30.0879 -122.125 246.729 -1989.15 PRESSAVG: 12300 -1671.15 -166.496 -37.9133 -166.496 -1884.45 -47.2822 -37.9133 -47.2822 -1836.25 GPRESSAVG: 12300 -1674.09 -163.699 -37.7574 -185.332 -1879.09 -51.4438 -41.4552 -40.2724 -1842.89 Info: Benchmark time: 1 CPUs 0.0828103 s/step 0.479227 days/ns 2478.57 MB memory ENERGY: 12300 370.0104 924.8708 651.7936 58.8462 -36793.5990 2777.4262 0.0000 0.0000 4904.3882 -27106.2636 235.7099 -32010.6518 -27084.5399 235.8990 -1891.1611 -1878.4784 114480.0000 -1797.2838 -1798.6911 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12300 WRITING COORDINATES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12350 -1883.18 -201.888 -240.38 -201.888 -2025.01 327.059 -240.38 327.059 -1900.06 GPRESSURE: 12350 -1854.89 -318.895 85.5407 -199.39 -2030.4 440.212 -311.75 224.046 -1830.12 PRESSAVG: 12350 -1794.95 -111.678 -7.98274 -111.678 -1834.69 -46.7347 -7.98274 -46.7347 -1756.58 GPRESSAVG: 12350 -1796.33 -125.81 -6.67114 -103.087 -1844.63 -50.5681 2.01108 -49.3593 -1749.95 Info: Benchmark time: 1 CPUs 0.0821505 s/step 0.475408 days/ns 2478.57 MB memory ENERGY: 12350 352.2786 957.0446 642.7514 52.0607 -36843.9201 2841.3724 0.0000 0.0000 4873.0540 -27125.3583 234.2039 -31998.4123 -27106.1869 234.2814 -1936.0811 -1905.1334 114480.0000 -1795.4051 -1796.9687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12350 WRITING COORDINATES TO RESTART FILE AT STEP 12350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12400 -1972.25 216.49 192.783 216.49 -2331.83 20.1345 192.783 20.1345 -1213.23 GPRESSURE: 12400 -1944.08 370.419 -34.9235 51.7645 -2302.52 -52.5402 340.303 213.927 -1193.3 PRESSAVG: 12400 -1898.25 19.2117 -36.3225 19.2117 -2098.85 14.1984 -36.3225 14.1984 -1635.78 GPRESSAVG: 12400 -1893.73 16.1252 -41.3678 28.8411 -2097.87 8.95366 -45.2684 6.97625 -1638.7 Info: Benchmark time: 1 CPUs 0.0806481 s/step 0.466714 days/ns 2478.57 MB memory ENERGY: 12400 341.5440 975.8480 631.7191 56.0521 -36784.6681 2779.0292 0.0000 0.0000 4881.4413 -27119.0343 234.6070 -32000.4756 -27092.1672 234.3910 -1839.1013 -1813.3000 114480.0000 -1877.6277 -1876.7674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12400 WRITING COORDINATES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12450 -2096.7 -64.922 -378.18 -64.922 -1989.98 -374.757 -378.18 -374.757 -1351.96 GPRESSURE: 12450 -2105.63 -31.1116 -270.14 -32.2872 -1956.25 -454.452 -433.811 -334.938 -1324.1 PRESSAVG: 12450 -1700.65 -61.0586 -105.119 -61.0586 -1951.82 -35.9093 -105.119 -35.9093 -1730.1 GPRESSAVG: 12450 -1693.93 -53.1981 -97.6761 -64.2108 -1957.17 -34.9228 -101.441 -27.4885 -1733.02 Info: Benchmark time: 1 CPUs 0.0816358 s/step 0.472429 days/ns 2478.8 MB memory ENERGY: 12450 350.3237 936.4957 647.4930 58.6418 -36669.6888 2770.6835 0.0000 0.0000 4833.2083 -27072.8429 232.2889 -31906.0512 -27053.0314 234.7240 -1812.8791 -1795.3249 114480.0000 -1794.1889 -1794.7080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12450 WRITING COORDINATES TO RESTART FILE AT STEP 12450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12500 -1288.09 -203.071 -142.857 -203.071 -1386.07 139.468 -142.857 139.468 -1558.2 GPRESSURE: 12500 -1354.19 -119.086 -128.586 -294.273 -1376.68 -58.402 -42.2549 276.876 -1469.06 PRESSAVG: 12500 -1632 -45.6526 102.452 -45.6526 -1925.55 -135.326 102.452 -135.326 -1784.23 GPRESSAVG: 12500 -1645.11 -35.1079 78.2342 -38.0753 -1911.62 -138.777 108.607 -128.818 -1793.52 TIMING: 12500 CPU: 995.349, 0.0812704/step Wall: 995.349, 0.0812704/step, 0 hours remaining, 2478.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12500 328.7748 955.3283 639.4236 61.9953 -36758.0192 2832.7746 0.0000 0.0000 4901.3545 -27038.3680 235.5641 -31939.7226 -27018.6520 235.7903 -1410.7890 -1399.9747 114480.0000 -1780.5933 -1783.4163 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12500 WRITING COORDINATES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 250 TCL: Writing to files with basename md.250. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 12500 WRITING COORDINATES TO OUTPUT FILE AT STEP 12500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 12500 TCL: Running for 500 steps PRESSURE: 12500 -1305.83 -218.127 -132.663 -218.127 -1387.56 139.997 -132.663 139.997 -1581.86 GPRESSURE: 12500 -1355.67 -124.306 -128.886 -299.493 -1377.78 -56.3655 -42.5554 278.913 -1467.38 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 12500 328.7748 955.3283 639.4236 61.9953 -36758.0192 2832.7746 0.0000 0.0000 4900.6840 -27039.0385 235.5319 -31939.7226 -27019.3564 235.5319 -1425.0836 -1400.2759 114480.0000 -1425.0836 -1400.2759 PRESSURE: 12550 -2096.95 74.3684 2.85492 74.3684 -2508.91 76.0893 2.85492 76.0893 -1748.74 GPRESSURE: 12550 -1843.72 -92.5896 -149.261 -16.4379 -2588.6 305.53 208.793 -42.9676 -1835.74 PRESSAVG: 12550 -1798.61 -113.983 -24.6642 -113.983 -1858.41 66.3523 -24.6642 66.3523 -1813.74 GPRESSAVG: 12550 -1791.75 -120.035 -8.50258 -114.025 -1869.1 60.7922 -33.6599 47.6037 -1808.52 Info: Initial time: 1 CPUs 0.0837617 s/step 0.484732 days/ns 2478.8 MB memory ENERGY: 12550 355.0649 963.5861 654.3428 53.6861 -36512.1085 2643.8480 0.0000 0.0000 4934.3615 -26907.2192 237.1504 -31841.5807 -26884.8402 237.4001 -2118.2011 -2089.3506 114480.0000 -1823.5904 -1823.1221 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12550 WRITING COORDINATES TO RESTART FILE AT STEP 12550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12600 -1678.84 -228.754 -257.799 -228.754 -1642.51 -6.22305 -257.799 -6.22305 -1606.95 GPRESSURE: 12600 -1737.08 -56.6797 55.1083 -251.946 -1673.98 -153.471 -277.107 145.526 -1467.69 PRESSAVG: 12600 -1757.15 37.1713 -140.859 37.1713 -1956.66 -125.876 -140.859 -125.876 -2027.26 GPRESSAVG: 12600 -1756.1 38.3356 -155.282 28.2337 -1957.8 -114.014 -133.111 -122.789 -2025.94 Info: Initial time: 1 CPUs 0.0799439 s/step 0.462638 days/ns 2478.8 MB memory ENERGY: 12600 329.6880 950.9387 658.3718 58.0242 -36436.3100 2697.9667 0.0000 0.0000 4923.0667 -26818.2539 236.6076 -31741.3206 -26801.2788 237.3661 -1642.7639 -1626.2522 114480.0000 -1913.6912 -1913.2819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12600 WRITING COORDINATES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12650 -2274.56 -153.705 96.7825 -153.705 -2188.58 85.9125 96.7825 85.9125 -1317.17 GPRESSURE: 12650 -2249.58 -213.977 147.899 -98.0002 -2177.45 217.872 90.1458 7.34781 -1276.17 PRESSAVG: 12650 -1879.99 -121.396 -193.272 -121.396 -1891.43 1.59745 -193.272 1.59745 -1806.92 GPRESSAVG: 12650 -1884.31 -120.559 -173.242 -110.854 -1889.4 -5.69869 -203.542 0.809061 -1801.67 Info: Initial time: 1 CPUs 0.0812746 s/step 0.470339 days/ns 2478.8 MB memory ENERGY: 12650 346.2824 967.5047 649.5990 60.6554 -36350.5556 2627.4873 0.0000 0.0000 4936.4507 -26762.5760 237.2508 -31699.0267 -26741.6497 237.2653 -1926.7697 -1901.0643 114480.0000 -1859.4472 -1858.4592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12650 WRITING COORDINATES TO RESTART FILE AT STEP 12650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12700 -1545.28 31.2575 126.94 31.2575 -1882.22 438.167 126.94 438.167 -1656.36 GPRESSURE: 12700 -1542.44 114.354 319.124 -31.8158 -1758.02 345.196 -6.14682 424.489 -1719.64 PRESSAVG: 12700 -1917.86 59.6892 -34.6383 59.6892 -1764.05 -2.50418 -34.6383 -2.50418 -1713.55 GPRESSAVG: 12700 -1911.27 53.6942 -40.1079 61.2328 -1759.07 -20.178 -24.2697 10.2004 -1723.36 Info: Benchmark time: 1 CPUs 0.0827073 s/step 0.47863 days/ns 2478.8 MB memory ENERGY: 12700 335.0594 974.4618 658.9706 52.1394 -36314.6066 2639.7268 0.0000 0.0000 4984.1502 -26670.0984 239.5433 -31654.2486 -26646.9011 238.5084 -1694.6227 -1673.3652 114480.0000 -1798.4892 -1797.8986 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12700 WRITING COORDINATES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12750 -2416.62 218.463 34.6462 218.463 -2025.64 230.863 34.6462 230.863 -1642.12 GPRESSURE: 12750 -2334.72 363.798 144.794 137.098 -1889.3 248.436 -18.5093 76.1846 -1732.43 PRESSAVG: 12750 -1935.76 130.368 21.9492 130.368 -1986.45 213.551 21.9492 213.551 -1878.35 GPRESSAVG: 12750 -1934.33 139.424 22.5098 126.716 -1993.57 241.682 18.9178 204.379 -1873.69 Info: Benchmark time: 1 CPUs 0.0824539 s/step 0.477164 days/ns 2478.8 MB memory ENERGY: 12750 349.4749 917.4034 659.1391 65.5927 -36258.4007 2650.5190 0.0000 0.0000 5027.8895 -26588.3821 241.6455 -31616.2716 -26568.3794 241.2098 -2028.1248 -1985.4831 114480.0000 -1933.5185 -1933.8656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12750 WRITING