Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 1 threads Charm++> Using recursive bisection (scheme 3) for topology aware partitions Converse/Charm++ Commit ID: v6.7.0-0-g46f867c-namd-charm-6.7.0-build-2015-Dec-21-45876 Warning> Randomization of stack pointer is turned on in kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try run with '+isomalloc_sync'. CharmLB> Load balancer assumes all CPUs are same. Charm++> Running on 1 unique compute nodes (48-way SMP). Charm++> cpu topology info is gathered in 0.003 seconds. Info: Built with CUDA version 6000 Did not find +devices i,j,k,... argument, using all Pe 0 physical rank 0 binding to CUDA device 0 on glasgow.ks.uiuc.edu: 'GeForce GTX 980' Mem: 4095MB Rev: 5.2 Info: NAMD 2.11 for Linux-x86_64-multicore-CUDA 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 60700 for multicore-linux64-iccstatic Info: Built Mon Dec 21 10:47:12 CST 2015 by jim on despina.ks.uiuc.edu Info: 1 NAMD 2.11 Linux-x86_64-multicore-CUDA 1 glasgow.ks.uiuc.edu trudack Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 1.22474 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 8.8125 MB of memory in use based on /proc/self/stat Info: Configuration file is Annealing.conf Info: Working in the current directory /Scr/scr-test-trudack/A-modul/1qhj/new_vacuum_0929/1qhj_vacuum/run TCL: Suspending until startup complete. Warning: The following variables were set in the Warning: configuration file but will be ignored: Warning: LangevinPistonTarget (LangevinPiston) Warning: LangevinPistonPeriod (LangevinPiston) Warning: LangevinPistonDecay (LangevinPiston) Warning: LangevinPistonTemp (LangevinPiston) Warning: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE Minimization.restart.vel Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 80 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME Annealing.dcd Info: DCD FREQUENCY 1000 Info: DCD FIRST STEP 1000 Info: XST FILENAME Annealing.xst Info: XST FREQUENCY 1000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Annealing Info: RESTART FILENAME Annealing.restart Info: RESTART FREQUENCY 1000 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 15 Info: SWITCHING OFF 16 Info: PAIRLIST DISTANCE 18 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 20.5 Info: ENERGY OUTPUT STEPS 40 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 40 Info: PRESSURE OUTPUT STEPS 40 Info: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 60 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS 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 1475167439 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB 1qhj_vacuum_QwikMD.pdb Info: STRUCTURE FILE 1qhj_vacuum_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES Minimization.restart.coor Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SKIPPING rtf SECTION IN STREAM FILE Info: SUMMARY OF PARAMETERS: Info: 942 BONDS Info: 2731 ANGLES Info: 6593 DIHEDRAL Info: 211 IMPROPER Info: 6 CROSSTERM Info: 357 VDW Info: 6 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Warning: VDW TYPE NAME CR15 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR14 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR13 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR12 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR11 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR10 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR9 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR8 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR7 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR6 MATCHES PARAMETER TYPE NAME CR* Warning: VDW TYPE NAME CR5 MATCHES PARAMETER TYPE NAME CR* Info: TIME FOR READING PSF FILE: 0.478996 Info: TIME FOR READING PDB FILE: 0.00445795 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 3663 ATOMS Info: 3703 BONDS Info: 6693 ANGLES Info: 9759 DIHEDRALS Info: 523 IMPROPERS Info: 225 CROSSTERMS Info: 0 EXCLUSIONS Info: 913 CONSTRAINTS Info: 1877 RIGID BONDS Info: 9112 DEGREES OF FREEDOM Info: 1795 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 1795 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 25404.3 amu Info: TOTAL CHARGE = -0.999998 e Info: ***************************** Info: Reading from binary file Minimization.restart.coor Info: Info: Entering startup at 2.07689 s, 14.0352 MB of memory in use Info: Startup phase 0 took 5.50747e-05 s, 14.0547 MB of memory in use Info: ADDED 19971 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00318193 s, 15.1797 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 833 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.69737e-21 AT 15.998 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.15678e-16 AT 15.998 Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 8.47033e-22 AT 15.998 Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.14081e-16 AT 15.998 Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000290362 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.93038e-32 AT 15.8094 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 5.2087e-16 AT 15.8725 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0167626 AT 14.9979 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 2.38299e-26 AT 15.998 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.97241e-18 AT 15.998 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.0678971 AT 14.9979 Info: Updated CUDA LJ table with 357 x 357 elements. Info: Updated CUDA force table with 4096 elements. Info: Startup phase 2 took 0.310816 s, 97.8867 MB of memory in use Info: Startup phase 3 took 0.000200033 s, 97.8867 MB of memory in use Info: Startup phase 4 took 0.000168085 s, 97.918 MB of memory in use Info: Startup phase 5 took 0.000100851 s, 97.918 MB of memory in use Info: PATCH GRID IS 2 BY 2 BY 3 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: Reading from binary file Minimization.restart.vel Info: REMOVING COM VELOCITY 0 0 0 Info: LARGEST PATCH (6) HAS 490 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 0.00536704 s, 98.0156 MB of memory in use Info: Startup phase 7 took 9.98974e-05 s, 98.0156 MB of memory in use Info: Startup phase 8 took 7.00951e-05 s, 98.0195 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 9.70364e-05 s, 98.0469 MB of memory in use Info: CREATING 153 COMPUTE OBJECTS CUDA device 0 supports concurrent kernels. Info: Found 308 unique exclusion lists needing 1048 bytes Pe 0 hosts 0 local and 12 remote patches for pe 0 Info: Startup phase 10 took 0.00374603 s, 98.2148 MB of memory in use Info: Startup phase 11 took 0.000110865 s, 98.2148 MB of memory in use Info: Startup phase 12 took 0.000173092 s, 98.293 MB of memory in use Info: Finished startup at 2.40108 s, 98.293 MB of memory in use TCL: Running for 600 steps Pe 0 has 0 local and 12 remote patches and 0 local and 62 remote computes. PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 121.2832 477.9152 1682.1811 9.1468 -18.6992 -1294.0590 44.8527 0.0000 0.0000 1022.6209 0.0000 1022.6209 1022.6213 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 2.51019 LDB: ============== END OF LOAD BALANCING =============== 2.51023 LDB: =============== DONE WITH MIGRATION ================ 2.5103 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 PRESSAVG: 40 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40 CPU: 0.197632, 0.00455378/step Wall: 0.197631, 0.00455378/step, 0.000708365 hours remaining, 106.203125 MB of memory in use. ENERGY: 40 126.6071 486.3110 1685.7854 10.3172 -18.7748 -1290.4377 45.2952 0.0000 25.6994 1070.8027 2.8386 1045.1033 1070.5670 1.5643 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 PRESSAVG: 80 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80 CPU: 0.356872, 0.003981/step Wall: 0.356871, 0.003981/step, 0.000575033 hours remaining, 106.230469 MB of memory in use. ENERGY: 80 132.3240 501.3426 1687.0856 11.0468 -18.8063 -1292.0331 46.8449 0.0000 48.1856 1115.9900 5.3222 1067.8045 1115.9117 4.0657 LDB: ============= START OF LOAD BALANCING ============== 2.83135 LDB: ============== END OF LOAD BALANCING =============== 2.83137 LDB: =============== DONE WITH MIGRATION ================ 2.83145 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 1 CPUs 0.00420858 s/step 0.0243552 days/ns 106.238 MB memory LDB: ============= START OF LOAD BALANCING ============== 2.91091 LDB: ============== END OF LOAD BALANCING =============== 2.91092 LDB: =============== DONE WITH MIGRATION ================ 2.91097 PRESSURE: 120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120 0 0 0 0 0 0 0 0 0 PRESSAVG: 120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120 CPU: 0.516166, 0.00398235/step Wall: 0.516165, 0.00398235/step, 0.00053098 hours remaining, 106.238281 MB of memory in use. ENERGY: 120 136.2512 510.2429 1693.2217 11.3676 -19.0576 -1289.5178 49.2136 0.0000 69.1168 1160.8382 7.6341 1091.7214 1161.1375 6.4986 PRESSURE: 160 0 0 0 0 0 0 0 0 0 GPRESSURE: 160 0 0 0 0 0 0 0 0 0 PRESSAVG: 160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 160 CPU: 0.675242, 0.0039769/step Wall: 0.675241, 0.0039769/step, 0.000486065 hours remaining, 106.265625 MB of memory in use. ENERGY: 