COORDINATES TO RESTART FILE AT STEP 12750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12800 -2221.71 303.455 72.6218 303.455 -1316.11 211.013 72.6218 211.013 -1704.1 GPRESSURE: 12800 -2155.65 144.427 318.652 348.602 -1312.36 -0.0372452 -87.7575 307.046 -1666.18 PRESSAVG: 12800 -1881.75 79.4636 -104.617 79.4636 -1847.97 103.235 -104.617 103.235 -1735.22 GPRESSAVG: 12800 -1884.69 73.5315 -95.6893 85.6067 -1843.26 81.5651 -128.124 109.747 -1736.52 Info: Benchmark time: 1 CPUs 0.0823381 s/step 0.476494 days/ns 2478.8 MB memory ENERGY: 12800 368.3426 998.0218 664.1126 54.1467 -36263.4185 2620.1530 0.0000 0.0000 5043.2090 -26515.4328 242.3818 -31558.6418 -26491.8841 242.2694 -1747.3077 -1711.3977 114480.0000 -1821.6494 -1821.4923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12800 WRITING COORDINATES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12850 -1827.66 118.972 -282.03 118.972 -1573.05 -79.983 -282.03 -79.983 -2089.37 GPRESSURE: 12850 -1750.8 122.918 -214.635 151.53 -1579.82 -231.107 -338.103 15.194 -2060.94 PRESSAVG: 12850 -1895.19 2.52791 -110.035 2.52791 -1999.38 -47.8368 -110.035 -47.8368 -1786.98 GPRESSAVG: 12850 -1894 0.675018 -117.358 5.98246 -1997.82 -49.0677 -87.0236 -49.8925 -1787.33 Info: Benchmark time: 1 CPUs 0.0817552 s/step 0.47312 days/ns 2478.8 MB memory ENERGY: 12850 362.6855 933.7538 677.2362 59.8605 -36323.1834 2688.5919 0.0000 0.0000 5091.9849 -26509.0706 244.7260 -31601.0555 -26482.5753 242.6865 -1830.0297 -1797.1857 114480.0000 -1893.8485 -1893.0490 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12850 WRITING COORDINATES TO RESTART FILE AT STEP 12850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12900 -1420.47 85.8385 -244.509 85.8385 -2162.77 64.6696 -244.509 64.6696 -2213.21 GPRESSURE: 12900 -1401.24 51.9804 -156.198 91.3149 -2153.65 26.8763 -335.619 95.3786 -2132.15 PRESSAVG: 12900 -1822.46 31.4218 -123.4 31.4218 -1703.27 24.4281 -123.4 24.4281 -1844.08 GPRESSAVG: 12900 -1814.56 41.8059 -132.765 15.6484 -1709.56 21.2556 -119.937 14.5326 -1849.4 Info: Benchmark time: 1 CPUs 0.0801149 s/step 0.463628 days/ns 2478.8 MB memory ENERGY: 12900 348.7541 976.0636 656.4058 57.3804 -36221.8595 2635.4905 0.0000 0.0000 5026.5851 -26521.1801 241.5828 -31547.7652 -26497.2692 241.7513 -1932.1506 -1895.6778 114480.0000 -1789.9375 -1791.1730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12900 WRITING COORDINATES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 12950 -1651.02 -268.279 166.74 -268.279 -1788.7 -112.752 166.74 -112.752 -2353.64 GPRESSURE: 12950 -1604.01 -312.341 83.6596 -313.569 -1815.44 -62.7251 285.878 -38.2122 -2273.18 PRESSAVG: 12950 -1871.61 -57.5461 -72.7553 -57.5461 -1691.42 191.617 -72.7553 191.617 -1913.56 GPRESSAVG: 12950 -1882.09 -52.3509 -49.0181 -46.9907 -1687.02 193.874 -93.403 203.487 -1905.29 Info: Benchmark time: 1 CPUs 0.0797233 s/step 0.461362 days/ns 2478.8 MB memory ENERGY: 12950 366.7920 992.2004 655.1698 59.2210 -36238.6647 2600.4546 0.0000 0.0000 5099.9474 -26464.8795 245.1087 -31564.8269 -26436.7555 242.0924 -1931.1210 -1897.5415 114480.0000 -1825.5311 -1824.7989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 12950 WRITING COORDINATES TO RESTART FILE AT STEP 12950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 12950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13000 -2107.89 49.6751 119.743 49.6751 -1497.46 -119.157 119.743 -119.157 -1869.06 GPRESSURE: 13000 -1983.16 -45.8578 293.319 165.311 -1435.06 -79.2551 93.1995 24.6491 -1974.65 PRESSAVG: 13000 -1796.03 39.0484 1.44893 39.0484 -1762.28 119.21 1.44893 119.21 -1765.73 GPRESSAVG: 13000 -1785.23 30.32 -6.81724 24.685 -1775.84 133.278 18.1271 108.72 -1766.32 TIMING: 13000 CPU: 1036.23, 0.0813341/step Wall: 1036.23, 0.0813341/step, 0 hours remaining, 2478.800781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 346.4532 928.5909 654.4391 58.3255 -36203.2705 2703.6912 0.0000 0.0000 5153.0471 -26358.7234 247.6607 -31511.7706 -26333.4523 244.4787 -1824.8054 -1797.6235 114480.0000 -1774.6776 -1775.7945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13000 WRITING COORDINATES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 260 TCL: Writing to files with basename md.260. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 13000 WRITING COORDINATES TO OUTPUT FILE AT STEP 13000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 13000 TCL: Running for 500 steps PRESSURE: 13000 -2113.57 44.3232 117.292 44.3232 -1468.68 -128.001 117.292 -128.001 -1876.09 GPRESSURE: 13000 -1984.02 -45.2618 290.858 165.907 -1432.6 -78.9399 90.7388 24.9642 -1972.3 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13000 346.4532 928.5909 654.4391 58.3255 -36203.2705 2703.6912 0.0000 0.0000 5152.3125 -26359.4581 247.6254 -31511.7706 -26339.9532 247.6254 -1819.4440 -1796.3070 114480.0000 -1819.4440 -1796.3070 PRESSURE: 13050 -2343.05 -195.837 174.893 -195.837 -1438.33 44.4007 174.893 44.4007 -1328.68 GPRESSURE: 13050 -2294.4 -250.742 106.394 -94.0424 -1467.13 84.0968 156.175 -16.6373 -1266.2 PRESSAVG: 13050 -1944.78 -11.6704 -37.9233 -11.6704 -1473.19 277.393 -37.9233 277.393 -1983.99 GPRESSAVG: 13050 -1951.34 -4.49188 -40.8802 -8.50455 -1455.66 278.299 -37.5332 276.385 -1984.28 Info: Initial time: 1 CPUs 0.0803062 s/step 0.464735 days/ns 2478.8 MB memory ENERGY: 13050 365.5939 956.0601 668.4762 65.4986 -36079.9301 2602.9973 0.0000 0.0000 5143.6359 -26277.6682 247.2084 -31421.3041 -26249.5722 246.7870 -1703.3521 -1675.9123 114480.0000 -1800.6557 -1797.0943 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13050 WRITING COORDINATES TO RESTART FILE AT STEP 13050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13100 -1167.66 -139.962 263.969 -139.962 -1406.08 -318.951 263.969 -318.951 -1820.52 GPRESSURE: 13100 -1169.62 28.0169 239.159 -161.301 -1219.65 -406.857 160.568 -277.279 -1879.98 PRESSAVG: 13100 -1933.67 -125.11 -42.0394 -125.11 -1718.61 -100.136 -42.0394 -100.136 -2032.09 GPRESSAVG: 13100 -1940.01 -129.008 -43.6638 -115.769 -1719.88 -110.434 -50.6201 -102.062 -2024.64 Info: Initial time: 1 CPUs 0.079614 s/step 0.460729 days/ns 2478.8 MB memory ENERGY: 13100 376.2718 965.4193 671.8906 56.1490 -36157.7551 2710.6816 0.0000 0.0000 5183.7462 -26193.5966 249.1361 -31377.3427 -26169.1035 247.0828 -1464.7534 -1423.0827 114480.0000 -1894.7889 -1894.8429 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13100 WRITING COORDINATES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13150 -1032.53 17.2525 76.9766 17.2525 -1594.78 -286.982 76.9766 -286.982 -1517.02 GPRESSURE: 13150 -1046.03 -31.4198 199.015 -20.3447 -1490.26 18.2551 102.452 -293.317 -1532.48 PRESSAVG: 13150 -1576.41 140.928 126.649 140.928 -1371.24 125.052 126.649 125.052 -1895.04 GPRESSAVG: 13150 -1570.43 122.342 127.238 143.41 -1371.06 143.932 133.623 118.902 -1900.47 Info: Initial time: 1 CPUs 0.078752 s/step 0.455741 days/ns 2478.8 MB memory ENERGY: 13150 344.5591 986.1702 677.2520 57.9595 -36013.4934 2620.0848 0.0000 0.0000 5169.0015 -26158.4664 248.4275 -31327.4679 -26142.6365 250.5303 -1381.4438 -1356.2562 114480.0000 -1614.2306 -1613.9863 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13150 WRITING COORDINATES TO RESTART FILE AT STEP 13150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13200 -1630.9 -404.535 -178.28 -404.535 -1541.06 362.846 -178.28 362.846 -1925.63 GPRESSURE: 13200 -1598.58 -268.323 -362.329 -519.19 -1552.37 452.574 -118.959 237.204 -1870.09 PRESSAVG: 13200 -1592.37 -29.6907 -73.3105 -29.6907 -1756.42 93.7536 -73.3105 93.7536 -1932.39 GPRESSAVG: 13200 -1591.44 -15.5798 -76.7006 -28.911 -1763.63 76.2988 -63.5254 115.392 -1929.04 Info: Benchmark time: 1 CPUs 0.0806609 s/step 0.466788 days/ns 2478.8 MB memory ENERGY: 13200 352.0606 958.1347 660.3815 62.6050 -35894.7643 2596.5545 0.0000 0.0000 5143.0331 -26121.9948 247.1794 -31265.0279 -26094.6777 246.9699 -1699.1951 -1673.6816 114480.0000 -1760.3927 -1761.3692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13200 WRITING COORDINATES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13250 -1415.28 148.031 -135.069 148.031 -1896.1 -31.5839 -135.069 -31.5839 -1880.4 GPRESSURE: 13250 -1450.95 46.5714 4.31737 254.426 -1829.22 -24.1593 -204.65 48.0636 -1863.11 PRESSAVG: 13250 -1647.03 -54.5561 -58.8273 -54.5561 -1665.4 180.619 -58.8273 180.619 -1677.51 GPRESSAVG: 13250 -1657.48 -52.002 -50.8382 -61.7731 -1654.13 178.229 -64.3502 167.683 -1676.31 Info: Benchmark time: 1 CPUs 0.0803293 s/step 0.464869 days/ns 2478.8 MB memory ENERGY: 13250 385.4285 982.5685 662.8236 59.1977 -35872.0997 2581.5813 0.0000 0.0000 5230.9535 -25969.5465 251.4050 -31200.5000 -25948.7065 250.0617 -1730.5938 -1714.4294 114480.0000 -1663.3137 -1662.6384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13250 WRITING COORDINATES TO RESTART FILE AT STEP 13250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13300 -1500.24 -15.2219 66.3463 -15.2219 -1919.95 40.5538 66.3463 40.5538 -1732.02 GPRESSURE: 13300 -1456.45 95.5347 118.728 -165.444 -1778.02 85.9565 178.681 220.413 -1844.02 PRESSAVG: 13300 -1557.88 -174.719 151.706 -174.719 -1744.62 117.336 151.706 117.336 -1694.35 GPRESSAVG: 13300 -1552.64 -170.937 139.524 -187.08 -1752.02 131.901 151.727 113.749 -1694.32 Info: Benchmark time: 1 CPUs 0.0825749 s/step 0.477864 days/ns 2479.03 MB memory ENERGY: 13300 380.5255 998.1660 682.5413 65.0675 -35798.8277 2519.9786 0.0000 0.0000 5182.2543 -25970.2944 249.0644 -31152.5487 -25944.7091 250.4393 -1717.4021 -1692.8301 114480.0000 -1665.6156 -1666.3268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13300 WRITING COORDINATES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13350 -1770.2 -232.005 -115.408 -232.005 -1576.65 779.026 -115.408 779.026 -2396.33 GPRESSURE: 13350 -1687.85 -241.243 -81.8422 -349.677 -1672.22 866.067 -217.328 558.328 -2348.01 PRESSAVG: 13350 -1430.05 -22.5529 69.6136 -22.5529 -1676.82 187.872 69.6136 187.872 -1949.17 GPRESSAVG: 13350 -1437.52 -20.7877 75.4653 -24.8582 -1669.6 171.448 64.0252 199.008 -1956.61 Info: Benchmark time: 1 CPUs 0.0829252 s/step 0.479891 days/ns 2479.03 MB memory ENERGY: 13350 364.4705 981.7594 684.9060 66.5998 -35741.0728 2512.7365 0.0000 0.0000 5185.9445 -25944.6561 249.2418 -31130.6006 -25924.7054 248.4186 -1914.3943 -1902.6947 114480.0000 -1685.3448 -1687.9111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13350 WRITING COORDINATES TO RESTART FILE AT STEP 13350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13400 -1973.13 373.88 173.337 373.88 -2091.05 123.955 173.337 123.955 -1743.68 GPRESSURE: 13400 -1869.32 208.37 121.803 494.209 -2030.43 138.842 72.5833 -164.748 -1803.75 PRESSAVG: 13400 -1613.44 -99.2915 176.613 -99.2915 -1804.66 196.866 176.613 196.866 -1949.43 GPRESSAVG: 13400 -1609.2 -101.387 169.742 -96.7305 -1808.31 203.71 168.541 189.484 -1946.03 Info: Benchmark time: 1 CPUs 0.0820834 s/step 0.47502 days/ns 2479.03 MB memory ENERGY: 13400 345.7696 994.2670 675.2225 56.1082 -35687.3843 2484.0259 0.0000 0.0000 5196.8797 -25935.1114 249.7673 -31131.9911 -25910.1364 249.6227 -1935.9528 -1901.1687 114480.0000 -1789.1751 -1787.8480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13400 WRITING COORDINATES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13450 -2463.29 198.736 281.77 198.736 -1488.09 228.262 281.77 228.262 -1893.52 GPRESSURE: 13450 -2446.34 108.09 364.864 226.28 -1457.19 236.746 175.635 330.702 -1871.91 PRESSAVG: 13450 -1689.55 -27.9644 58.105 -27.9644 -1775.65 -38.7292 58.105 -38.7292 -1683.86 GPRESSAVG: 13450 -1682.57 -21.9393 69.2665 -37.4061 -1786.35 -40.2287 73.317 -40.0043 -1678.44 Info: Benchmark time: 1 CPUs 0.0819718 s/step 0.474374 days/ns 2479.03 MB memory ENERGY: 13450 348.0680 1011.9691 669.4260 54.9663 -35673.2280 2507.2900 0.0000 0.0000 5185.4270 -25896.0815 249.2169 -31081.5085 -25879.9744 250.8929 -1948.2999 -1925.1457 114480.0000 -1716.3551 -1715.7853 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13450 WRITING COORDINATES TO RESTART FILE AT STEP 13450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13500 -1423.21 9.25905 57.6556 9.25905 -2154.86 -454 57.6556 -454 -1014.92 GPRESSURE: 13500 -1359.22 207.253 52.0149 -116.17 -2067.57 -526.39 72.0931 -256.46 -1106.55 PRESSAVG: 13500 -1745.95 197.958 -144.182 197.958 -1825.15 -70.0057 -144.182 -70.0057 -1986.85 GPRESSAVG: 13500 -1747.62 177.589 -161.29 223.057 -1816.38 -69.4786 -141.712 -65.2003 -1995.34 TIMING: 13500 CPU: 1076.92, 0.081014/step Wall: 1076.92, 0.081014/step, 0 hours remaining, 2479.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13500 347.2462 956.8637 669.4358 62.4963 -35685.8400 2503.9892 0.0000 0.0000 5249.2021 -25896.6067 252.2820 -31145.8088 -25873.2010 250.7564 -1530.9967 -1511.1139 114480.0000 -1852.6514 -1853.1138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13500 WRITING COORDINATES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 270 TCL: Writing to files with basename md.270. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 13500 WRITING COORDINATES TO OUTPUT FILE AT STEP 13500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 13500 TCL: Running for 500 steps PRESSURE: 13500 -1412.58 -1.90286 71.6059 -1.90286 -2159.6 -447.077 71.6059 -447.077 -1028.66 GPRESSURE: 13500 -1358.7 205.825 55.2336 -117.599 -2066.98 -525.373 75.3118 -255.442 -1108.27 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 13500 347.2462 956.8637 669.4358 62.4963 -35685.8400 2503.9892 0.0000 0.0000 5248.4884 -25897.3204 252.2477 -31145.8088 -25873.3163 252.2477 -1533.6123 -1511.3157 114480.0000 -1533.6123 -1511.3157 PRESSURE: 13550 -1404.63 -161.71 26.0105 -161.71 -1931.16 267.408 26.0105 267.408 -1972.76 GPRESSURE: 13550 -1295.35 -82.4136 244.291 -67.4508 -2093.77 218.014 84.1606 328.597 -1784.89 PRESSAVG: 13550 -1786.93 -169.711 6.60511 -169.711 -1875.52 -23.2346 6.60511 -23.2346 -1537.09 GPRESSAVG: 13550 -1785.03 -168.322 32.5745 -180.749 -1874.94 -11.8026 -7.37107 -36.2659 -1540.43 Info: Initial time: 1 CPUs 0.0810357 s/step 0.468957 days/ns 2479.03 MB memory ENERGY: 13550 358.8969 1017.5021 675.4020 61.8028 -35651.5816 2578.8468 0.0000 0.0000 5309.8326 -25649.2982 255.1960 -30959.1309 -25628.8738 253.3572 -1769.5195 -1724.6702 114480.0000 -1733.1809 -1733.4674 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13550 WRITING COORDINATES TO RESTART FILE AT STEP 13550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13600 -2395.52 -232.945 -292.934 -232.945 -1956.58 121.05 -292.934 121.05 -2223.28 GPRESSURE: 13600 -2247.17 -288.717 -303.793 -241.73 -1907.78 222.093 -397.03 1.52048 -2323.41 PRESSAVG: 13600 -1458.33 -100.025 168.693 -100.025 -1697.83 -41.727 168.693 -41.727 -1613.09 GPRESSAVG: 13600 -1460.24 -82.0905 164.738 -96.3564 -1692.53 -47.4386 168.293 -47.1225 -1615.14 Info: Initial time: 1 CPUs 0.0871035 s/step 0.504071 days/ns 2479.03 MB memory ENERGY: 13600 384.8126 972.3029 682.1606 61.5721 -35488.1418 2521.0531 0.0000 0.0000 5314.8260 -25551.4145 255.4359 -30866.2405 -25531.5310 256.8210 -2191.7924 -2159.4556 114480.0000 -1589.7508 -1589.3041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13600 WRITING COORDINATES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13650 -1341.51 177.254 -194.241 177.254 -1644.76 299.56 -194.241 299.56 -1446.75 GPRESSURE: 13650 -1457.78 211.598 -172.009 69.9999 -1542.63 195.798 -186.594 294.282 -1366.23 PRESSAVG: 13650 -1552.93 -186.023 50.8049 -186.023 -1767.27 -13.5161 50.8049 -13.5161 -1536.79 GPRESSAVG: 13650 -1558.94 -186.176 47.0061 -198.917 -1772 -22.574 55.4678 -2.6927 -1523.59 Info: Initial time: 1 CPUs 0.0835036 s/step 0.483238 days/ns 2479.03 MB memory ENERGY: 13650 377.9231 1017.7282 681.5323 66.3243 -35509.0652 2542.1124 0.0000 0.0000 5401.7223 -25421.7226 259.6123 -30823.4450 -25395.1931 259.8164 -1477.6749 -1455.5471 114480.0000 -1618.9975 -1618.1757 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13650 WRITING COORDINATES TO RESTART FILE AT STEP 13650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13700 -2408.01 -24.54 -87.2425 -24.54 -2301.61 -116.445 -87.2425 -116.445 -1681.1 GPRESSURE: 13700 -2253.77 -107.666 -33.4448 -65.5373 -2274.54 -170.037 -73.6519 -56.1145 -1764.73 PRESSAVG: 13700 -1609.71 31.6301 -64.0448 31.6301 -1822.75 22.5464 -64.0448 22.5464 -1758.6 GPRESSAVG: 13700 -1601.76 23.7052 -70.7266 42.3342 -1816.86 35.6253 -54.1845 31.407 -1767.49 Info: Benchmark time: 1 CPUs 0.0818248 s/step 0.473523 days/ns 2479.03 MB memory ENERGY: 13700 367.7410 1046.1723 666.4955 66.2721 -35202.4639 2356.3393 0.0000 0.0000 5332.9516 -25366.4921 256.3071 -30699.4437 -25343.6462 258.5677 -2130.2375 -2097.6805 114480.0000 -1730.3530 -1728.7043 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13700 WRITING COORDINATES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13750 -1333.17 57.976 -287.484 57.976 -2518.04 180.741 -287.484 180.741 -1473.2 GPRESSURE: 13750 -1367.05 -71.7943 -280.173 -14.3142 -2414.93 -21.8356 -278.409 204.302 -1463.56 PRESSAVG: 13750 -1900.12 51.1219 -79.7078 51.1219 -2221.03 162.419 -79.7078 