160 141.4754 517.8902 1694.2560 12.1964 -19.0466 -1287.7355 50.9728 0.0000 91.8232 1201.8318 10.1421 1110.0087 1202.3135 8.8528 LDB: ============= START OF LOAD BALANCING ============== 3.22925 LDB: ============== END OF LOAD BALANCING =============== 3.22926 LDB: =============== DONE WITH MIGRATION ================ 3.22933 PRESSURE: 200 0 0 0 0 0 0 0 0 0 GPRESSURE: 200 0 0 0 0 0 0 0 0 0 PRESSAVG: 200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 1 CPUs 0.00397726 s/step 0.0230165 days/ns 106.309 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 200 CPU: 0.834569, 0.00398318/step Wall: 0.834568, 0.00398318/step, 0.000442575 hours remaining, 106.308594 MB of memory in use. ENERGY: 200 142.7911 529.4272 1698.4944 13.7462 -19.1906 -1284.3710 51.7006 0.0000 110.2962 1242.8942 12.1825 1132.5980 1243.4785 11.0946 PRESSURE: 240 0 0 0 0 0 0 0 0 0 GPRESSURE: 240 0 0 0 0 0 0 0 0 0 PRESSAVG: 240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 240 CPU: 0.994673, 0.0040026/step Wall: 0.994672, 0.0040026/step, 0.00040026 hours remaining, 106.347656 MB of memory in use. ENERGY: 240 152.1769 535.6271 1698.8270 12.7187 -19.3489 -1281.6236 52.4209 0.0000 127.5769 1278.3750 14.0912 1150.7981 1279.2340 13.1195 PRESSURE: 280 0 0 0 0 0 0 0 0 0 GPRESSURE: 280 0 0 0 0 0 0 0 0 0 PRESSAVG: 280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 280 CPU: 1.15397, 0.0039824/step Wall: 1.15397, 0.0039824/step, 0.000353991 hours remaining, 106.347656 MB of memory in use. ENERGY: 280 151.9092 534.4659 1703.3682 15.1379 -19.0688 -1271.8460 53.0400 0.0000 144.8625 1311.8689 16.0005 1167.0064 1312.7655 15.1835 LDB: ============= START OF LOAD BALANCING ============== 3.62834 LDB: ============== END OF LOAD BALANCING =============== 3.62835 LDB: =============== DONE WITH MIGRATION ================ 3.62843 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Initial time: 1 CPUs 0.00398881 s/step 0.0230834 days/ns 106.348 MB memory PRESSURE: 320 0 0 0 0 0 0 0 0 0 GPRESSURE: 320 0 0 0 0 0 0 0 0 0 PRESSAVG: 320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 320 CPU: 1.31313, 0.00397912/step Wall: 1.31313, 0.00397912/step, 0.000309487 hours remaining, 106.347656 MB of memory in use. ENERGY: 320 153.9992 557.2069 1705.0791 16.7283 -18.8753 -1281.4344 53.5506 0.0000 163.1355 1349.3898 18.0188 1186.2543 1350.4918 17.1314 PRESSURE: 360 0 0 0 0 0 0 0 0 0 GPRESSURE: 360 0 0 0 0 0 0 0 0 0 PRESSAVG: 360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 360 CPU: 1.47221, 0.003977/step Wall: 1.47221, 0.003977/step, 0.000265133 hours remaining, 106.355469 MB of memory in use. ENERGY: 360 163.2045 557.0498 1716.4948 16.6928 -18.7492 -1282.9786 55.4267 0.0000 177.2276 1384.3686 19.5753 1207.1410 1385.8091 19.0690 LDB: ============= START OF LOAD BALANCING ============== 4.0265 LDB: ============== END OF LOAD BALANCING =============== 4.02652 LDB: =============== DONE WITH MIGRATION ================ 4.02658 PRESSURE: 400 0 0 0 0 0 0 0 0 0 GPRESSURE: 400 0 0 0 0 0 0 0 0 0 PRESSAVG: 400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00398038 s/step 0.0230346 days/ns 106.355 MB memory TIMING: 400 CPU: 1.6318, 0.0039897/step Wall: 1.6318, 0.0039897/step, 0.00022165 hours remaining, 106.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 400 163.0983 561.3902 1713.4777 15.3167 -19.0131 -1273.6695 56.5683 0.0000 197.8416 1415.0101 21.8522 1217.1685 1416.4534 20.9248 PRESSURE: 440 0 0 0 0 0 0 0 0 0 GPRESSURE: 440 0 0 0 0 0 0 0 0 0 PRESSAVG: 440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 440 0 0 0 0 0 0 0 0 0 TIMING: 440 CPU: 1.79038, 0.0039645/step Wall: 1.79038, 0.0039645/step, 0.0001762 hours remaining, 106.355469 MB of memory in use. ENERGY: 440 168.2429 569.0976 1706.8678 17.3487 -19.0174 -1262.6220 56.7086 0.0000 209.6713 1446.2975 23.1588 1236.6262 1448.4158 22.3930 PRESSURE: 480 0 0 0 0 0 0 0 0 0 GPRESSURE: 480 0 0 0 0 0 0 0 0 0 PRESSAVG: 480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 480 0 0 0 0 0 0 0 0 0 TIMING: 480 CPU: 1.94871, 0.0039582/step Wall: 1.94871, 0.0039582/step, 0.00013194 hours remaining, 106.355469 MB of memory in use. ENERGY: 480 177.2071 573.1461 1718.6022 16.6961 -18.9840 -1275.3479 57.4894 0.0000 223.0822 1471.8912 24.6400 1248.8090 1473.8531 23.8404 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00397077 s/step 0.022979 days/ns 106.355 MB memory PRESSURE: 520 0 0 0 0 0 0 0 0 0 GPRESSURE: 520 0 0 0 0 0 0 0 0 0 PRESSAVG: 520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 520 0 0 0 0 0 0 0 0 0 TIMING: 520 CPU: 2.10803, 0.00398303/step Wall: 2.10803, 0.00398303/step, 8.85117e-05 hours remaining, 106.355469 MB of memory in use. ENERGY: 520 170.6095 570.5264 1726.4289 18.7248 -18.7702 -1269.3506 58.9056 0.0000 239.9365 1497.0109 26.5017 1257.0743 1499.1407 25.3968 PRESSURE: 560 0 0 0 0 0 0 0 0 0 GPRESSURE: 560 0 0 0 0 0 0 0 0 0 PRESSAVG: 560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 560 0 0 0 0 0 0 0 0 0 TIMING: 560 CPU: 2.26621, 0.00395437/step Wall: 2.26621, 0.00395437/step, 4.39375e-05 hours remaining, 106.363281 MB of memory in use. ENERGY: 560 173.1553 587.6768 1732.7642 18.9845 -19.0169 -1275.8820 61.3298 0.0000 246.0009 1525.0125 27.1715 1279.0117 1526.7856 27.0542 PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 PRESSAVG: 600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00395261 s/step 0.0228739 days/ns 106.395 MB memory TIMING: 600 CPU: 2.42424, 0.00395077/step Wall: 2.42424, 0.00395077/step, 0 hours remaining, 106.394531 MB of memory in use. ENERGY: 600 169.3141 601.2384 1723.5267 19.1914 -18.6019 -1273.7629 64.3157 0.0000 256.3924 1541.6140 28.3193 1285.2216 1544.0480 28.1527 TCL: Setting parameter langevintemp to 60 TCL: Running for 600 steps PRESSURE: 600 0 0 0 0 0 0 0 0 0 GPRESSURE: 600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 600 169.3141 601.2384 1723.5267 19.1914 -18.6019 -1273.7629 64.3157 0.0000 256.3838 1541.6054 28.3183 1285.2216 1543.8296 28.3183 PRESSURE: 640 0 0 0 0 0 0 0 0 0 GPRESSURE: 640 0 0 0 0 0 0 0 0 0 PRESSAVG: 640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 640 CPU: 2.58829, 0.0039593/step Wall: 2.58829, 0.0039593/step, 0.000615891 hours remaining, 106.398438 MB of memory in use. ENERGY: 640 179.3713 594.8559 1725.5323 20.3951 -18.3399 -1271.2144 66.7010 0.0000 267.3752 1564.6766 29.5323 1297.3014 1567.1897 29.2212 PRESSURE: 680 0 0 0 0 0 0 0 0 0 GPRESSURE: 680 0 0 0 0 0 0 0 0 0 PRESSAVG: 680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 680 CPU: 2.74664, 0.00395867/step Wall: 2.74664, 0.00395867/step, 0.000571808 hours remaining, 106.421875 MB of memory in use. ENERGY: 680 186.6633 607.3747 1722.1511 20.1741 -18.5765 -1274.0920 63.9367 0.0000 277.3249 1584.9564 30.6313 1307.6315 1587.2912 30.4651 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00401556 s/step 0.0232382 days/ns 106.422 MB memory PRESSURE: 720 0 0 0 0 0 0 0 0 0 GPRESSURE: 720 0 0 0 0 0 0 0 0 0 PRESSAVG: 720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 720 CPU: 2.90497, 0.0039583/step Wall: 2.90497, 0.0039583/step, 0.000527774 hours remaining, 106.421875 MB of memory in use. ENERGY: 720 184.9336 610.2453 1725.2832 20.2820 -18.3758 -1270.3275 63.1404 0.0000 290.1846 1605.3659 32.0517 1315.1813 1608.3817 31.5593 PRESSURE: 760 0 0 0 0 0 0 0 0 0 GPRESSURE: 760 0 0 0 0 0 0 0 0 0 PRESSAVG: 760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 760 CPU: 3.06416, 0.00397965/step Wall: 3.06416, 0.00397965/step, 0.000486401 hours remaining, 106.421875 MB of memory in use. ENERGY: 760 188.4666 599.3255 1729.2597 21.4640 -18.5343 -1259.7199 62.2988 0.0000 301.0240 1623.5844 33.2489 1322.5604 1626.7861 32.3485 PRESSURE: 800 0 0 0 0 0 0 0 0 0 GPRESSURE: 800 0 0 0 0 0 0 0 0 0 PRESSAVG: 800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00396543 s/step 0.0229481 days/ns 106.422 MB memory Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 800 CPU: 3.22246, 0.0039575/step Wall: 3.22246, 0.0039575/step, 0.000439723 hours remaining, 106.