162.419 -1784.9 GPRESSAVG: 13750 -1895.76 54.1364 -81.6999 49.3244 -2226.47 157.514 -82.6663 148.499 -1782.08 Info: Benchmark time: 1 CPUs 0.082211 s/step 0.475758 days/ns 2479.03 MB memory ENERGY: 13750 378.5360 1035.6943 652.9307 58.5896 -35337.3634 2379.4172 0.0000 0.0000 5464.6810 -25367.5147 262.6381 -30832.1957 -25346.1421 259.1654 -1774.8041 -1748.5134 114480.0000 -1968.6807 -1968.1070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13750 WRITING COORDINATES TO RESTART FILE AT STEP 13750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13800 -2200.41 -447.303 188.311 -447.303 -1911.77 37.9655 188.311 37.9655 -1650.93 GPRESSURE: 13800 -2139.84 -217.372 162.843 -325.764 -2015.78 -21.3804 47.8326 160.54 -1509.57 PRESSAVG: 13800 -1843.49 -10.1772 192.664 -10.1772 -1740.27 70.0112 192.664 70.0112 -1539.7 GPRESSAVG: 13800 -1852.07 -4.46295 197.042 -0.203965 -1744.23 70.7149 185.887 73.9742 -1524.71 Info: Benchmark time: 1 CPUs 0.0819811 s/step 0.474428 days/ns 2479.03 MB memory ENERGY: 13800 399.8511 998.5596 659.1111 59.7526 -35305.4578 2413.9687 0.0000 0.0000 5414.7422 -25359.4726 260.2380 -30774.2148 -25335.3427 259.7605 -1921.0371 -1888.3969 114480.0000 -1707.8195 -1707.0050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13800 WRITING COORDINATES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13850 -1932.13 287.175 -157.037 287.175 -2052.2 64.7998 -157.037 64.7998 -1705.32 GPRESSURE: 13850 -1735.73 53.8679 -143.561 353.147 -1990.9 77.4637 14.0917 -209.017 -1910.34 PRESSAVG: 13850 -1949.56 107.17 15.6182 107.17 -1788.31 126.896 15.6182 126.896 -1793.02 GPRESSAVG: 13850 -1944.5 101.33 20.8261 97.4647 -1781.3 132.626 27.7418 128.068 -1812.08 Info: Benchmark time: 1 CPUs 0.0829581 s/step 0.480082 days/ns 2479.03 MB memory ENERGY: 13850 380.6848 1021.5616 658.9655 62.8272 -35267.1210 2374.0046 0.0000 0.0000 5506.3726 -25262.7047 264.6419 -30769.0773 -25238.8777 260.8322 -1896.5494 -1878.9895 114480.0000 -1843.6294 -1845.9614 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13850 WRITING COORDINATES TO RESTART FILE AT STEP 13850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13900 -1657.12 -150.238 -67.8277 -150.238 -2270.33 -308.748 -67.8277 -308.748 -2051.76 GPRESSURE: 13900 -1661.65 -306.53 -124.877 -178.042 -2205.65 -290.391 75.0823 -261.033 -2043.31 PRESSAVG: 13900 -1921.29 157.045 -152.599 157.045 -1618.88 -33.3028 -152.599 -33.3028 -1629.83 GPRESSAVG: 13900 -1924.4 146.068 -171.965 156.212 -1620.16 -19.5229 -157.774 -40.9125 -1624 Info: Benchmark time: 1 CPUs 0.0807241 s/step 0.467153 days/ns 2479.03 MB memory ENERGY: 13900 380.6990 1020.0901 669.1625 58.0515 -35215.3207 2350.8757 0.0000 0.0000 5483.6691 -25252.7729 263.5507 -30736.4420 -25227.8676 263.6100 -1993.0704 -1970.2041 114480.0000 -1723.3295 -1722.8489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13900 WRITING COORDINATES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 13950 -1917.16 271.362 -36.6763 271.362 -949.934 -159.716 -36.6763 -159.716 -1329.56 GPRESSURE: 13950 -1870.66 239.816 -108.461 282.378 -1007.66 -156.671 26.9649 23.9561 -1261.35 PRESSAVG: 13950 -1865.53 -19.1869 235.304 -19.1869 -1593.19 -136.944 235.304 -136.944 -1526.15 GPRESSAVG: 13950 -1855.38 -7.06672 250.235 -14.2015 -1606.97 -146.086 238.307 -130.092 -1521.21 Info: Benchmark time: 1 CPUs 0.0832782 s/step 0.481934 days/ns 2479.03 MB memory ENERGY: 13950 379.7161 1014.8117 649.1269 58.5303 -35241.4329 2459.8331 0.0000 0.0000 5458.9946 -25220.4203 262.3648 -30679.4149 -25196.0179 261.0193 -1398.8833 -1379.8898 114480.0000 -1661.6225 -1661.1907 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 13950 WRITING COORDINATES TO RESTART FILE AT STEP 13950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 13950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14000 -2118.85 93.8907 -377.509 93.8907 -1293.42 46.614 -377.509 46.614 -1605.57 GPRESSURE: 14000 -2153.02 -20.7501 -202.738 92.3838 -1253.31 160.933 -444.138 121.682 -1569.45 PRESSAVG: 14000 -1781.56 67.2781 -53.2226 67.2781 -1485.99 71.5288 -53.2226 71.5288 -1304.04 GPRESSAVG: 14000 -1792.67 73.9172 -50.163 73.3245 -1480.95 70.8367 -51.702 75.3273 -1304.32 TIMING: 14000 CPU: 1118.54, 0.0827998/step Wall: 1118.54, 0.0827998/step, 0 hours remaining, 2479.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 408.9054 1012.5178 659.9482 62.0099 -35232.6175 2486.1385 0.0000 0.0000 5406.3644 -25196.7333 259.8354 -30603.0977 -25171.6668 262.1766 -1672.6114 -1658.5924 114480.0000 -1523.8614 -1525.9796 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14000 WRITING COORDINATES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 280 TCL: Writing to files with basename md.280. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 14000 WRITING COORDINATES TO OUTPUT FILE AT STEP 14000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 14000 TCL: Running for 500 steps PRESSURE: 14000 -2147.88 95.8314 -380.997 95.8314 -1299.35 59.4479 -380.997 59.4479 -1592.23 GPRESSURE: 14000 -2153.95 -17.9694 -205.611 95.1645 -1251.77 162.99 -447.012 123.739 -1569.95 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14000 408.9054 1012.5178 659.9482 62.0099 -35232.6175 2486.1385 0.0000 0.0000 5405.6069 -25197.4907 259.7990 -30603.0977 -25175.0840 259.7990 -1679.8184 -1658.5567 114480.0000 -1679.8184 -1658.5567 PRESSURE: 14050 -1749.05 130.917 -437.787 130.917 -2248.48 -131.997 -437.787 -131.997 -2009.92 GPRESSURE: 14050 -1809.37 -40.7392 -460.053 148.267 -2086.07 -139.171 -199.837 -92.1352 -2055.96 PRESSAVG: 14050 -1751.09 102.713 -164.08 102.713 -1712.98 -102.211 -164.08 -102.211 -1656.86 GPRESSAVG: 14050 -1740.46 99.4761 -164.259 88.9436 -1722.53 -87.4382 -159.901 -86.8065 -1659.6 Info: Initial time: 1 CPUs 0.0852872 s/step 0.49356 days/ns 2479.03 MB memory ENERGY: 14050 364.2749 1029.7133 657.6403 65.5714 -35032.4882 2338.0799 0.0000 0.0000 5498.5769 -25078.6313 264.2672 -30577.2082 -25053.6479 264.0030 -2002.4831 -1983.7995 114480.0000 -1706.9763 -1707.5288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14050 WRITING COORDINATES TO RESTART FILE AT STEP 14050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14100 -2140.93 -151.603 103.281 -151.603 -1962.37 164.396 103.281 164.396 -1497.66 GPRESSURE: 14100 -1950.05 -68.2894 87.4739 54.1503 -2011.87 320.107 131.206 -33.6164 -1565.45 PRESSAVG: 14100 -1908.33 107.784 -45.3929 107.784 -1668.25 29.4439 -45.3929 29.4439 -1703.81 GPRESSAVG: 14100 -1911.71 94.906 -60.3685 125.742 -1665.55 15.1843 -32.7487 19.1155 -1700.81 Info: Initial time: 1 CPUs 0.0839209 s/step 0.485653 days/ns 2479.03 MB memory ENERGY: 14100 387.6023 1039.8675 654.2461 57.5838 -35007.0101 2370.1204 0.0000 0.0000 5531.7143 -24965.8757 265.8598 -30497.5900 -24947.2996 265.1157 -1866.9896 -1842.4556 114480.0000 -1760.1310 -1759.3565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14100 WRITING COORDINATES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14100 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1129.24 LDB: ============== END OF LOAD BALANCING =============== 1129.24 LDB: =============== DONE WITH MIGRATION ================ 1129.24 PRESSURE: 14150 -1483.72 -74.6975 9.43798 -74.6975 -1584.42 30.0679 9.43798 30.0679 -1505.88 GPRESSURE: 14150 -1485.61 -265.714 28.257 -84.1863 -1673.72 213.386 -38.6985 143.82 -1350.52 PRESSAVG: 14150 -1557.49 87.2728 55.5153 87.2728 -1720.5 -12.9556 55.5153 -12.9556 -1701.88 GPRESSAVG: 14150 -1564.43 84.7406 66.0967 81.9074 -1713.01 -4.69173 24.924 -11.8261 -1701.93 Info: Initial time: 1 CPUs 0.081988 s/step 0.474467 days/ns 2479.03 MB memory ENERGY: 14150 368.0061 1043.8003 664.2170 67.8213 -34856.1029 2355.8980 0.0000 0.0000 5474.1890 -24882.1711 263.0951 -30356.3601 -24857.4597 266.3068 -1524.6751 -1503.2814 114480.0000 -1659.9555 -1659.7905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14150 WRITING COORDINATES TO RESTART FILE AT STEP 14150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14150 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1133.48 LDB: ============== END OF LOAD BALANCING =============== 1133.48 LDB: =============== DONE WITH MIGRATION ================ 1133.48 PRESSURE: 14200 -1558.22 -103.865 526.093 -103.865 -1653.89 -342.357 526.093 -342.357 -1616.73 GPRESSURE: 14200 -1647.43 -275.483 719.63 -206.498 -1573.74 -434.528 407.854 -241.222 -1541.16 PRESSAVG: 14200 -1448.53 161.131 146.398 161.131 -1530.7 15.2909 146.398 15.2909 -1781.65 GPRESSAVG: 14200 -1449.77 172.289 153.114 163.101 -1537.26 15.8915 