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 800 196.1631 610.3112 1730.0420 21.7040 -18.3490 -1268.0512 63.2348 0.0000 308.8709 1643.9258 34.1156 1335.0549 1646.8847 33.4636 PRESSURE: 840 0 0 0 0 0 0 0 0 0 GPRESSURE: 840 0 0 0 0 0 0 0 0 0 PRESSAVG: 840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 840 CPU: 3.38079, 0.00395837/step Wall: 3.38079, 0.00395837/step, 0.000395837 hours remaining, 106.425781 MB of memory in use. ENERGY: 840 185.9295 617.1854 1736.9595 21.0226 -18.4741 -1265.7818 61.0260 0.0000 318.4467 1656.3137 35.1733 1337.8670 1658.9920 34.4383 PRESSURE: 880 0 0 0 0 0 0 0 0 0 GPRESSURE: 880 0 0 0 0 0 0 0 0 0 PRESSAVG: 880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 880 CPU: 3.53921, 0.00396037/step Wall: 3.53921, 0.00396037/step, 0.000352033 hours remaining, 106.425781 MB of memory in use. ENERGY: 880 196.1023 623.7387 1738.0896 22.7686 -18.3240 -1273.9044 62.2011 0.0000 325.9081 1676.5799 35.9975 1350.6718 1680.2095 35.3497 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. Info: Benchmark time: 1 CPUs 0.00395951 s/step 0.0229138 days/ns 106.426 MB memory PRESSURE: 920 0 0 0 0 0 0 0 0 0 GPRESSURE: 920 0 0 0 0 0 0 0 0 0 PRESSAVG: 920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 920 CPU: 3.69772, 0.0039628/step Wall: 3.69772, 0.0039628/step, 0.000308218 hours remaining, 106.464844 MB of memory in use. ENERGY: 920 191.4580 625.0634 1735.9760 23.2860 -18.1060 -1257.8505 62.4789 0.0000 330.6299 1692.9358 36.5190 1362.3059 1696.2983 36.2226 PRESSURE: 960 0 0 0 0 0 0 0 0 0 GPRESSURE: 960 0 0 0 0 0 0 0 0 0 PRESSAVG: 960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 960 CPU: 3.85616, 0.00396097/step Wall: 3.85616, 0.00396097/step, 0.000264065 hours remaining, 106.464844 MB of memory in use. ENERGY: 960 184.7921 635.1023 1730.9196 23.7904 -17.7481 -1252.7457 64.2967 0.0000 340.3850 1708.7924 37.5965 1368.4074 1712.5703 37.0510 PRESSURE: 1000 0 0 0 0 0 0 0 0 0 GPRESSURE: 1000 0 0 0 0 0 0 0 0 0 PRESSAVG: 1000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1000 0 0 0 0 0 0 0 0 0 TIMING: 1000 CPU: 4.0161, 0.00399843/step Wall: 4.0161, 0.00399843/step, 0.000222135 hours remaining, 107.019531 MB of memory in use. ENERGY: 1000 190.3217 628.5872 1730.3186 23.7280 -17.7406 -1253.7179 66.9786 0.0000 354.1441 1722.6196 39.1162 1368.4755 1726.5144 37.9769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.014 seconds, 107.148 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.007 seconds, 107.195 MB of memory in use PRESSURE: 1040 0 0 0 0 0 0 0 0 0 GPRESSURE: 1040 0 0 0 0 0 0 0 0 0 PRESSAVG: 1040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1040 0 0 0 0 0 0 0 0 0 TIMING: 1040 CPU: 4.21181, 0.00489283/step Wall: 4.21181, 0.00489283/step, 0.000217459 hours remaining, 107.195312 MB of memory in use. ENERGY: 1040 191.9318 652.2673 1741.0998 22.2300 -17.6769 -1267.5709 67.6801 0.0000 352.3108 1742.2721 38.9137 1389.9613 1746.0636 38.8854 PRESSURE: 1080 0 0 0 0 0 0 0 0 0 GPRESSURE: 1080 0 0 0 0 0 0 0 0 0 PRESSAVG: 1080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1080 0 0 0 0 0 0 0 0 0 TIMING: 1080 CPU: 4.37063, 0.00397052/step Wall: 4.37063, 0.00397052/step, 0.000132351 hours remaining, 107.195312 MB of memory in use. ENERGY: 1080 199.4395 640.0806 1739.7849 22.9281 -18.2558 -1267.3295 63.9262 0.0000 375.3063 1755.8802 41.4536 1380.5739 1759.5613 39.8301 PRESSURE: 1120 0 0 0 0 0 0 0 0 0 GPRESSURE: 1120 0 0 0 0 0 0 0 0 0 PRESSAVG: 1120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1120 0 0 0 0 0 0 0 0 0 TIMING: 1120 CPU: 4.52952, 0.00397223/step Wall: 4.52952, 0.00397223/step, 8.82717e-05 hours remaining, 107.195312 MB of memory in use. ENERGY: 1120 194.0386 647.1701 1742.9721 22.5424 -17.9593 -1264.2332 65.8080 0.0000 378.4267 1768.7653 41.7983 1390.3387 1772.6866 40.8132 PRESSURE: 1160 0 0 0 0 0 0 0 0 0 GPRESSURE: 1160 0 0 0 0 0 0 0 0 0 PRESSAVG: 1160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1160 0 0 0 0 0 0 0 0 0 TIMING: 1160 CPU: 4.68827, 0.0039687/step Wall: 4.68827, 0.0039687/step, 4.40966e-05 hours remaining, 107.195312 MB of memory in use. ENERGY: 1160 207.0171 650.4934 1741.8447 24.3601 -18.3665 -1268.3277 67.3913 0.0000 375.5886 1780.0009 41.4848 1404.4123 1783.6497 41.3310 PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 PRESSAVG: 1200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1200 0 0 0 0 0 0 0 0 0 TIMING: 1200 CPU: 4.84684, 0.0039643/step Wall: 4.84684, 0.0039643/step, 0 hours remaining, 107.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 210.2255 634.9218 1752.7237 22.8723 -17.8495 -1251.2564 65.7097 0.0000 377.0761 1794.4234 41.6491 1417.3473 1798.6837 41.4791 TCL: Setting parameter langevintemp to 61 TCL: Running for 600 steps PRESSURE: 1200 0 0 0 0 0 0 0 0 0 GPRESSURE: 1200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1200 210.2255 634.9218 1752.7237 22.8723 -17.8495 -1251.2564 65.7097 0.0000 377.0677 1794.4150 41.6482 1417.3473 1798.1344 41.6482 PRESSURE: 1240 0 0 0 0 0 0 0 0 0 GPRESSURE: 1240 0 0 0 0 0 0 0 0 0 PRESSAVG: 1240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1240 CPU: 5.01208, 0.0039877/step Wall: 5.01208, 0.0039877/step, 0.000620309 hours remaining, 107.195312 MB of memory in use. ENERGY: 1240 199.8800 656.5227 1744.4222 23.2376 -17.8370 -1254.9050 64.3072 0.0000 390.5577 1806.1855 43.1382 1415.6278 1810.4947 42.7133 PRESSURE: 1280 0 0 0 0 0 0 0 0 0 GPRESSURE: 1280 0 0 0 0 0 0 0 0 0 PRESSAVG: 1280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1280 CPU: 5.1709, 0.00397052/step Wall: 5.1709, 0.00397052/step, 0.00057352 hours remaining, 107.195312 MB of memory in use. ENERGY: 1280 203.1107 661.4158 1742.2334 26.9991 -17.5781 -1251.8421 64.7882 0.0000 389.3496 1818.4767 43.0047 1429.1271 1822.5127 43.4473 PRESSURE: 1320 0 0 0 0 0 0 0 0 0 GPRESSURE: 1320 0 0 0 0 0 0 0 0 0 PRESSAVG: 1320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1320 CPU: 5.32966, 0.00396913/step Wall: 5.32966, 0.00396913/step, 0.000529217 hours remaining, 107.195312 MB of memory in use. ENERGY: 1320 200.8099 668.1064 1741.3561 25.3414 -17.7860 -1258.6717 66.1543 0.0000 406.2454 1831.5558 44.8709 1425.3104 1836.2458 43.8781 PRESSURE: 1360 0 0 0 0 0 0 0 0 0 GPRESSURE: 1360 0 0 0 0 0 0 0 0 0 PRESSAVG: 1360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1360 CPU: 5.48843, 0.00396907/step Wall: 5.48843, 0.00396907/step, 0.000485109 hours remaining, 107.195312 MB of memory in use. ENERGY: 1360 205.9775 660.9074 1742.7869 25.5177 -17.4482 -1251.6549 65.8019 0.0000 414.6574 1846.5458 45.8001 1431.8884 1851.3726 44.7555 PRESSURE: 1400 0 0 0 0 0 0 0 0 0 GPRESSURE: 1400 0 0 0 0 0 0 0 0 0 PRESSAVG: 1400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1400 CPU: 5.64718, 0.00396895/step Wall: 5.64718, 0.00396895/step, 0.000440995 hours remaining, 107.195312 MB of memory in use. ENERGY: 1400 207.1799 669.3157 1747.4142 26.5543 -17.3606 -1249.8393 64.9094 0.0000 412.2299 1860.4036 45.5319 1448.1737 1864.3800 45.5482 PRESSURE: 1440 0 0 0 0 0 0 0 0 0 GPRESSURE: 1440 0 0 0 0 0 0 0 0 0 PRESSAVG: 1440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1440 CPU: 5.8058, 0.0039653/step Wall: 5.8058, 0.0039653/step, 0.00039653 hours remaining, 107.195312 MB of memory in use. ENERGY: 1440 206.5371 662.0294 1743.1654 26.4117 -17.5113 -1247.9668 65.5132 0.0000 431.0774 1869.2559 47.6137 1438.1786 1874.1563 46.1005 PRESSURE: 1480 0 0 0 0 0 0 0 0 0 GPRESSURE: 1480 0 0 0 0 0 0 0 0 0 PRESSAVG: 1480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1480 CPU: 5.9641, 0.00395765/step Wall: 5.9641, 0.00395765/step, 0.000351791 hours remaining, 107.195312 MB of memory in use. ENERGY: 1480 213.4595 660.8288 1747.5143 26.1816 -17.7752 -1251.5638 65.4114 0.0000 430.8207 1874.8772 47.5853 1444.0565 1879.6321 47.0584 PRESSURE: 1520 0 0 0 0 0 0 0 0 0 GPRESSURE: 1520 0 0 0 0 0 0 0 0 0 PRESSAVG: 1520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1520 CPU: 6.12299, 0.00397227/step Wall: 6.12299, 0.00397227/step, 0.000308955 hours remaining, 107.195312 MB of memory in use. ENERGY: 1520 214.6101 669.8374 1751.5047 24.5165 -17.5979 -1247.2071 66.4350 0.0000 425.0303 1887.1291 46.9458 1462.0988 1891.6179 47.0176 PRESSURE: 1560 0 0 0 0 0 0 0 0 0 GPRESSURE: 1560 0 0 0 0 0 0 0 0 0 PRESSAVG: 1560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1560 CPU: 6.28132, 0.00395808/step Wall: 6.28132, 0.00395808/step, 0.000263872 hours remaining, 107.195312 MB of memory in use. ENERGY: 1560 217.0168 678.8632 1744.5600 26.5336 -17.7372 -1258.3021 69.4633 0.0000 437.5267 1897.9243 48.3260 1460.3976 1902.8103 47.6524 PRESSURE: 1600 0 0 0 0 0 0 0 0 0 GPRESSURE: 1600 0 0 0 0 0 0 0 0 0 PRESSAVG: 1600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1600 0 0 0 0 0 0 0 0 0 TIMING: 1600 CPU: 6.43955, 0.00395592/step Wall: 6.43955, 0.00395592/step, 0.000219774 hours remaining, 107.195312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1600 204.1213 670.6266 1746.0965 25.1353 -17.1502 -1245.4167 68.7869 0.0000 447.0173 1899.2169 49.3743 1452.1996 1904.4701 48.2231 PRESSURE: 1640 0 0 0 0 0 0 0 0 0 GPRESSURE: 1640 0 0 0 0 0 0 0 0 0 PRESSAVG: 1640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1640 0 0 0 0 0 0 0 0 0 TIMING: 1640 CPU: 6.59803, 0.00396197/step Wall: 6.59803, 0.00396197/step, 0.000176088 hours remaining, 107.195312 MB of memory in use. ENERGY: 1640 205.1743 688.1801 1751.5369 25.6826 -16.8427 -1257.7931 72.0706 0.0000 441.0202 1909.0289 48.7119 1468.0087 1913.6777 48.5541 PRESSURE: 1680 0 0 0 0 0 0 0 0 0 GPRESSURE: 1680 0 0 0 0 0 0 0 0 0 PRESSAVG: 1680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1680 0 0 0 0 0 0 0 0 0 TIMING: 1680 CPU: 6.75636, 0.00395823/step Wall: 6.75636, 0.00395823/step, 0.000131941 hours remaining, 107.195312 MB of memory in use. ENERGY: 1680 208.9631 680.9676 1748.2824 26.0555 -17.8436 -1248.8812 70.5684 0.0000 446.0530 1914.1653 49.2678 1468.1124 1918.8662 48.9107 PRESSURE: 1720 0 0 0 0 0 0 0 0 0 GPRESSURE: 1720 0 0 0 0 0 0 0 0 0 PRESSAVG: 1720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1720 0 0 0 0 0 0 0 0 0 TIMING: 1720 CPU: 6.91463, 0.0039568/step Wall: 6.91463, 0.0039568/step, 8.79289e-05 hours remaining, 107.195312 MB of memory in use. ENERGY: 1720 212.4975 689.1599 1750.3137 27.0480 -17.3580 -1257.3326 65.4082 0.0000 451.6399 1921.3766 49.8849 1469.7367 1926.2497 49.3268 PRESSURE: 1760 0 0 0 0 0 0 