158.515 18.3538 -1773.22 Info: Benchmark time: 1 CPUs 0.0881841 s/step 0.510324 days/ns 2479.03 MB memory ENERGY: 14200 376.9472 1001.0792 675.4785 65.0541 -34901.5431 2335.1430 0.0000 0.0000 5645.9390 -24801.9021 271.3496 -30447.8411 -24768.3508 268.0752 -1609.6149 -1587.4432 114480.0000 -1586.9608 -1586.7512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14200 WRITING COORDINATES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14250 -1431.39 -81.8633 172.653 -81.8633 -2045.33 433.974 172.653 433.974 -1962.8 GPRESSURE: 14250 -1550.83 44.2077 -53.2209 -202.628 -2000.84 318.256 -27.6312 138.994 -1839.44 PRESSAVG: 14250 -1431.08 -41.4768 38.5313 -41.4768 -1628.14 144.856 38.5313 144.856 -1351.49 GPRESSAVG: 14250 -1432.65 -46.4505 34.0394 -34.8867 -1618.49 131.369 47.8361 150.57 -1362.51 Info: Benchmark time: 1 CPUs 0.0815165 s/step 0.471739 days/ns 2479.03 MB memory ENERGY: 14250 401.3590 1032.2041 674.5560 65.1589 -34865.5812 2335.4485 0.0000 0.0000 5663.1828 -24693.6719 272.1783 -30356.8547 -24663.7868 270.4864 -1813.1731 -1797.0360 114480.0000 -1470.2379 -1471.2177 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14250 WRITING COORDINATES TO RESTART FILE AT STEP 14250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14300 -1791.58 -547.957 183.525 -547.957 -1925.78 207.465 183.525 207.465 -1236.26 GPRESSURE: 14300 -1844.91 -362.13 111.577 -617.441 -2002.3 326.367 163.08 260.703 -1001.19 PRESSAVG: 14300 -1519.91 47.3505 206.023 47.3505 -1649.8 173.642 206.023 173.642 -1343.78 GPRESSAVG: 14300 -1517.29 50.1377 199.478 37.3868 -1649.17 195.223 216.318 165.928 -1351.48 Info: Benchmark time: 1 CPUs 0.0850944 s/step 0.492444 days/ns 2479.03 MB memory ENERGY: 14300 394.4141 1026.3386 670.4387 63.0066 -34744.8804 2302.6740 0.0000 0.0000 5592.6928 -24695.3156 268.7905 -30288.0083 -24668.7503 270.3536 -1651.2083 -1616.1332 114480.0000 -1504.4968 -1505.9815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14300 WRITING COORDINATES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14350 -1515.87 223.875 302.871 223.875 -2122.06 -45.3094 302.871 -45.3094 -1704.3 GPRESSURE: 14350 -1395.24 253.327 158.493 328.668 -2016.23 -179.261 326.277 24.1229 -1864.18 PRESSAVG: 14350 -1682.48 -21.6897 -45.6832 -21.6897 -1685.93 -62.7213 -45.6832 -62.7213 -1481.65 GPRESSAVG: 14350 -1687.44 -33.1564 -14.3053 -2.12907 -1687.63 -77.5998 -66.5414 -63.295 -1474.01 Info: Benchmark time: 1 CPUs 0.0808091 s/step 0.467645 days/ns 2479.03 MB memory ENERGY: 14350 393.6517 993.5291 663.8676 58.2789 -34693.3946 2207.5080 0.0000 0.0000 5659.0128 -24717.5465 271.9779 -30376.5593 -24694.3412 269.0136 -1780.7427 -1758.5486 114480.0000 -1616.6865 -1616.3560 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14350 WRITING COORDINATES TO RESTART FILE AT STEP 14350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14400 -1200.49 454.602 -255.06 454.602 -1583.28 -1.48126 -255.06 -1.48126 -1071.03 GPRESSURE: 14400 -1081.74 263.292 -139.162 649.323 -1663.46 -144.188 -406.849 132.022 -1028.58 PRESSAVG: 14400 -1607.5 198.268 58.8198 198.268 -1558.41 -54.5674 58.8198 -54.5674 -1794.03 GPRESSAVG: 14400 -1605.32 196.287 25.3781 193.055 -1556.77 -57.1089 71.2638 -48.3205 -1795.97 Info: Benchmark time: 1 CPUs 0.082958 s/step 0.480081 days/ns 2479.03 MB memory ENERGY: 14400 395.7127 1048.0501 646.0991 62.5117 -34773.5783 2302.6893 0.0000 0.0000 5692.0555 -24626.4598 273.5660 -30318.5153 -24601.1555 272.1462 -1284.9322 -1257.9264 114480.0000 -1653.3126 -1652.6855 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14400 WRITING COORDINATES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14450 -1548.8 131.764 -59.0333 131.764 -1352.42 68.5383 -59.0333 68.5383 -1967.95 GPRESSURE: 14450 -1502.89 142.039 -207.923 -16.4148 -1360.5 202.174 55.9175 69.0567 -1944.58 PRESSAVG: 14450 -1438.12 85.5612 -221.217 85.5612 -1304.75 135.946 -221.217 135.946 -1418.26 GPRESSAVG: 14450 -1435.3 83.5688 -210.795 74.9154 -1307.16 147.38 -213.763 124.94 -1419.73 Info: Benchmark time: 1 CPUs 0.0905798 s/step 0.524189 days/ns 2479.03 MB memory ENERGY: 14450 394.4104 1041.6464 659.3006 71.5077 -34771.0981 2315.1017 0.0000 0.0000 5702.0979 -24587.0332 274.0486 -30289.1312 -24563.8517 273.7848 -1623.0567 -1602.6553 114480.0000 -1387.0451 -1387.3981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14450 WRITING COORDINATES TO RESTART FILE AT STEP 14450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14500 -1152.41 -234.996 245.131 -234.996 -2639.49 87.7263 245.131 87.7263 -1848.55 GPRESSURE: 14500 -1215.49 -402.221 3.96023 -90.013 -2565.87 89.287 480.691 277.972 -1813.2 PRESSAVG: 14500 -1407.14 -71.4902 72.8166 -71.4902 -1892.31 -42.1017 72.8166 -42.1017 -1771.81 GPRESSAVG: 14500 -1404.54 -53.0812 89.4393 -68.1285 -1890.52 -46.0874 48.5667 -24.9334 -1778.21 TIMING: 14500 CPU: 1161.46, 0.08544/step Wall: 1161.46, 0.08544/step, 0 hours remaining, 2479.031250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14500 379.9152 1039.4918 645.2500 65.9177 -34763.2801 2300.9561 0.0000 0.0000 5773.7961 -24557.9532 277.4945 -30331.7493 -24535.4426 273.8140 -1880.1500 -1864.8544 114480.0000 -1690.4216 -1691.0906 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14500 WRITING COORDINATES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 290 TCL: Writing to files with basename md.290. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 14500 WRITING COORDINATES TO OUTPUT FILE AT STEP 14500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 14500 TCL: Running for 500 steps PRESSURE: 14500 -1170.79 -236.433 234.47 -236.433 -2648.03 85.0429 234.47 85.0429 -1845.29 GPRESSURE: 14500 -1212.49 -401.787 4.83818 -89.5785 -2567.57 87.7322 481.569 276.417 -1814.54 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 14500 379.9152 1039.4918 645.2500 65.9177 -34763.2801 2300.9561 0.0000 0.0000 5773.0125 -24558.7367 277.4569 -30331.7493 -24535.8668 277.4569 -1888.0359 -1864.8655 114480.0000 -1888.0359 -1864.8655 PRESSURE: 14550 -1053.38 -309.946 2.06707 -309.946 -1565.24 -61.3215 2.06707 -61.3215 -1369.62 GPRESSURE: 14550 -1191.45 -323.579 -175.266 -371.608 -1406.45 -155.055 14.6481 -89.1768 -1306.88 PRESSAVG: 14550 -1274.14 -168.11 -9.54379 -168.11 -1612.34 -74.3391 -9.54379 -74.3391 -1423.24 GPRESSAVG: 14550 -1278.66 -174.78 -33.5008 -180.625 -1608.18 -85.3717 0.882581 -88.4439 -1420.76 Info: Initial time: 1 CPUs 0.0859713 s/step 0.497519 days/ns 2479.03 MB memory ENERGY: 14550 417.2425 1063.1927 655.5691 71.8900 -34679.4659 2331.7427 0.0000 0.0000 5788.7583 -24351.0708 278.2136 -30139.8290 -24329.8813 276.5833 -1329.4154 -1301.5927 114480.0000 -1436.5763 -1435.8678 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14550 WRITING COORDINATES TO RESTART FILE AT STEP 14550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14600 -1728.8 203.926 92.3976 203.926 -636.806 44.6971 92.3976 44.6971 -1039.6 GPRESSURE: 14600 -1648.51 233.348 102.335 271.044 -621.298 4.19091 331.643 39.9368 -1061.69 PRESSAVG: 14600 -1238.73 41.6354 -263.707 41.6354 -1402.86 -199.371 -263.707 -199.371 -1387.63 GPRESSAVG: 14600 -1236.61 31.9297 -272.093 49.5842 -1415.86 -189.086 -257.221 -205.274 -1380.54 Info: Initial time: 1 CPUs 0.0874058 s/step 0.505821 days/ns 2479.03 MB memory ENERGY: 14600 396.2693 1049.3394 664.6897 54.3115 -34553.9101 2301.1531 0.0000 0.0000 5871.7205 -24216.4265 282.2009 -30088.1471 -24191.7272 279.5038 -1135.0689 -1110.4984 114480.0000 -1343.0750 -1344.3372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14600 WRITING COORDINATES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14650 -1673.79 74.4085 66.5467 74.4085 -1769.47 125.433 66.5467 125.433 -1697.05 GPRESSURE: 14650 -1731.62 137.108 109.031 170.138 -1706.17 189.264 83.0624 208.092 -1625.85 PRESSAVG: 14650 -1704.85 21.4491 125.222 21.4491 -1688.97 -29.5648 125.222 -29.5648 -1758.24 GPRESSAVG: 14650 -1708.21 31.6968 135.082 30.1372 -1683.83 -37.0831 118.986 -21.4401 -1765.35 Info: Initial time: 1 CPUs 0.0873748 s/step 0.505641 days/ns 2479.51 MB memory ENERGY: 14650 372.6721 1069.2349 668.4978 63.2543 -34313.6331 2076.0062 0.0000 0.0000 5702.0314 -24361.9364 274.0454 -30063.9678 -24330.6489 277.2049 -1713.4343 -1687.8839 114480.0000 -1717.3550 -1719.1297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14650 WRITING COORDINATES TO RESTART FILE AT STEP 14650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14700 -1347.32 26.5915 -68.1563 26.5915 -1455.16 211.421 -68.1563 211.421 -1395.65 GPRESSURE: 14700 -1334.07 -106.049 -100.886 98.363 -1477.78 154.151 -72.1128 248.154 -1383.72 PRESSAVG: 14700 -1410.43 67.5003 31.1076 67.5003 -1441.04 90.8758 31.1076 90.8758 -1712.64 GPRESSAVG: 14700 -1401.14 56.0886 42.1749 63.6679 -1437.97 87.9548 35.6209 110.87 -1722.37 Info: Benchmark time: 1 CPUs 0.0890745 s/step 0.515477 days/ns 2479.51 MB memory ENERGY: 14700 400.1855 1094.8536 652.5263 71.4298 -34543.9917 2249.5659 0.0000 0.0000 5779.5983 -24295.8323 277.7734 -30075.4306 -24263.4853 276.9448 -1399.3766 -1398.5253 114480.0000 -1521.3675 -1520.4928 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14700 WRITING COORDINATES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14750 -1547.53 367.106 115.661 367.106 -1673.1 340.021 115.661 340.021 -1728.5 GPRESSURE: 14750 -1524.66 474.01 97.2226 188.826 -1673.49 222.493 153.297 231.698 -1702.96 PRESSAVG: 14750 -1330.91 8.85721 120.528 8.85721 -1625.14 163.224 120.528 163.224 -1356.28 GPRESSAVG: 14750 -1339.57 16.7598 103.517 22.2495 -1636.36 178.596 129.145 139.325 -1341.39 Info: Benchmark time: 1 CPUs 0.0940021 s/step 0.543994 days/ns 2479.51 MB memory ENERGY: 14750 381.8232 1055.5711 656.4665 64.3833 -34463.6765 2244.3808 0.0000 0.0000 5731.3404 -24329.7112 275.4541 -30061.0516 -24301.1186 278.3325 -1649.7112 -1633.7022 114480.0000 -1437.4446 -1439.1052 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14750 WRITING COORDINATES TO RESTART FILE AT STEP 14750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14800 -1976.76 -65.82 394.537 -65.82 -1211.82 184.982 394.537 184.982 -1850.5 GPRESSURE: 14800 -2069.38 -153.6 398.165 -35.6295 -1054.03 112.566 275.7 123.59 -1862.66 PRESSAVG: 14800 -1506.09 112.893 73.9557 112.893 -1704.87 52.6576 73.9557 52.6576 -1740.72 GPRESSAVG: 14800 -1493.65 119.58 80.582 96.3545 -1702.6 35.1893 66.0256 65.2172 -1753.36 Info: Benchmark time: 1 CPUs 0.0838903 s/step 0.485476 days/ns 2479.51 MB memory ENERGY: 14800 373.3592 1057.9315 660.8640 62.1109 -34328.2969 2197.8619 0.0000 0.0000 5848.5601 -24127.6093 281.0878 -29976.1694 -24104.4956 278.3203 -1679.6939 -1662.0213 114480.0000 -1650.5596 -1649.8698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14800 WRITING COORDINATES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14850 -1797.36 -336.269 263.789 -336.269 -1877.65 -231.329 263.789 -231.329 -2138.31 GPRESSURE: 14850 -1723.98 -324.104 394.761 -169.126 -1952.89 -64.4964 153.783 -396.471 -2077.91 PRESSAVG: 14850 -1730.19 90.1492 279.817 90.1492 -1506.16 -27.2179 279.817 -27.2179 -1616.38 GPRESSAVG: 14850 -1746.73 80.9855 274.068 105.283 -1494.48 -9.86647 268.938 -44.7072 -1610.11 Info: Benchmark time: 1 CPUs 0.0822929 s/step 0.476232 days/ns 2479.51 MB memory ENERGY: 14850 417.3016 1058.3740 640.6024 56.0611 -34331.4039 2209.8573 0.0000 0.0000 5828.1560 -24121.0513 280.1071 -29949.2074 -24099.0256 280.2531 -1937.7726 -1918.2602 114480.0000 -1617.5756 -1617.1071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14850 WRITING COORDINATES TO RESTART FILE AT STEP 14850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14900 -2180.53 209.146 226.13 209.146 -2226.57 287.891 226.13 287.891 -1531.18 GPRESSURE: 14900 -2120.95 35.1924 441.155 237.842 -2259.88 71.527 302.943 383.673 -1456.73 PRESSAVG: 14900 -1866.97 285.059 184.688 285.059 -1607.12 -14.2516 184.688 -14.2516 -1726.73 GPRESSAVG: 14900 -1857.31 300.242 207.336 282.237 -1621.27 -15.1887 194.505 -17.5672 -1723.48 Info: Benchmark time: 1 CPUs 0.0821348 s/step 0.475317 days/ns 2479.51 MB memory ENERGY: 14900 407.4738 1088.3732 663.2975 69.1981 -34109.6824 2015.3137 0.0000 0.0000 5867.1524 -23998.8736 281.9813 -29866.0260 -23969.5056 279.6358 -1979.4257 -1945.8520 114480.0000 -1733.6044 -1734.0212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14900 WRITING COORDINATES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 14950 -1839.77 279.428 96.4229 279.428 -1578.77 37.8191 96.4229 37.8191 -1966.22 GPRESSURE: 14950 -1902.78 382.532 139.629 304.006 -1539.15 -17.2027 103.119 -19.1944 -1918.52 PRESSAVG: 14950 -1856.43 12.5702 92.587 12.5702 -2179.7 -132.861 92.587 -132.861 -1718.2 GPRESSAVG: 14950 -1859.07 -7.38907 90.116 19.7253 -2177.51 -142.402 93.0305 -124.12 -1720.72 Info: Benchmark time: 1 CPUs 0.0838797 s/step 0.485415 days/ns 2479.51 MB memory ENERGY: 14950 431.0441 1053.3415 683.2988 77.3015 -34114.2836 2070.7267 0.0000 0.0000 5814.1541 -23984.4169 279.4342 -29798.5710 -23962.2758 280.8187 -1794.9189 -1786.8165 114480.0000 -1918.1097 -1919.1005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 14950 WRITING COORDINATES TO RESTART FILE AT STEP 14950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 14950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15000 -1424.53 297.938 -232.081 297.938 -1943.94 50.4174 -232.081 50.4174 -1392.71 GPRESSURE: 15000 -1372.31 251.776 -69.3109 359.351 -1868.86 99.3189 -310.573 -152.131 -1417.33 PRESSAVG: 15000 -1860.16 63.4423 -35.154 63.4423 -1644.32 25.4657 -35.154 25.4657 -1604.95 GPRESSAVG: 15000 -1865.69 74.3351 -37.9211 50.4253 -1634.16 34.4765 -44.1697 20.4962 -1612.64 TIMING: 15000 CPU: 1204.65, 0.0858744/step Wall: 1204.65, 0.0858744/step, 0 hours remaining, 2479.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 402.9801 1019.9095 660.5561 68.5381 -34048.2566 2055.3812 0.0000 0.0000 5920.0962 -23920.7954 284.5259 -29840.8916 -23883.4628 280.0699 -1587.0575 -1552.8349 114480.0000 -1703.1421 -1704.1623 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 300 TCL: Writing to files with basename md.300. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 15000 WRITING COORDINATES TO OUTPUT FILE AT STEP 15000 WRITING VELOCITIES TO OUTPUT FILE AT STEP 15000 TCL: Running for 500 steps PRESSURE: 15000 -1414.65 294.35 -235.775 294.35 -1940.32 48.5611 -235.775 48.5611 -1360.53 GPRESSURE: 15000 -1367.65 254.206 -70.0759 361.781 -1862.55 100.518 -311.339 -150.932 -1414.39 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15000 402.9801 1019.9095 660.5561 68.5381 -34048.2566 2055.3812 0.0000 0.0000 5919.2966 -23921.5950 284.4874 -29840.8916 -23895.9919 284.4874 -1571.8314 -1548.1961 114480.0000 -1571.8314 -1548.1961 PRESSURE: 15050 -1198.93 87.1621 261.029 87.1621 -1699.07 1.33727 261.029 1.33727 -1167.92 GPRESSURE: 15050 -1150.07 181.628 234.975 -7.10245 -1646.26 -163.08 275.884 6.79088 -1169.93 PRESSAVG: 15050 -1638.18 74.3736 -96.6753 74.3736 -1527.3 -15.0651 -96.6753 -15.0651 -1454.76 GPRESSAVG: 15050 -1629.68 83.519 -101.736 60.0808 -1537.92 -31.3596 -103.513 -7.98403 -1450.11 Info: Initial time: 1 CPUs 0.0863563 s/step 0.499747 days/ns 2479.51 MB memory ENERGY: 15050 411.0678 1030.5701 671.9968 64.0273 -34046.7008 2147.2202 0.0000 0.0000 6000.9260 -23720.8926 288.4106 -29721.8186 -23696.9265 285.6111 -1355.3077 -1322.0864 114480.0000 -1540.0779 -1539.2381 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15050 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15050 WRITING COORDINATES TO RESTART FILE AT STEP 15050 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15050 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15100 -1919.21 77.0092 172.609 77.0092 -1152.05 -112.329 172.609 -112.329 -1205 GPRESSURE: 15100 -1856.58 100.79 273.864 150.205 -1199.69 6.05273 210.012 -128.829 -1201.58 PRESSAVG: 15100 -1643.1 378.353 197.784 378.353 -1713.04 -134.186 197.784 -134.186 -1465.01 GPRESSAVG: 15100 -1645.08 372.879 208.432 398.609 -1715.37 -116.134 204.97 -148.679 -1458.04 Info: Initial time: 1 CPUs 0.0863039 s/step 0.499444 days/ns 2479.51 MB memory ENERGY: 15100 403.2368 1093.5111 665.9560 68.0302 -33841.0624 2036.1365 0.0000 0.0000 5986.2935 -23587.8983 287.7074 -29574.1918 -23569.4975 288.3636 -1425.4185 -1419.2835 114480.0000 -1607.0486 -1606.1615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15100 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15100 WRITING COORDINATES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15100 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15150 -1737.29 323.142 -83.1086 323.142 -2150.43 534.448 -83.1086 534.448 -2027.22 GPRESSURE: 15150 -1579.54 246.725 -95.9701 574.925 -2117.39 412.598 -245.639 412.216 -2142.55 PRESSAVG: 15150 -1475.1 13.2093 -18.2542 13.2093 -1802.67 -8.54236 -18.2542 -8.54236 -1183.92 GPRESSAVG: 15150 -1462.78 3.07812 -32.9644 5.23707 -1815.75 -26.8163 -8.4441 1.185 -1181.33 Info: Initial time: 1 CPUs 0.0903124 s/step 0.522641 days/ns 2479.51 MB memory ENERGY: 15150 408.1098 1116.1562 672.4673 65.8425 -33898.8716 2053.5650 0.0000 0.0000 6041.2994 -23541.4314 