0 0 0 GPRESSURE: 1760 0 0 0 0 0 0 0 0 0 PRESSAVG: 1760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1760 0 0 0 0 0 0 0 0 0 TIMING: 1760 CPU: 7.07339, 0.00396888/step Wall: 7.07339, 0.00396888/step, 4.40986e-05 hours remaining, 107.195312 MB of memory in use. ENERGY: 1760 219.4698 678.9336 1753.7192 26.6723 -17.8519 -1244.4097 63.9887 0.0000 448.7421 1929.2640 49.5648 1480.5219 1934.0336 49.2939 PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 PRESSAVG: 1800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1800 0 0 0 0 0 0 0 0 0 TIMING: 1800 CPU: 7.23149, 0.00395257/step Wall: 7.23149, 0.00395257/step, 0 hours remaining, 107.195312 MB of memory in use. ENERGY: 1800 218.6297 690.2373 1746.7895 25.5970 -17.2565 -1251.1565 64.8107 0.0000 458.8732 1936.5244 50.6838 1477.6512 1941.2193 50.1351 TCL: Setting parameter langevintemp to 62 TCL: Running for 600 steps PRESSURE: 1800 0 0 0 0 0 0 0 0 0 GPRESSURE: 1800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 1800 218.6297 690.2373 1746.7895 25.5970 -17.2565 -1251.1565 64.8107 0.0000 458.8648 1936.5159 50.6829 1477.6512 1941.5634 50.6829 PRESSURE: 1840 0 0 0 0 0 0 0 0 0 GPRESSURE: 1840 0 0 0 0 0 0 0 0 0 PRESSAVG: 1840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1840 CPU: 7.39541, 0.0039565/step Wall: 7.39541, 0.0039565/step, 0.000615455 hours remaining, 107.195312 MB of memory in use. ENERGY: 1840 219.2751 691.7980 1752.5877 26.3366 -18.0095 -1250.3057 65.0032 0.0000 458.3987 1945.0842 50.6314 1486.6855 1950.2105 50.3237 PRESSURE: 1880 0 0 0 0 0 0 0 0 0 GPRESSURE: 1880 0 0 0 0 0 0 0 0 0 PRESSAVG: 1880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1880 CPU: 7.55391, 0.0039625/step Wall: 7.55391, 0.0039625/step, 0.000572362 hours remaining, 107.199219 MB of memory in use. ENERGY: 1880 210.3166 700.0876 1752.8271 26.7306 -18.0581 -1253.7177 67.1540 0.0000 462.4900 1947.8303 51.0833 1485.3403 1953.4262 50.8964 PRESSURE: 1920 0 0 0 0 0 0 0 0 0 GPRESSURE: 1920 0 0 0 0 0 0 0 0 0 PRESSAVG: 1920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1920 CPU: 7.71227, 0.00395897/step Wall: 7.71227, 0.00395897/step, 0.000527863 hours remaining, 107.199219 MB of memory in use. ENERGY: 1920 212.7440 697.6874 1752.7374 26.4750 -17.4018 -1248.7976 69.2042 0.0000 463.2007 1955.8493 51.1618 1492.6486 1960.9039 50.9718 PRESSURE: 1960 0 0 0 0 0 0 0 0 0 GPRESSURE: 1960 0 0 0 0 0 0 0 0 0 PRESSAVG: 1960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 1960 CPU: 7.87065, 0.00395945/step Wall: 7.87065, 0.00395945/step, 0.000483933 hours remaining, 107.199219 MB of memory in use. ENERGY: 1960 226.8714 688.7903 1754.0616 28.7170 -17.6138 -1257.1369 67.4766 0.0000 473.2325 1964.3987 52.2698 1491.1663 1968.9141 51.6626 PRESSURE: 2000 0 0 0 0 0 0 0 0 0 GPRESSURE: 2000 0 0 0 0 0 0 0 0 0 PRESSAVG: 2000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2000 CPU: 8.02969, 0.00397595/step Wall: 8.02969, 0.00397595/step, 0.000441772 hours remaining, 107.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 219.8983 688.2317 1752.2846 26.9117 -17.4396 -1244.0075 66.7356 0.0000 474.3313 1966.9460 52.3912 1492.6148 1972.2674 51.8583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.010 seconds, 107.438 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.009 seconds, 107.438 MB of memory in use PRESSURE: 2040 0 0 0 0 0 0 0 0 0 GPRESSURE: 2040 0 0 0 0 0 0 0 0 0 PRESSAVG: 2040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2040 CPU: 8.22959, 0.00499767/step Wall: 8.22959, 0.00499767/step, 0.000499767 hours remaining, 107.437500 MB of memory in use. ENERGY: 2040 225.7720 697.8139 1751.8514 26.7056 -17.7082 -1250.3022 65.8033 0.0000 478.9976 1978.9335 52.9066 1499.9358 1984.2646 52.3441 PRESSURE: 2080 0 0 0 0 0 0 0 0 0 GPRESSURE: 2080 0 0 0 0 0 0 0 0 0 PRESSAVG: 2080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2080 CPU: 8.38805, 0.00396143/step Wall: 8.38805, 0.00396143/step, 0.000352127 hours remaining, 107.437500 MB of memory in use. ENERGY: 2080 224.9537 704.7907 1752.2204 27.8362 -17.8378 -1255.2002 67.5475 0.0000 481.1101 1985.4207 53.1400 1504.3106 1990.5121 52.8557 PRESSURE: 2120 0 0 0 0 0 0 0 0 0 GPRESSURE: 2120 0 0 0 0 0 0 0 0 0 PRESSAVG: 2120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2120 CPU: 8.54667, 0.00396555/step Wall: 8.54667, 0.00396555/step, 0.000308432 hours remaining, 107.437500 MB of memory in use. ENERGY: 2120 216.9243 696.3112 1750.0857 29.3467 -18.0518 -1229.5984 67.3572 0.0000 475.4706 1987.8456 52.5171 1512.3750 1993.3789 53.0553 PRESSURE: 2160 0 0 0 0 0 0 0 0 0 GPRESSURE: 2160 0 0 0 0 0 0 0 0 0 PRESSAVG: 2160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2160 CPU: 8.70501, 0.00395842/step Wall: 8.70501, 0.00395842/step, 0.000263895 hours remaining, 107.437500 MB of memory in use. ENERGY: 2160 221.6961 716.3879 1752.0156 26.1661 -18.0384 -1260.7971 71.7168 0.0000 484.1072 1993.2541 53.4710 1509.1470 1998.3867 53.5098 PRESSURE: 2200 0 0 0 0 0 0 0 0 0 GPRESSURE: 2200 0 0 0 0 0 0 0 0 0 PRESSAVG: 2200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2200 0 0 0 0 0 0 0 0 0 TIMING: 2200 CPU: 8.86336, 0.00395865/step Wall: 8.86336, 0.00395865/step, 0.000219925 hours remaining, 107.437500 MB of memory in use. ENERGY: 2200 211.8207 708.7699 1749.1704 25.6816 -18.0608 -1242.4597 71.0125 0.0000 485.5580 1991.4928 53.6312 1505.9347 1996.8154 53.5197 PRESSURE: 2240 0 0 0 0 0 0 0 0 0 GPRESSURE: 2240 0 0 0 0 0 0 0 0 0 PRESSAVG: 2240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2240 0 0 0 0 0 0 0 0 0 TIMING: 2240 CPU: 9.02245, 0.0039774/step Wall: 9.02245, 0.0039774/step, 0.000176773 hours remaining, 107.437500 MB of memory in use. ENERGY: 2240 222.0688 711.9606 1741.9186 26.8192 -18.5026 -1244.2132 68.1504 0.0000 487.4404 1995.6422 53.8391 1508.2018 2001.0324 53.8318 PRESSURE: 2280 0 0 0 0 0 0 0 0 0 GPRESSURE: 2280 0 0 0 0 0 0 0 0 0 PRESSAVG: 2280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2280 0 0 0 0 0 0 0 0 0 TIMING: 2280 CPU: 9.18079, 0.00395837/step Wall: 9.18079, 0.00395837/step, 0.000131946 hours remaining, 107.437500 MB of memory in use. ENERGY: 2280 220.2614 721.3154 1743.7326 27.7363 -18.4193 -1237.6277 67.2476 0.0000 479.1741 2003.4204 52.9261 1524.2463 2008.9393 53.9859 PRESSURE: 2320 0 0 0 0 0 0 0 0 0 GPRESSURE: 2320 0 0 0 0 0 0 0 0 0 PRESSAVG: 2320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2320 0 0 0 0 0 0 0 0 0 TIMING: 2320 CPU: 9.3391, 0.00395787/step Wall: 9.3391, 0.00395787/step, 8.79527e-05 hours remaining, 107.437500 MB of memory in use. ENERGY: 2320 222.4803 715.9645 1740.1332 30.4909 -18.5625 -1237.2863 66.9920 0.0000 485.1441 2005.3562 53.5855 1520.2122 2010.7613 54.0025 PRESSURE: 2360 0 0 0 0 0 0 0 0 0 GPRESSURE: 2360 0 0 0 0 0 0 0 0 0 PRESSAVG: 2360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2360 0 0 0 0 0 0 0 0 0 TIMING: 2360 CPU: 9.49747, 0.00395915/step Wall: 9.49747, 0.00395915/step, 4.39905e-05 hours remaining, 107.437500 MB of memory in use. ENERGY: 2360 228.6956 707.6970 1743.8445 28.5845 -18.4958 -1242.4613 66.7521 0.0000 498.1717 2012.7884 55.0245 1514.6166 2018.9141 54.5328 PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 PRESSAVG: 2400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2400 0 0 0 0 0 0 0 0 0 TIMING: 2400 CPU: 9.65552, 0.0039514/step Wall: 9.65552, 0.0039514/step, 0 hours remaining, 107.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2400 217.2548 731.5727 1747.3908 27.2974 -18.2910 -1259.0449 70.2022 0.0000 497.8303 2014.2123 54.9867 1516.3820 2019.7949 54.8661 TCL: Setting parameter langevintemp to 63 TCL: Running for 600 steps PRESSURE: 2400 0 0 0 0 0 0 0 0 0 GPRESSURE: 2400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2400 217.2548 731.5727 1747.3908 27.2974 -18.2910 -1259.0449 70.2022 0.0000 497.8220 2014.2040 54.9858 1516.3820 2019.7949 54.9858 PRESSURE: 2440 0 0 0 0 0 0 0 0 0 GPRESSURE: 2440 0 0 0 0 0 0 0 0 0 PRESSAVG: 2440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2440 CPU: 9.81958, 0.00395845/step Wall: 9.81958, 0.00395845/step, 0.000615759 hours remaining, 107.437500 MB of memory in use. ENERGY: 2440 231.7014 718.3587 1744.1521 28.5482 -18.1207 -1254.3257 71.8043 0.0000 494.7403 2016.8586 54.6454 1522.1183 2022.6773 55.1885 PRESSURE: 2480 0 0 0 0 0 0 0 0 0 GPRESSURE: 2480 0 0 0 0 0 0 0 0 0 PRESSAVG: 2480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2480 CPU: 9.97846, 0.00397198/step Wall: 9.97845, 0.00397198/step, 0.00057373 hours remaining, 107.437500 MB of memory in use. ENERGY: 2480 227.3520 706.3477 1753.0467 28.0679 -18.2649 -1243.7022 70.5159 0.0000 496.9811 2020.3443 54.8930 1523.3632 2026.0524 55.3467 PRESSURE: 2520 0 0 0 0 0 0 0 0 0 GPRESSURE: 2520 0 0 0 0 0 0 0 0 0 PRESSAVG: 2520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2520 CPU: 10.1372, 0.00396742/step Wall: 10.1372, 0.00396742/step, 0.00052899 hours remaining, 107.437500 MB of memory in use. ENERGY: 2520 225.1156 724.1592 1735.7479 28.1691 -19.0274 -1237.9792 68.6020 0.0000 498.8569 2023.6440 55.1001 1524.7872 2029.2542 55.4138 PRESSURE: 2560 0 0 0 0 0 0 0 0 0 GPRESSURE: 2560 0 0 0 0 0 0 0 0 0 PRESSAVG: 2560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2560 CPU: 10.2955, 0.00395905/step Wall: 10.2955, 0.00395905/step, 0.000483884 hours remaining, 107.437500 MB of memory in use. ENERGY: 2560 226.2202 722.7945 1743.1042 28.9947 -18.8616 -1243.0685 64.2873 0.0000 502.4950 2025.9659 55.5020 1523.4709 2031.7939 55.5566 PRESSURE: 2600 0 0 0 0 0 0 0 0 0 GPRESSURE: 2600 0 0 0 0 0 0 0 0 0 PRESSAVG: 2600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2600 CPU: 10.4539, 0.00396057/step Wall: 10.4539, 0.00396057/step, 0.000440064 hours remaining, 107.437500 MB of memory in use. ENERGY: 2600 239.9836 714.0216 1743.2242 28.3107 -18.2939 -1251.2817 68.4333 0.0000 504.0998 2028.4975 55.6792 1524.3977 2034.0675 55.9457 PRESSURE: 2640 0 0 0 0 0 0 0 0 0 GPRESSURE: 2640 0 0 0 0 0 0 0 0 0 PRESSAVG: 2640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2640 CPU: 10.6125, 0.00396415/step Wall: 10.6125, 0.00396415/step, 0.000396415 hours remaining, 107.437500 MB of memory in use. ENERGY: 2640 221.1920 718.0886 1747.8097 28.4957 -17.9998 -1251.5435 71.8411 0.0000 516.1967 2034.0804 57.0154 1517.8837 2040.5730 55.8513 PRESSURE: 2680 0 0 0 0 0 0 0 0 0 GPRESSURE: 2680 0 0 0 0 0 0 0 0 0 PRESSAVG: 2680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2680 CPU: 10.7708, 0.0039581/step Wall: 10.7708, 0.0039581/step, 0.000351831 hours remaining, 107.437500 MB of memory in use. ENERGY: 2680 221.3877 721.7418 1749.5371 31.7169 -18.6790 -1253.8781 71.0280 0.0000 518.6303 2041.4848 57.2842 1522.8545 2047.6813 56.4942 PRESSURE: 2720 0 0 0 0 0 0 0 0 0 GPRESSURE: 2720 0 0 0 0 0 0 0 0 0 PRESSAVG: 2720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2720 CPU: 10.9291, 0.00395777/step Wall: 10.9291, 0.00395777/step, 0.000307827 hours remaining, 107.437500 MB of memory in use. ENERGY: 2720 225.0994 719.2235 1750.4570 31.4515 -18.9070 -1252.8969 69.8881 0.0000 517.5500 2041.8654 57.1648 1524.3155 2047.6641 56.2373 PRESSURE: 2760 0 0 0 0 0 0 0 0 0 GPRESSURE: 2760 0 0 0 0 0 0 0 0 0 PRESSAVG: 2760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 2760 CPU: 11.0883, 0.00397943/step Wall: 11.0883, 0.00397943/step, 0.000265295 hours remaining, 107.437500 MB of memory in use. ENERGY: 2760 229.8985 722.5070 1748.2688 28.3459 -18.5809 -1248.4079 69.4508 0.0000 511.2525 2042.7347 56.4693 1531.4822 2049.3857 56.5536 PRESSURE: 2800 0 0 0 0 0 0 0 0 0 GPRESSURE: 2800 0 0 0 0 0 0 0 0 0 PRESSAVG: 2800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2800 0 0 0 0 0 0 0 0 0 TIMING: 2800 CPU: 11.2467, 0.00395852/step Wall: 11.2467, 0.00395852/step, 0.000219918 hours remaining, 107.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2800 225.0721 724.7050 1743.7605 30.1343 -18.4441 -1244.2973 67.1883 0.0000 517.4311 2045.5498 57.1517 1528.1187 2051.7363 56.5338 PRESSURE: 2840 0 0 0 0 0 0 0 0 0 GPRESSURE: 2840 0 0 0 0 0 0 0 0 0 PRESSAVG: 2840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2840 0 0 0 0 0 0 0 0 0 TIMING: 2840 CPU: 11.4049, 0.00395713/step Wall: 11.4049, 0.00395713/step, 0.000175872 hours remaining, 107.437500 MB of memory in use. ENERGY: 2840 224.8397 727.9949 1739.5865 30.8583 -18.3737 -1247.6053 70.2362 0.0000 519.5775 2047.1139 57.3888 1527.5364 2052.9342 56.8618 PRESSURE: 2880 0 0 0 0 0 0 0 0 0 GPRESSURE: 2880 0 0 0 0 0 0 0 0 0 PRESSAVG: 2880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2880 0 0 0 0 0 0 0 0 0 TIMING: 2880 CPU: 11.5633, 0.00395917/step Wall: 11.5633, 0.00395917/step, 0.000131972 hours remaining, 107.437500 MB of memory in use. ENERGY: 2880 219.7913 728.6535 1754.2655 28.5480 -18.3595 -1253.1382 67.5973 0.0000 526.2780 2053.6359 58.1289 1527.3579 2059.4807 57.2004 PRESSURE: 2920 0 0 0 0 0 0 0 0 0 GPRESSURE: 2920 0 0 0 0 0 0 0 0 0 PRESSAVG: 2920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2920 0 0 0 0 0 0 0 0 0 TIMING: 2920 CPU: 11.7216, 0.0039578/step Wall: 11.7216, 0.0039578/step, 8.79512e-05 hours remaining, 107.437500 MB of memory in use. ENERGY: 2920 218.0110 741.4342 1745.4188 25.6335 -18.9044 -1244.6333 65.8989 0.0000 518.6452 2051.5039 57.2858 1532.8586 2057.2508 57.4936 PRESSURE: 2960 0 0 0 0 0 0 0 0 0 GPRESSURE: 2960 0 0 0 0 0 0 0 0 0 PRESSAVG: 2960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2960 0 0 0 0 0 0 0 0 0 TIMING: 2960 CPU: 11.8802, 0.003965/step Wall: 11.8802, 0.00396497/step, 4.40552e-05 hours remaining, 107.437500 MB of memory in use. ENERGY: 2960 222.2595 740.2771 1751.6692 25.4642 -18.3140 -1252.1149 71.2712 0.0000 513.7017 2054.2140 56.7398 1540.5123 2059.9792 57.2944 PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 PRESSAVG: 3000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3000 0 0 0 0 0 0 0 0 0 TIMING: 3000 CPU: 12.0402, 0.00400028/step Wall: 12.0402, 0.0040003/step, 0 hours remaining, 107.437500 MB of memory in use. ENERGY: 3000 225.5806 735.2401 1745.7779 29.5076 -18.4300 -1250.1296 71.4142 0.0000 518.5872 2057.5479 57.2794 1538.9607 2063.3880 57.2057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 3000 WRITING COORDINATES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART COORDINATES The last position output (seq=3000) takes 0.011 seconds, 107.438 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 3000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=3000) takes 0.010 seconds, 107.438 MB of memory in use TCL: Setting parameter langevintemp to 64 TCL: Running for 600 steps PRESSURE: 3000 0 0 0 0 0 0 0 0 0 GPRESSURE: 3000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 3000 225.5806 735.2401 1745.7779 29.5076 -18.4300 -1250.1296 71.4142 0.0000 518.5781 2057.5389 57.2784 1538.9607 2063.5313 57.2784 PRESSURE: 3040 0 0 0 0 0 0 0 0 0 GPRESSURE: 3040 0 0 0 0 0 0 0 0 0 PRESSAVG: 3040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3040 CPU: 12.246, 0.00399467/step Wall: 12.246, 0.00399467/step, 0.000621394 hours remaining, 107.437500 MB of memory in use. ENERGY: 3040 221.6356 735.2163 1744.5844 26.9409 -18.5986 -1238.1357 70.3966 0.0000 521.7424 2063.7821 57.6279 1542.0396 2069.5189 57.7740 PRESSURE: 3080 0 0 0 0 0 0 0 0 0 GPRESSURE: 3080 0 0 0 0 0 0 0 0 0 PRESSAVG: 3080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3080 CPU: 12.4043, 0.0039587/step Wall: 12.4043, 0.0039587/step, 0.000571813 hours remaining, 107.441406 MB of memory in use. ENERGY: 3080 227.9707 739.2432 1746.1623 28.8724 -18.3935 -1255.8930 71.5335 0.0000 522.9322 2062.4278 57.7593 1539.4956 2068.7297 58.0493 PRESSURE: 3120 0 0 0 0 0 0 0 0 0 GPRESSURE: 3120 0 0 0 0 0 0 0 0 0 PRESSAVG: 3120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3120 CPU: 12.5631, 0.00396887/step Wall: 12.5631, 0.00396887/step, 0.000529183 hours remaining, 107.441406 MB of memory in use. ENERGY: 3120 222.2577 726.5153 1747.7261 28.6673 -18.2667 -1241.5803 69.4149 0.0000 530.6926 2065.4267 58.6165 1534.7342 2071.6748 57.9194 PRESSURE: 3160 0 0 0 0 0 0 0 0 0 GPRESSURE: 3160 0 0 0 0 0 0 0 0 0 PRESSAVG: 3160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3160 CPU: 12.7215, 0.00396163/step Wall: 12.7215, 0.0039616/step, 0.000484196 hours remaining, 107.441406 MB of memory in use. ENERGY: 3160 221.8855 732.0547 1748.7484 28.0871 -18.6644 -1238.2936 69.1671 0.0000 520.2437 2063.2285 57.4624 1542.9849 2069.0384 57.6179 PRESSURE: 3200 0 0 0 0 0 0 0 0 0 GPRESSURE: 3200 0 0 0 0 0 0 0 0 0 PRESSAVG: 3200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3200 CPU: 12.8799, 0.00396028/step Wall: 12.8799, 0.0039603/step, 0.000440033 hours remaining, 107.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3200 236.2512 734.9354 1745.7354 29.8933 -18.8781 -1249.8041 70.1619 0.0000 518.7355 2067.0304 57.2958 1548.2950 2072.5530 58.0712 PRESSURE: 3240 0 0 0 0 0 0 0 0 0 GPRESSURE: 3240 0 0 0 0 0 0 0 0 0 PRESSAVG: 3240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3240 CPU: 13.0395, 0.00399017/step Wall: 13.0395, 0.00399017/step, 0.000399017 hours remaining, 107.441406 MB of memory in use. ENERGY: 3240 221.3995 721.5370 1748.3993 27.8042 -18.6517 -1236.1409 70.9584 0.0000 530.3660 2065.6718 58.5804 1535.3058 2071.6555 58.0985 PRESSURE: 3280 0 0 0 0 0 0 0 0 0 GPRESSURE: 3280 0 0 0 0 0 0 0 0 0 PRESSAVG: 3280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3280 CPU: 13.1979, 0.00395795/step Wall: 13.1979, 0.00395795/step, 0.000351818 hours remaining, 107.441406 MB of memory in use. ENERGY: 3280 233.2371 728.9479 1738.9165 27.9833 -18.4328 -1242.0929 72.0797 0.0000 529.5830 2070.2218 58.4939 1540.6388 2076.3709 58.4060 PRESSURE: 3320 0 0 0 0 0 0 0 0 0 GPRESSURE: 3320 0 0 0 0 0 0 0 0 0 PRESSAVG: 3320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3320 CPU: 13.3562, 0.00395817/step Wall: 13.3562, 0.00395817/step, 0.000307858 hours remaining, 107.441406 MB of memory in use. ENERGY: 3320 229.4023 725.1451 1735.7182 26.2876 -18.2279 -1240.4336 74.1317 0.0000 534.6320 2066.6554 59.0516 1532.0234 2073.0953 58.0193 PRESSURE: 3360 0 0 0 0 0 0 0 0 0 GPRESSURE: 3360 0 0 0 0 0 0 0 0 0 PRESSAVG: 3360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3360 CPU: 13.5146, 0.00396018/step Wall: 13.5146, 0.00396018/step, 0.000264012 hours remaining, 107.441406 MB of memory in use. ENERGY: 3360 230.8065 737.3289 1737.5757 30.0011 -18.6660 -1243.6500 72.4993 0.0000 522.1565 2068.0520 57.6736 1545.8954 2074.3890 58.1611 PRESSURE: 3400 0 0 0 0 0 