290.3510 -29582.7308 -23511.5753 289.2741 -1971.6451 -1946.4931 114480.0000 -1487.2311 -1486.6199 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15150 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15150 WRITING COORDINATES TO RESTART FILE AT STEP 15150 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15150 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15200 -1786.29 239.899 516.201 239.899 -1647.57 -362.992 516.201 -362.992 -1549.95 GPRESSURE: 15200 -1749.92 212.763 247.711 -70.0928 -1621.63 -123.007 499.574 -475.357 -1503.79 PRESSAVG: 15200 -1457.25 208.941 8.50258 208.941 -1304.31 -72.2784 8.50258 -72.2784 -1516.25 GPRESSAVG: 15200 -1463.78 208.834 1.08624 211.404 -1287.36 -55.0315 24.2048 -74.3992 -1524.25 Info: Benchmark time: 1 CPUs 0.0861706 s/step 0.498672 days/ns 2479.51 MB memory ENERGY: 15200 400.8729 1105.8329 676.1496 68.0461 -33884.8920 2120.0171 0.0000 0.0000 6070.1160 -23443.8574 291.7360 -29513.9734 -23415.9524 291.9938 -1661.2729 -1625.1135 114480.0000 -1425.9371 -1425.1318 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15200 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15200 WRITING COORDINATES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15200 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15250 -1667.61 -95.509 145.78 -95.509 -1838.52 216.741 145.78 216.741 -1642.61 GPRESSURE: 15250 -1609.33 -163.683 386.35 -210.177 -1831.26 43.8676 -57.4608 218.703 -1618.2 PRESSAVG: 15250 -1647.29 -57.0586 188.483 -57.0586 -1897.17 20.2045 188.483 20.2045 -1620.75 GPRESSAVG: 15250 -1650.59 -59.9584 191.234 -48.3401 -1908.22 30.2024 157.69 23.5396 -1608.99 Info: Benchmark time: 1 CPUs 0.0869957 s/step 0.503447 days/ns 2479.51 MB memory ENERGY: 15250 384.5831 1094.6185 689.9976 71.0899 -33690.6999 1898.4722 0.0000 0.0000 6161.8701 -23390.0685 296.1458 -29551.9386 -23362.8268 292.2514 -1716.2498 -1686.2617 114480.0000 -1721.7378 -1722.6002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15250 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15250 WRITING COORDINATES TO RESTART FILE AT STEP 15250 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15250 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15300 -1189.07 -109.471 183.993 -109.471 -1140.5 161.638 183.993 161.638 -1609.83 GPRESSURE: 15300 -1041.31 121.204 248.583 -280.452 -1172.92 -151.236 93.6282 448.694 -1627.56 PRESSAVG: 15300 -1564.66 -73.6581 -117.682 -73.6581 -1517.33 -3.70279 -117.682 -3.70279 -1340.35 GPRESSAVG: 15300 -1560.3 -56.1655 -104.473 -82.8123 -1513.43 -27.4783 -121.009 -1.06725 -1346.25 Info: Benchmark time: 1 CPUs 0.0886385 s/step 0.512955 days/ns 2479.51 MB memory ENERGY: 15300 412.7376 1064.5250 674.2737 86.3002 -33678.6115 2026.9607 0.0000 0.0000 6058.0826 -23355.7317 291.1576 -29413.8143 -23328.3448 292.0163 -1313.1334 -1280.5981 114480.0000 -1474.1117 -1473.3294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15300 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15300 WRITING COORDINATES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15300 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15350 -1181.53 374.914 122.598 374.914 -760.323 -314.873 122.598 -314.873 -1938.57 GPRESSURE: 15350 -1188.26 294.219 50.3047 454.134 -772.176 -145.805 260.417 -315.878 -1857.65 PRESSAVG: 15350 -1562.93 23.8748 138.061 23.8748 -1223.1 -184.092 138.061 -184.092 -1726.68 GPRESSAVG: 15350 -1569.2 25.7128 121.376 19.204 -1227.44 -183.678 145.045 -177.31 -1722.85 Info: Benchmark time: 1 CPUs 0.0850193 s/step 0.49201 days/ns 2479.51 MB memory ENERGY: 15350 420.5277 1123.9031 664.5135 69.3567 -33682.4455 1994.7640 0.0000 0.0000 6132.3854 -23276.9952 294.7287 -29409.3806 -23254.7675 293.0422 -1293.4732 -1272.6950 114480.0000 -1504.2388 -1506.4953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15350 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15350 WRITING COORDINATES TO RESTART FILE AT STEP 15350 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15350 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15400 -1240.11 -176.439 71.7776 -176.439 -2333.4 416.056 71.7776 416.056 -1872.43 GPRESSURE: 15400 -1254.21 -66.8758 185.768 -104.094 -2223.02 346.279 87.7869 376.107 -1889.22 PRESSAVG: 15400 -1414.08 59.2902 81.7318 59.2902 -1299.85 28.8393 81.7318 28.8393 -1410.54 GPRESSAVG: 15400 -1406.06 46.6379 75.1369 70.5994 -1290.71 50.2228 92.0484 21.4175 -1423.48 Info: Benchmark time: 1 CPUs 0.0828169 s/step 0.479264 days/ns 2479.51 MB memory ENERGY: 15400 416.0918 1141.5639 662.0692 62.6468 -33656.0237 2028.8301 0.0000 0.0000 6164.9405 -23179.8814 296.2933 -29344.8219 -23151.7795 296.9380 -1815.3116 -1788.8187 114480.0000 -1374.8265 -1373.4158 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15400 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15400 WRITING COORDINATES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15400 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15450 -1136.52 526.796 83.3482 526.796 -1001.97 -310.306 83.3482 -310.306 -1161.46 GPRESSURE: 15450 -1265.03 334.53 -179.428 636.121 -734.073 -143.742 127.784 -77.6612 -1245.8 PRESSAVG: 15450 -1095.45 243.337 85.2629 243.337 -1396.02 32.1317 85.2629 32.1317 -1237.05 GPRESSAVG: 15450 -1103.86 242.716 77.7741 239.175 -1404.4 21.9791 77.5195 27.5143 -1220.88 Info: Benchmark time: 1 CPUs 0.0861919 s/step 0.498796 days/ns 2479.51 MB memory ENERGY: 15450 374.2804 1121.0928 667.9027 64.4207 -33703.9314 2070.2648 0.0000 0.0000 6143.5386 -23262.4313 295.2647 -29405.9699 -23239.7742 296.9020 -1099.9852 -1081.6331 114480.0000 -1242.8425 -1243.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15450 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15450 WRITING COORDINATES TO RESTART FILE AT STEP 15450 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15450 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15500 -1892.1 698.757 253.787 698.757 -1334.38 -187.622 253.787 -187.622 -2007.89 GPRESSURE: 15500 -1911.24 849.96 141.381 526.543 -1351.48 -162.876 172.996 -201.818 -1910.07 PRESSAVG: 15500 -1380 316.556 39.5094 316.556 -1415.16 -191.337 39.5094 -191.337 -1297.99 GPRESSAVG: 15500 -1377.36 316.286 48.116 317.42 -1407.7 -196.939 22.4694 -180.055 -1310.52 TIMING: 15500 CPU: 1248.03, 0.0863524/step Wall: 1248.03, 0.0863524/step, 0 hours remaining, 2479.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15500 419.7408 1125.2579 679.7841 58.7508 -33589.2311 1985.6310 0.0000 0.0000 6144.8238 -23175.2428 295.3265 -29320.0666 -23144.2193 293.4722 -1744.7910 -1724.2622 114480.0000 -1364.3829 -1365.1940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15500 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15500 WRITING COORDINATES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15500 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevinTemp to 310 TCL: Writing to files with basename md.310. WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 15500 WRITING COORDINATES TO OUTPUT FILE AT STEP 15500 WRITING VELOCITIES TO OUTPUT FILE AT STEP 15500 TCL: Running for 500 steps PRESSURE: 15500 -1879.26 683.412 248.32 683.412 -1359.11 -174.007 248.32 -174.007 -2008.61 GPRESSURE: 15500 -1910.36 851.828 141.061 528.41 -1351.28 -158.718 172.675 -197.661 -1905.18 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 15500 419.7408 1125.2579 679.7841 58.7508 -33589.2311 1985.6310 0.0000 0.0000 6143.9737 -23176.0928 295.2856 -29320.0666 -23149.8862 295.2856 -1748.9921 -1722.2710 114480.0000 -1748.9921 -1722.2710 PRESSURE: 15550 -1485.91 -87.0065 429.235 -87.0065 -1121.44 -450.677 429.235 -450.677 -1193.62 GPRESSURE: 15550 -1416.08 -71.0503 346.89 -262.735 -1164.52 -468.542 510.06 -368.903 -1149.24 PRESSAVG: 15550 -1901.87 -83.1378 95.927 -83.1378 -1372.04 7.73903 95.927 7.73903 -1546.3 GPRESSAVG: 15550 -1898.27 -81.1976 83.0164 -89.9391 -1382.79 4.01125 122.495 12.3329 -1541.78 Info: Initial time: 1 CPUs 0.0836599 s/step 0.484143 days/ns 2479.51 MB memory ENERGY: 15550 432.9442 1105.0949 683.8263 73.3929 -33672.5560 2111.5282 0.0000 0.0000 6116.3919 -23149.3776 293.9600 -29265.7695 -23121.8834 297.6276 -1266.9912 -1243.2798 114480.0000 -1606.7384 -1607.6134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15550 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15550 WRITING COORDINATES TO RESTART FILE AT STEP 15550 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15550 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15600 -1689.72 -40.5731 301.305 -40.5731 -1004.45 -437.154 301.305 -437.154 -1670.54 GPRESSURE: 15600 -1542.38 -128.478 175.222 -17.3065 -983.603 -373.108 311.778 -478.001 -1751.5 PRESSAVG: 15600 -1197.66 37.2896 62.1022 37.2896 -1330.06 -201.162 62.1022 -201.162 -1161.62 GPRESSAVG: 15600 -1193.81 21.3036 71.5299 46.6529 -1332.18 -182.824 55.1334 -231.066 -1165.01 Info: Initial time: 1 CPUs 0.0841644 s/step 0.487062 days/ns 2479.51 MB memory ENERGY: 15600 429.1100 1127.3554 671.8315 68.0255 -33586.4652 2029.8162 0.0000 0.0000 6201.5713 -23058.7553 298.0538 -29260.3266 -23035.7917 299.0274 -1454.9032 -1425.8281 114480.0000 -1229.7793 -1230.3311 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15600 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15600 WRITING COORDINATES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15600 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15650 -1165.19 -155.128 -102.513 -155.128 -1426.97 -9.87687 -102.513 -9.87687 -1834.9 GPRESSURE: 15650 -1231.51 -116.666 -1.71413 0.122478 -1417.96 14.5791 8.89511 68.194 -1724.78 PRESSAVG: 15650 -1556.04 -71.9681 28.6068 -71.9681 -1315.81 -65.6422 28.6068 -65.6422 -1506.73 GPRESSAVG: 15650 -1554.31 -65.0443 34.2062 -73.4313 -1310.21 -80.5187 34.3678 -53.9612 -1515.43 Info: Initial time: 1 CPUs 0.0827553 s/step 0.478908 days/ns 2479.51 MB memory ENERGY: 15650 417.3995 1141.0298 682.6873 68.1598 -33518.6524 1965.0489 0.0000 0.0000 6239.1996 -23005.1276 299.8623 -29244.3271 -22974.7234 300.8759 -1475.6866 -1458.0834 114480.0000 -1459.5235 -1459.9819 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15650 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15650 WRITING COORDINATES TO RESTART FILE AT STEP 15650 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15650 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15700 -1104.63 189.24 -122.537 189.24 -840.099 -195.095 -122.537 -195.095 -1348.47 GPRESSURE: 15700 -934.435 157.661 -251.228 190.663 -874.342 -213.606 80.3607 -257.49 -1421.1 PRESSAVG: 15700 -1211.11 111.744 270.862 111.744 -1168.37 -124.294 270.862 -124.294 -1385.37 GPRESSAVG: 15700 -1211.04 115.29 276.514 116.181 -1179.36 -132.981 250.597 -113.22 -1375.8 Info: Benchmark time: 1 CPUs 0.0835834 s/step 0.4837 days/ns 2479.51 MB memory ENERGY: 15700 408.6184 1096.4939 681.1992 56.3639 -33678.7685 2138.0069 0.0000 0.0000 6387.0756 -22911.0104 306.9694 -29298.0860 -22884.7529 302.1931 -1097.7316 -1076.6249 114480.0000 -1254.9504 -1255.4016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15700 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15700 WRITING COORDINATES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15700 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15750 -1297.86 228.188 473.33 228.188 -1390.31 -151.269 473.33 -151.269 -1863.92 GPRESSURE: 15750 -1070.93 120.458 354.801 276.2 -1264.37 -207.683 375.456 -217.82 -2099.88 PRESSAVG: 15750 -1109.02 171.872 134.639 171.872 -865.7 -114.126 134.639 -114.126 -1493.3 GPRESSAVG: 15750 -1106.52 166.818 124.96 148.4 -860.668 -108.421 132.42 -131.396 -1498.28 Info: Benchmark time: 1 CPUs 0.0810327 s/step 0.468939 days/ns 2479.51 MB memory ENERGY: 15750 403.1418 1145.0879 699.8241 68.4741 -33400.7027 1971.3699 0.0000 0.0000 6263.3971 -22849.4078 301.0252 -29112.8048 -22818.7220 303.7074 -1517.3622 -1478.3932 114480.0000 -1156.0092 -1155.1559 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15750 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15750 WRITING COORDINATES TO RESTART FILE AT STEP 15750 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15750 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15800 -1934.11 443.357 172.422 443.357 -1194.74 101.198 172.422 101.198 -1540.41 GPRESSURE: 15800 -1991.06 475.044 281.531 401.349 -1062.96 109.47 145.089 139.204 -1521.59 PRESSAVG: 15800 -1547.42 -27.1182 234.178 -27.1182 -1327.31 -73.6802 234.178 -73.6802 -1237.72 GPRESSAVG: 15800 -1546.05 -12.6465 232.836 -15.1005 -1320.16 -70.6541 256.162 -68.8373 -1246.15 Info: Benchmark time: 1 CPUs 0.083845 s/step 0.485214 days/ns 2479.51 MB memory ENERGY: 15800 423.5109 1141.8803 674.9427 74.6998 -33397.8276 1959.2939 0.0000 0.0000 6260.5896 -22862.9104 300.8903 -29123.4999 -22842.4337 301.9052 -1556.4188 -1525.2017 114480.0000 -1370.8187 -1370.7873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15800 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15800 WRITING COORDINATES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15800 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15850 -1646.97 145.124 -72.4212 145.124 -1543.79 -368.07 -72.4212 -368.07 -1550.51 GPRESSURE: 15850 -1732.63 -12.4044 -169.783 -38.0351 -1531.13 -405.762 33.1815 -287.703 -1414.21 PRESSAVG: 15850 -1678.54 78.5494 -41.5841 78.5494 -1345.24 -196.781 -41.5841 -196.781 -1340.97 GPRESSAVG: 15850 -1691.45 69.1792 -38.3712 73.363 -1341.31 -211.151 -38.1047 -183.898 -1335.77 Info: Benchmark time: 1 CPUs 0.0871124 s/step 0.504123 days/ns 2479.51 MB memory ENERGY: 15850 408.6119 1100.5850 675.3808 68.3656 -33212.5753 1819.2182 0.0000 0.0000 6344.1382 -22796.2756 304.9057 -29140.4139 -22769.5796 302.4322 -1580.4219 -1559.3215 114480.0000 -1454.9156 -1456.1742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15850 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15850 WRITING COORDINATES TO RESTART FILE AT STEP 15850 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15850 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15900 -978.328 125.295 100.49 125.295 -1129.8 194.473 100.49 194.473 -1613.13 GPRESSURE: 15900 -1008.89 -89.095 174.514 223.383 -1056.94 23.9766 187.959 201.763 -1579.17 PRESSAVG: 15900 -1747.56 153.101 47.0807 153.101 -1543.11 -46.81 47.0807 -46.81 -1799.39 GPRESSAVG: 15900 -1736.84 154.15 49.3013 165.228 -1544.69 -27.9937 41.1801 -50.1902 -1805.94 Info: Benchmark time: 1 CPUs 0.0860008 s/step 0.49769 days/ns 2479.51 MB memory ENERGY: 15900 409.8560 1139.7509 673.8291 77.6077 -33307.4820 1957.9390 0.0000 0.0000 6261.2615 -22787.2378 300.9226 -29048.4993 -22765.7922 300.9862 -1240.4170 -1214.9987 114480.0000 -1696.6851 -1695.8226 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15900 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15900 WRITING COORDINATES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15900 FINISHED WRITING RESTART VELOCITIES PRESSURE: 15950 -976.582 92.0386 100.403 92.0386 -1366.72 -146.608 100.403 -146.608 -1299.64 GPRESSURE: 15950 -912.154 -29.849 76.9943 57.0731 -1356.58 -117.552 94.708 23.5967 -1313.98 PRESSAVG: 15950 -1116.14 157.309 142.079 157.309 -1109.78 -166.453 142.079 -166.453 -1201.85 GPRESSAVG: 15950 -1110.4 154.4 156.399 161.704 -1120.47 -182.309 130.143 -157.628 -1192.38 Info: Benchmark time: 1 CPUs 0.0944507 s/step 0.54659 days/ns 2479.51 MB memory ENERGY: 15950 411.9122 1115.1931 677.1470 78.2867 -33314.9295 1894.7639 0.0000 0.0000 6362.6811 -22774.9455 305.7969 -29137.6266 -22752.5101 304.6472 -1214.3140 -1194.2365 114480.0000 -1142.5917 -1141.0824 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15950 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 15950 WRITING COORDINATES TO RESTART FILE AT STEP 15950 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 15950 FINISHED WRITING RESTART VELOCITIES PRESSURE: 16000 -704.949 122.034 154.758 122.034 -1121.85 81.8252 154.758 81.8252 -915.423 GPRESSURE: 16000 -780.265 24.4314 -123.855 177.636 -1234.02 9.5648 167.808 200.438 -627.373 PRESSAVG: 16000 -1617.69 13.6807 -16.7105 13.6807 -1274.82 -49.202 -16.7105 -49.202 -1406.56 GPRESSAVG: 16000 -1626.62 16.2302 -45.5033 14.1563 -1269.87 -37.9534 -18.8067 -68.0467 -1404.24 TIMING: 16000 CPU: 1290.88, 0.0853113/step Wall: 1290.88, 0.0853113/step, 0 hours remaining, 2479.511719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 16000 386.4965 1128.8116 669.8189 73.8734 -33303.6172 1881.8433 0.0000 0.0000 6420.4385 -22742.3349 308.5728 -29162.7734 -22712.4358 302.7104 -914.0728 -880.5544 114480.0000 -1433.0232 -1433.5740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE lysozyme_wb_heat.dcd AT STEP 16000 WRITING COORDINATES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 16000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 16000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 16000 CLOSING COORDINATE DCD FILE lysozyme_wb_heat.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 16000 ==================================================== WallClock: 1291.245483 CPUTime: 1291.245483 Memory: 2472.519531 MB Program finished after 1291.250828 seconds.