0 0 0 0 GPRESSURE: 3400 0 0 0 0 0 0 0 0 0 PRESSAVG: 3400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3400 0 0 0 0 0 0 0 0 0 TIMING: 3400 CPU: 13.673, 0.00396047/step Wall: 13.673, 0.00396047/step, 0.000220026 hours remaining, 107.441406 MB of memory in use. ENERGY: 3400 223.9241 735.2030 1748.0470 31.2435 -18.7141 -1248.0550 69.2571 0.0000 525.8921 2066.7978 58.0863 1540.9056 2072.9235 58.3794 PRESSURE: 3440 0 0 0 0 0 0 0 0 0 GPRESSURE: 3440 0 0 0 0 0 0 0 0 0 PRESSAVG: 3440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3440 0 0 0 0 0 0 0 0 0 TIMING: 3440 CPU: 13.8314, 0.00395963/step Wall: 13.8314, 0.00395963/step, 0.000175983 hours remaining, 107.441406 MB of memory in use. ENERGY: 3440 216.5890 747.2732 1745.5875 29.1242 -18.4333 -1238.3354 64.4474 0.0000 528.4587 2074.7112 58.3697 1546.2525 2080.2940 58.4356 PRESSURE: 3480 0 0 0 0 0 0 0 0 0 GPRESSURE: 3480 0 0 0 0 0 0 0 0 0 PRESSAVG: 3480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3480 0 0 0 0 0 0 0 0 0 TIMING: 3480 CPU: 13.9911, 0.0039919/step Wall: 13.9911, 0.0039919/step, 0.000133063 hours remaining, 107.441406 MB of memory in use. ENERGY: 3480 230.5243 746.8981 1745.6256 30.2602 -18.6448 -1259.0181 69.2815 0.0000 530.2675 2075.1943 58.5695 1544.9267 2080.7022 58.9324 PRESSURE: 3520 0 0 0 0 0 0 0 0 0 GPRESSURE: 3520 0 0 0 0 0 0 0 0 0 PRESSAVG: 3520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3520 0 0 0 0 0 0 0 0 0 TIMING: 3520 CPU: 14.1494, 0.00395838/step Wall: 14.1494, 0.00395838/step, 8.7964e-05 hours remaining, 107.441406 MB of memory in use. ENERGY: 3520 246.9410 729.1514 1745.3010 27.8117 -18.5879 -1260.2262 74.8447 0.0000 531.3242 2076.5600 58.6862 1545.2358 2082.4002 59.0053 PRESSURE: 3560 0 0 0 0 0 0 0 0 0 GPRESSURE: 3560 0 0 0 0 0 0 0 0 0 PRESSAVG: 3560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3560 0 0 0 0 0 0 0 0 0 TIMING: 3560 CPU: 14.3077, 0.00395695/step Wall: 14.3077, 0.00395695/step, 4.39661e-05 hours remaining, 107.441406 MB of memory in use. ENERGY: 3560 227.3024 747.9906 1736.9969 26.6751 -18.3982 -1247.2207 68.1295 0.0000 539.9714 2081.4470 59.6414 1541.4755 2087.7622 58.9673 PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 PRESSAVG: 3600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3600 0 0 0 0 0 0 0 0 0 TIMING: 3600 CPU: 14.4658, 0.00395275/step Wall: 14.4658, 0.00395275/step, 0 hours remaining, 107.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3600 233.6016 736.9314 1735.2349 26.9943 -19.0085 -1249.2996 68.5573 0.0000 553.3410 2086.3523 61.1181 1533.0112 2093.1986 59.3507 TCL: Setting parameter langevintemp to 65 TCL: Running for 600 steps PRESSURE: 3600 0 0 0 0 0 0 0 0 0 GPRESSURE: 3600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 3600 233.6016 736.9314 1735.2349 26.9943 -19.0085 -1249.2996 68.5573 0.0000 553.3319 2086.3432 61.1171 1533.0112 2093.2529 61.1171 PRESSURE: 3640 0 0 0 0 0 0 0 0 0 GPRESSURE: 3640 0 0 0 0 0 0 0 0 0 PRESSAVG: 3640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3640 CPU: 14.63, 0.00396162/step Wall: 14.63, 0.00396162/step, 0.000616252 hours remaining, 107.441406 MB of memory in use. ENERGY: 3640 229.4011 748.6021 1742.9658 28.6860 -18.3350 -1242.4540 73.0375 0.0000 530.1356 2092.0391 58.5550 1561.9035 2098.2122 59.4601 PRESSURE: 3680 0 0 0 0 0 0 0 0 0 GPRESSURE: 3680 0 0 0 0 0 0 0 0 0 PRESSAVG: 3680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3680 CPU: 14.7883, 0.00395707/step Wall: 14.7883, 0.00395705/step, 0.000571574 hours remaining, 107.441406 MB of memory in use. ENERGY: 3680 227.5437 739.1765 1744.9662 29.4445 -18.3645 -1242.4897 75.4878 0.0000 538.8752 2094.6396 59.5203 1555.7644 2100.8083 59.4894 PRESSURE: 3720 0 0 0 0 0 0 0 0 0 GPRESSURE: 3720 0 0 0 0 0 0 0 0 0 PRESSAVG: 3720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3720 CPU: 14.9466, 0.00395818/step Wall: 14.9466, 0.0039582/step, 0.00052776 hours remaining, 107.441406 MB of memory in use. ENERGY: 3720 233.2054 745.5221 1756.2321 26.2491 -18.1637 -1258.6903 72.8544 0.0000 535.1477 2092.3570 59.1086 1557.2092 2098.2949 59.6504 PRESSURE: 3760 0 0 0 0 0 0 0 0 0 GPRESSURE: 3760 0 0 0 0 0 0 0 0 0 PRESSAVG: 3760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3760 CPU: 15.1084, 0.00404462/step Wall: 15.1084, 0.00404462/step, 0.000494343 hours remaining, 107.441406 MB of memory in use. ENERGY: 3760 225.3229 760.9178 1741.0224 30.8672 -18.6829 -1252.7523 66.7038 0.0000 545.7413 2099.1402 60.2787 1553.3989 2105.3903 60.0726 PRESSURE: 3800 0 0 0 0 0 0 0 0 0 GPRESSURE: 3800 0 0 0 0 0 0 0 0 0 PRESSAVG: 3800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3800 CPU: 15.2667, 0.00395722/step Wall: 15.2667, 0.00395722/step, 0.000439692 hours remaining, 107.441406 MB of memory in use. ENERGY: 3800 223.5448 744.0990 1749.1148 27.5426 -18.1490 -1243.5433 69.1994 0.0000 553.2907 2105.0990 61.1125 1551.8083 2111.2473 60.3352 PRESSURE: 3840 0 0 0 0 0 0 0 0 0 GPRESSURE: 3840 0 0 0 0 0 0 0 0 0 PRESSAVG: 3840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3840 CPU: 15.4249, 0.00395718/step Wall: 15.4249, 0.00395718/step, 0.000395718 hours remaining, 107.441406 MB of memory in use. ENERGY: 3840 224.8986 758.3729 1736.4132 32.3336 -17.9763 -1247.1093 72.8555 0.0000 543.0681 2102.8562 59.9834 1559.7882 2109.6992 60.1355 PRESSURE: 3880 0 0 0 0 0 0 0 0 0 GPRESSURE: 3880 0 0 0 0 0 0 0 0 0 PRESSAVG: 3880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3880 CPU: 15.5834, 0.00396248/step Wall: 15.5834, 0.00396248/step, 0.00035222 hours remaining, 107.441406 MB of memory in use. ENERGY: 3880 222.3118 754.3770 1750.0220 26.9979 -17.9708 -1254.0718 78.1345 0.0000 548.4511 2108.2517 60.5780 1559.8006 2115.0063 60.1973 PRESSURE: 3920 0 0 0 0 0 0 0 0 0 GPRESSURE: 3920 0 0 0 0 0 0 0 0 0 PRESSAVG: 3920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3920 CPU: 15.7417, 0.0039568/step Wall: 15.7417, 0.00395678/step, 0.000307749 hours remaining, 107.441406 MB of memory in use. ENERGY: 3920 235.9453 760.4069 1744.1051 28.0157 -18.3825 -1259.5456 73.3554 0.0000 547.2343 2111.1346 60.4436 1563.9003 2116.9378 60.3513 PRESSURE: 3960 0 0 0 0 0 0 0 0 0 GPRESSURE: 3960 0 0 0 0 0 0 0 0 0 PRESSAVG: 3960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 3960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 3960 CPU: 15.9001, 0.0039588/step Wall: 15.9001, 0.00395882/step, 0.000263921 hours remaining, 107.441406 MB of memory in use. ENERGY: 3960 233.2689 752.1180 1739.0926 30.8800 -18.2077 -1232.4377 70.0508 0.0000 540.5399 2115.3049 59.7041 1574.7650 2121.3645 60.9605 PRESSURE: 4000 0 0 0 0 0 0 0 0 0 GPRESSURE: 4000 0 0 0 0 0 0 0 0 0 PRESSAVG: 4000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4000 0 0 0 0 0 0 0 0 0 TIMING: 4000 CPU: 16.0597, 0.00398993/step Wall: 16.0597, 0.00398993/step, 0.000221663 hours remaining, 107.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4000 224.9403 775.2643 1734.1167 30.6599 -18.5009 -1240.4689 67.2346 0.0000 536.5031 2109.7490 59.2583 1573.2459 2116.1425 60.5631 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 4000 WRITING COORDINATES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART COORDINATES The last position output (seq=4000) takes 0.011 seconds, 107.441 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 4000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=4000) takes 0.011 seconds, 107.441 MB of memory in use PRESSURE: 4040 0 0 0 0 0 0 0 0 0 GPRESSURE: 4040 0 0 0 0 0 0 0 0 0 PRESSAVG: 4040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4040 0 0 0 0 0 0 0 0 0 TIMING: 4040 CPU: 16.2535, 0.0048468/step Wall: 16.2535, 0.0048468/step, 0.000215413 hours remaining, 107.441406 MB of memory in use. ENERGY: 4040 229.3881 749.9006 1749.1102 30.8291 -17.9044 -1252.0345 69.5674 0.0000 551.6184 2110.4750 60.9278 1558.8566 2117.1113 60.5307 PRESSURE: 4080 0 0 0 0 0 0 0 0 0 GPRESSURE: 4080 0 0 0 0 0 0 0 0 0 PRESSAVG: 4080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4080 0 0 0 0 0 0 0 0 0 TIMING: 4080 CPU: 16.4119, 0.00395898/step Wall: 16.4119, 0.00395898/step, 0.000131966 hours remaining, 107.441406 MB of memory in use. ENERGY: 4080 230.1620 751.9567 1746.0622 30.1639 -18.4366 -1247.7189 71.9627 0.0000 543.5782 2107.7302 60.0397 1564.1520 2113.8063 60.7736 PRESSURE: 4120 0 0 0 0 0 0 0 0 0 GPRESSURE: 4120 0 0 0 0 0 0 0 0 0 PRESSAVG: 4120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4120 0 0 0 0 0 0 0 0 0 TIMING: 4120 CPU: 16.5705, 0.00396492/step Wall: 16.5705, 0.00396492/step, 8.81094e-05 hours remaining, 107.445312 MB of memory in use. ENERGY: 4120 239.6130 753.6133 1751.5153 24.9907 -18.4554 -1264.4436 71.3625 0.0000 545.6055 2103.8011 60.2636 1558.1956 2110.1079 60.6886 PRESSURE: 4160 0 0 0 0 0 0 0 0 0 GPRESSURE: 4160 0 0 0 0 0 0 0 0 0 PRESSAVG: 4160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4160 0 0 0 0 0 0 0 0 0 TIMING: 4160 CPU: 16.729, 0.00396282/step Wall: 16.729, 0.00396282/step, 4.40313e-05 hours remaining, 107.445312 MB of memory in use. ENERGY: 4160 225.4872 767.7718 1742.6244 28.9301 -18.4074 -1252.5281 69.7842 0.0000 541.7804 2105.4425 59.8411 1563.6622 2111.3965 60.5300 PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 PRESSAVG: 4200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4200 0 0 0 0 0 0 0 0 0 TIMING: 4200 CPU: 16.8871, 0.00395318/step Wall: 16.8871, 0.00395318/step, 0 hours remaining, 107.445312 MB of memory in use. ENERGY: 4200 222.0949 765.8493 1747.7356 24.5329 -17.9455 -1256.6298 71.7390 0.0000 547.3651 2104.7416 60.4580 1557.3765 2111.1789 60.5671 TCL: Setting parameter langevintemp to 66 TCL: Running for 600 steps PRESSURE: 4200 0 0 0 0 0 0 0 0 0 GPRESSURE: 4200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 4200 222.0949 765.8493 1747.7356 24.5329 -17.9455 -1256.6299 71.7390 0.0000 547.3559 2104.7324 60.4570 1557.3765 2111.0977 60.4570 PRESSURE: 4240 0 0 0 0 0 0 0 0 0 GPRESSURE: 4240 0 0 0 0 0 0 0 0 0 PRESSAVG: 4240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4240 CPU: 17.0521, 0.00398235/step Wall: 17.0521, 0.00398235/step, 0.000619477 hours remaining, 107.445312 MB of memory in use. ENERGY: 4240 225.8679 754.2435 1735.7450 27.7170 -17.7513 -1245.5027 74.1645 0.0000 559.3710 2113.8549 61.7841 1554.4839 2120.8957 60.8959 PRESSURE: 4280 0 0 0 0 0 0 0 0 0 GPRESSURE: 4280 0 0 0 0 0 0 0 0 0 PRESSAVG: 4280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4280 CPU: 17.2106, 0.0039629/step Wall: 17.2106, 0.0039629/step, 0.000572419 hours remaining, 107.445312 MB of memory in use. ENERGY: 4280 225.4958 754.5988 1742.6242 28.0974 -17.9670 -1250.9491 77.3116 0.0000 554.4915 2113.7031 61.2451 1559.2116 2120.0892 60.9861 LDB: ============= START OF LOAD BALANCING ============== 19.6576 LDB: ============== END OF LOAD BALANCING =============== 19.6576 LDB: =============== DONE WITH MIGRATION ================ 19.6577 PRESSURE: 4320 0 0 0 0 0 0 0 0 0 GPRESSURE: 4320 0 0 0 0 0 0 0 0 0 PRESSAVG: 4320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4320 CPU: 17.3695, 0.0039704/step Wall: 17.3695, 0.0039704/step, 0.000529387 hours remaining, 107.445312 MB of memory in use. ENERGY: 4320 230.7835 760.3441 1734.0231 29.8254 -18.3377 -1244.5672 72.0136 0.0000 551.5107 2115.5955 60.9159 1564.0848 2122.0785 60.9221 PRESSURE: 4360 0 0 0 0 0 0 0 0 0 GPRESSURE: 4360 0 0 0 0 0 0 0 0 0 PRESSAVG: 4360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4360 CPU: 17.5283, 0.003971/step Wall: 17.5283, 0.003971/step, 0.000485344 hours remaining, 107.445312 MB of memory in use. ENERGY: 4360 241.9016 765.5105 1732.1385 27.9095 -18.0897 -1259.9577 70.5880 0.0000 555.2155 2115.2162 61.3251 1560.0008 2121.9800 61.2923 LDB: ============= START OF LOAD BALANCING ============== 20.0547 LDB: ============== END OF LOAD BALANCING =============== 20.0547 LDB: =============== DONE WITH MIGRATION ================ 20.0547 PRESSURE: 4400 0 0 0 0 0 0 0 0 0 GPRESSURE: 4400 0 0 0 0 0 0 0 0 0 PRESSAVG: 4400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4400 CPU: 17.6871, 0.00397018/step Wall: 17.6871, 0.00397018/step, 0.000441131 hours remaining, 107.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4400 215.9316 754.6426 1741.2458 29.8548 -17.4170 -1240.5435 69.0372 0.0000 558.9644 2111.7158 61.7392 1552.7515 2118.4042 61.0638 PRESSURE: 4440 0 0 0 0 0 0 0 0 0 GPRESSURE: 4440 0 0 0 0 0 0 0 0 0 PRESSAVG: 4440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4440 CPU: 17.8455, 0.00396115/step Wall: 17.8455, 0.00396115/step, 0.000396115 hours remaining, 107.445312 MB of memory in use. ENERGY: 4440 219.5691 763.1748 1738.2596 25.9904 -18.2283 -1244.3281 71.4219 0.0000 554.3475 2110.2068 61.2292 1555.8594 2117.1869 60.9714 PRESSURE: 4480 0 0 0 0 0 0 0 0 0 GPRESSURE: 4480 0 0 0 0 0 0 0 0 0 PRESSAVG: 4480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4480 CPU: 18.0053, 0.00399475/step Wall: 18.0053, 0.00399475/step, 0.000355089 hours remaining, 107.445312 MB of memory in use. ENERGY: 4480 221.3709 767.9072 1738.9774 30.3320 -18.0813 -1253.1344 77.5817 0.0000 554.7152 2119.6686 61.2698 1564.9534 2125.7686 60.8472 PRESSURE: 4520 0 0 0 0 0 0 0 0 0 GPRESSURE: 4520 0 0 0 0 0 0 0 0 0 PRESSAVG: 4520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4520 CPU: 18.1637, 0.00395933/step Wall: 18.1637, 0.00395933/step, 0.000307948 hours remaining, 107.445312 MB of memory in use. ENERGY: 4520 219.4209 771.6783 1730.8813 27.5245 -18.3508 -1243.6288 76.7730 0.0000 562.1894 2126.4879 62.0954 1564.2985 2133.0653 61.8320 PRESSURE: 4560 0 0 0 0 0 0 0 0 0 GPRESSURE: 4560 0 0 0 0 0 0 0 0 0 PRESSAVG: 4560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4560 CPU: 18.3222, 0.00396165/step Wall: 18.3222, 0.00396165/step, 0.00026411 hours remaining, 107.445312 MB of memory in use. ENERGY: 4560 218.3467 760.4817 1745.1948 29.7893 -18.6921 -1232.8054 74.6890 0.0000 554.8948 2131.8987 61.2897 1577.0039 2138.1373 62.1420 PRESSURE: 4600 0 0 0 0 0 0 0 0 0 GPRESSURE: 4600 0 0 0 0 0 0 0 0 0 PRESSAVG: 4600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4600 0 0 0 0 0 0 0 0 0 TIMING: 4600 CPU: 18.4806, 0.0039606/step Wall: 18.4806, 0.0039606/step, 0.000220034 hours remaining, 107.445312 MB of memory in use. ENERGY: 4600 240.9249 751.6842 1755.7439 27.6308 -18.2272 -1256.3486 74.3957 0.0000 558.5994 2134.4033 61.6989 1575.8038 2140.8937 61.9520 PRESSURE: 4640 0 0 0 0 0 0 0 0 0 GPRESSURE: 4640 0 0 0 0 0 0 0 0 0 PRESSAVG: 4640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4640 0 0 0 0 0 0 0 0 0 TIMING: 4640 CPU: 18.6391, 0.00396312/step Wall: 18.6391, 0.00396312/step, 0.000176139 hours remaining, 107.445312 MB of memory in use. ENERGY: 4640 231.6493 773.6879 1732.8314 29.3513 -18.2861 -1244.7467 75.3443 0.0000 559.9186 2139.7499 61.8446 1579.8313 2145.6668 62.2397 PRESSURE: 4680 0 0 0 0 0 0 0 0 0 GPRESSURE: 4680 0 0 0 0 0 0 0 0 0 PRESSAVG: 4680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4680 0 0 0 0 0 0 0 0 0 TIMING: 4680 CPU: 18.7975, 0.00396055/step Wall: 18.7975, 0.00396055/step, 0.000132018 hours remaining, 107.445312 MB of memory in use. ENERGY: 4680 226.0756 770.9927 1745.6305 30.7308 -18.5146 -1244.9658 71.9902 0.0000 559.8150 2141.7545 61.8331 1581.9395 2148.2365 62.6937 PRESSURE: 4720 0 0 0 0 0 0 0 0 0 GPRESSURE: 4720 0 0 0 0 0 0 0 0 0 PRESSAVG: 4720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4720 0 0 0 0 0 0 0 0 0 TIMING: 4720 CPU: 18.9561, 0.00396305/step Wall: 18.9561, 0.00396305/step, 8.80677e-05 hours remaining, 107.445312 MB of memory in use. ENERGY: 4720 233.8105 772.8042 1745.1293 30.8490 -18.2385 -1258.6207 72.7212 0.0000 571.9088 2150.3638 63.1689 1578.4551 2156.3984 63.0227 PRESSURE: 4760 0 0 0 0 0 0 0 0 0 GPRESSURE: 4760 0 0 0 0 0 0 0 0 0 PRESSAVG: 4760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4760 0 0 0 0 0 0 0 0 0 TIMING: 4760 CPU: 19.1159, 0.00399635/step Wall: 19.1159, 0.00399632/step, 4.44036e-05 hours remaining, 107.445312 MB of memory in use. ENERGY: 4760 228.4250 767.8666 1743.6311 32.4952 -18.2399 -1248.8007 71.9099 0.0000 569.2963 2146.5835 62.8804 1577.2872 2153.6757 63.0193 PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 PRESSAVG: 4800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4800 0 0 0 0 0 0 0 0 0 TIMING: 4800 CPU: 19.2742, 0.00395772/step Wall: 19.2742, 0.00395775/step, 0 hours remaining, 107.445312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4800 231.3668 772.6368 1738.6469 31.7350 -17.7820 -1255.9986 70.6522 0.0000 578.8851 2150.1423 63.9395 1571.2571 2156.3280 63.0875 TCL: Setting parameter langevintemp to 67 TCL: Running for 600 steps PRESSURE: 4800 0 0 0 0 0 0 0 0 0 GPRESSURE: 4800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 4800 231.3668 772.6368 1738.6469 31.7350 -17.7820 -1255.9986 70.6522 0.0000 578.8760 2150.1332 63.9385 1571.2571 2156.6431 63.9385 PRESSURE: 4840 0 0 0 0 0 0 0 0 0 GPRESSURE: 4840 0 0 0 0 0 0 0 0 0 PRESSAVG: 4840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4840 CPU: 19.4382, 0.00395787/step Wall: 19.4382, 0.00395787/step, 0.000615669 hours remaining, 107.445312 MB of memory in use. ENERGY: 4840 239.6700 774.2194 1738.8535 30.6836 -18.0933 -1260.5528 73.4483 0.0000 578.8842 2157.1130 63.9394 1578.2288 2164.3520 63.6187 PRESSURE: 4880 0 0 0 0 0 0 0 0 0 GPRESSURE: 4880 0 0 0 0 0 0 0 0 0 PRESSAVG: 4880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4880 CPU: 19.5967, 0.0039616/step Wall: 19.5967, 0.0039616/step, 0.000572232 hours remaining, 107.445312 MB of memory in use. ENERGY: 4880 239.0509 760.9994 1740.4707 27.1294 -18.1121 -1248.3764 70.9857 0.0000 589.8377 2161.9853 65.1492 1572.1476 2168.4660 64.2509 PRESSURE: 4920 0 0 0 0 0 0 0 0 0 GPRESSURE: 4920 0 0 0 0 0 0 0 0 0 PRESSAVG: 4920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4920 CPU: 19.7552, 0.00396207/step Wall: 19.7552, 0.00396207/step, 0.000528276 hours remaining, 107.453125 MB of memory in use. ENERGY: 4920 242.5606 754.7244 1756.1270 28.2896 -18.0066 -1247.1817 72.3364 0.0000 578.6668 2167.5164 63.9154 1588.8496 2174.0625 64.0805 PRESSURE: 4960 0 0 0 0 0 0 0 0 0 GPRESSURE: 4960 0 0 0 0 0 0 0 0 0 PRESSAVG: 4960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 4960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 4960 CPU: 19.9137, 0.0039632/step Wall: 19.9137, 0.0039632/step, 0.000484391 hours remaining, 107.453125 MB of memory in use. ENERGY: 4960 250.1863 753.5992 1756.8778 28.3220 -17.8505 -1247.3233 76.0382 0.0000 574.1759 2174.0256 63.4193 1599.8498 2180.2999 64.3000 PRESSURE: 5000 0 0 0 0 0 0 0 0 0 GPRESSURE: 5000 0 0 0 0 0 0 0 0 0 PRESSAVG: 5000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5000 CPU: 20.074, 0.00400655/step Wall: 20.074, 0.00400655/step, 0.000445173 hours remaining, 107.453125 MB of memory in use. ENERGY: 5000 236.2318 764.9579 1746.2226 32.3403 -17.9575 -1251.4553 76.3236 0.0000 582.2168 2168.8801 64.3075 1586.6633 2175.8168 64.0739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 5000 WRITING COORDINATES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART COORDINATES The last position output (seq=5000) takes 0.010 seconds, 107.453 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.009 seconds, 107.453 MB of memory in use PRESSURE: 5040 0 0 0 0 0 0 0 0 0 GPRESSURE: 5040 0 0 0 0 0 0 0 0 0 PRESSAVG: 5040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5040 CPU: 20.2708, 0.00492002/step Wall: 20.2708, 0.00492002/step, 0.000492002 hours remaining, 107.453125 MB of memory in use. ENERGY: 5040 234.9002 767.3222 1745.0643 29.1713 -18.1671 -1261.9273 74.5331 0.0000 595.4262 2166.3230 65.7665 1570.8968 2173.8702 64.2987 PRESSURE: 5080 0 0 0 0 0 0 0 0 0 GPRESSURE: 5080 0 0 0 0 0 0 0 0 0 PRESSAVG: 5080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5080 CPU: 20.4291, 0.0039589/step Wall: 20.4291, 0.0039589/step, 0.000351902 hours remaining, 107.453125 MB of memory in use. ENERGY: 5080 244.7145 760.6312 1751.1342 30.7573 -18.0291 -1246.2687 73.1588 0.0000 577.6047 2173.7027 63.7980 1596.0980 2180.3132 64.4355 PRESSURE: 5120 0 0 0 0 0 0 0 0 0 GPRESSURE: 5120 0 0 0 0 0 0 0 0 0 PRESSAVG: 5120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5120 CPU: 20.5877, 0.0039638/step Wall: 20.5877, 0.0039638/step, 0.000308295 hours remaining, 107.453125 MB of memory in use. ENERGY: 5120 232.0685 786.9577 1740.5355 32.2078 -18.3815 -1256.3921 70.1828 0.0000 588.3142 2175.4928 64.9809 1587.1786 2182.1640 64.7767 PRESSURE: 5160 0 0 0 0 0 0 0 0 0 GPRESSURE: 5160 0 0 0 0 0 0 0 0 0 PRESSAVG: 5160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5160 CPU: 20.7462, 0.00396318/step Wall: 20.7462, 0.00396318/step, 0.000264212 hours remaining, 107.453125 MB of memory in use. ENERGY: 5160 247.2334 770.4521 1737.5081 31.0554 -17.8054 -1240.7392 76.5591 0.0000 575.9464 2180.2098 63.6149 1604.2634 2186.6749 65.0218 PRESSURE: 5200 0 0 0 0 0 0 0 0 0 GPRESSURE: 5200 0 0 0 0 0 0 0 0 0 PRESSAVG: 5200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5200 0 0 0 0 0 0 0 0 0 TIMING: 5200 CPU: 20.9047, 0.00396135/step Wall: 20.9047, 0.00396135/step, 0.000220075 hours remaining, 107.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5200 241.0349 779.9492 1740.8317 28.5104 -18.5748 -1255.8172 77.7708 0.0000 590.7064 2184.4113 65.2452 1593.7049 2191.0643 65.1797 PRESSURE: 5240 0 0 0 0 0 0 0 0 0 GPRESSURE: 5240 0 0 0 0 0 0 0 0 0 PRESSAVG: 5240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5240 0 0 0 0 0 0 0 0 0 TIMING: 5240 CPU: 21.0646, 0.00399942/step Wall: 21.0646, 0.00399942/step, 0.000177752 hours remaining, 107.453125 MB of memory in use. ENERGY: 5240 224.6539 781.7452 1740.4336 31.6605 -18.6248 -1243.7867 75.7755 0.0000 588.0994 2179.9567 64.9572 1591.8573 2186.3897 64.8833 PRESSURE: 5280 0 0 0 0 0 0 0 0 0 GPRESSURE: 5280 0 0 0 0 0 0 0 0 0 PRESSAVG: 5280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5280 0 0 0 0 0 0 0 0 0 TIMING: 5280 CPU: 21.2231, 0.00396068/step Wall: 21.2231, 0.00396068/step, 0.000132023 hours remaining, 107.453125 MB of memory in use. ENERGY: 5280 243.4121 762.2963 1737.9600 31.2621 -17.7709 -1244.1152 75.9264 0.0000 590.4812 2179.4519 65.2203 1588.9708 2186.6169 65.1069 PRESSURE: 5320 0 0 0 0 0 0 0 0 0 GPRESSURE: 5320 0 0 0 0 0 0 0 0 0 PRESSAVG: 5320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5320 0 0 0 0 0 0 0 0 0 TIMING: 5320 CPU: 21.3815, 0.00396103/step Wall: 21.3815, 0.00396103/step, 8.80228e-05 hours remaining, 107.453125 MB of memory in use. ENERGY: 5320 229.5602 758.7498 1744.4158 31.4787 -17.4183 -1236.7697 78.7607 0.0000 597.2869 2186.0640 65.9720 1588.7771 2193.0555 64.7780 PRESSURE: 5360 0 0 0 0 0 0 0 0 0 GPRESSURE: 5360 0 0 0 0 0 0 0 0 0 PRESSAVG: 5360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5360 0 0 0 0 0 0 0 0 0 TIMING: 5360 CPU: 21.5399, 0.0039608/step Wall: 21.5399, 0.0039608/step, 4.40089e-05 hours remaining, 107.453125 MB of memory in use. ENERGY: 5360 240.3714 781.8348 1743.8758 26.9156 -18.5921 -1251.4603 74.3195 0.0000 585.7688 2183.0335 64.6998 1597.2647 2189.7804 65.2902 PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 PRESSAVG: 5400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5400 0 0 0 0 0 0 0 0 0 TIMING: 5400 CPU: 21.6981, 0.00395345/step Wall: 21.6981, 0.00395345/step, 0 hours remaining, 107.453125 MB of memory in use. ENERGY: 5400 238.2029 774.2020 1750.4056 32.2865 -18.5960 -1256.8921 71.3420 0.0000 598.4248 2189.3757 66.0977 1590.9508 2195.9659 65.7816 TCL: Setting parameter langevintemp to 68 TCL: Running for 600 steps PRESSURE: 5400 0 0 0 0 0 0 0 0 0 GPRESSURE: 5400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 5400 238.2029 774.2020 1750.4056 32.2865 -18.5960 -1256.8921 71.3420 0.0000 598.4154 2189.3662 66.0966 1590.9508 2196.0901 66.0966 PRESSURE: 5440 0 0 0 0 0 0 0 0 0 GPRESSURE: 5440 0 0 0 0 0 0 0 0 0 PRESSAVG: 5440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5440 CPU: 21.8621, 0.00395782/step Wall: 21.8621, 0.00395782/step, 0.000615661 hours remaining, 107.453125 MB of memory in use. ENERGY: 5440 238.0913 761.6671 1749.8751 29.6615 -18.3995 -1234.5161 70.7820 0.0000 585.3651 2182.5264 64.6552 1597.1614 2188.6203 65.4699 PRESSURE: 5480 0 0 0 0 0 0 0 0 0 GPRESSURE: 5480 0 0 0 0 0 0 0 0 0 PRESSAVG: 5480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5480 CPU: 22.022, 0.00399845/step Wall: 22.022, 0.00399845/step, 0.000577554 hours remaining, 107.453125 MB of memory in use. ENERGY: 5480 233.9440 757.9073 1742.7294 29.8428 -17.3364 -1236.0240 74.7317 0.0000 589.6702 2175.4648 65.1307 1585.7946 2183.5590 65.0698 PRESSURE: 5520 0 0 0 0 0 0 0 0 0 GPRESSURE: 5520 0 0 0 0 0 0 0 0 0 PRESSAVG: 5520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5520 CPU: 22.1804, 0.00396063/step Wall: 22.1804, 0.00396063/step, 0.000528084 hours remaining, 107.453125 MB of memory in use. ENERGY: 5520 248.8819 779.7153 1732.9917 31.9387 -17.8856 -1253.5793 73.9566 0.0000 589.3990 2185.4183 65.1008 1596.0193 2192.2813 64.9426 PRESSURE: 5560 0 0 0 0 0 0 0 0 0 GPRESSURE: 5560 0 0 0 0 0 0 0 0 0 PRESSAVG: 5560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5560 CPU: 22.3389, 0.00396143/step Wall: 22.3389, 0.00396143/step, 0.000484174 hours remaining, 107.453125 MB of memory in use. ENERGY: 5560 241.5774 789.4247 1732.5191 28.6689 -17.8757 -1251.6779 72.6262 0.0000 595.9030 2191.1656 65.8191 1595.2626 2197.9176 65.6817 PRESSURE: 5600 0 0 0 0 0 0 0 0 0 GPRESSURE: 5600 0 0 0 0 0 0 0 0 0 PRESSAVG: 5600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5600 CPU: 22.4975, 0.0039648/step Wall: 22.4975, 0.00396477/step, 0.00044053 hours remaining, 107.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 5600 241.8214 770.3023 1736.6202 28.8620 -17.6484 -1243.5753 69.2287 0.0000 602.7258 2188.3365 66.5727 1585.6107 2196.0265 65.4896 PRESSURE: 5640 0 0 0 0 0 0 0 0 0 GPRESSURE: 5640 0 0 0 0 0 0 0 0 0 PRESSAVG: 5640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5640 CPU: 22.6559, 0.00396135/step Wall: 22.6559, 0.00396138/step, 0.000396138 hours remaining, 107.453125 MB of memory in use. ENERGY: 5640 240.0884 775.1880 1742.0274 28.8705 -17.6178 -1245.7862 72.8503 0.0000 596.5729 2192.1935 65.8931 1595.6206 2199.1349 65.4829 PRESSURE: 5680 0 0 0 0 0 0 0 0 0 GPRESSURE: 5680 0 0 0 0 0 0 0 0 0 PRESSAVG: 5680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5680 CPU: 22.8143, 0.00396003/step Wall: 22.8143, 0.00396003/step, 0.000352002 hours remaining, 107.453125 MB of memory in use. ENERGY: 5680 247.2228 765.6411 1741.2559 31.2423 -17.4393 -1245.1099 73.2821 0.0000 596.2101 2192.3050 65.8531 1596.0949 2200.0341 65.5890 PRESSURE: 5720 0 0 0 0 0 0 0 0 0 GPRESSURE: 5720 0 0 0 0 0 0 0 0 0 PRESSAVG: 5720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5720 CPU: 22.9728, 0.00396275/step Wall: 22.9728, 0.00396275/step, 0.000308214 hours remaining, 107.453125 MB of memory in use. ENERGY: 5720 247.1034 761.4824 1737.9552 32.2403 -18.0180 -1235.0826 73.2540 0.0000 592.0316 2190.9663 65.3915 1598.9347 2197.5839 66.0326 PRESSURE: 5760 0 0 0 0 0 0 0 0 0 GPRESSURE: 5760 0 0 0 0 0 0 0 0 0 PRESSAVG: 5760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 5760 CPU: 23.1327, 0.003997/step Wall: 23.1327, 0.003997/step, 0.000266467 hours remaining, 107.453125 MB of memory in use. ENERGY: 5760 240.3949 764.2828 1745.7210 31.1932 -17.4149 -1252.8344 76.5515 0.0000 601.3587 2189.2528 66.4217 1587.8941 2196.2325 65.4634 PRESSURE: 5800 0 0 0 0 0 0 0 0 0 GPRESSURE: 5800 0 0 0 0 0 0 0 0 0 PRESSAVG: 5800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5800 0 0 0 0 0 0 0 0 0 TIMING: 5800 CPU: 23.2911, 0.00395983/step Wall: 23.2911, 0.00395983/step, 0.00021999 hours remaining, 107.453125 MB of memory in use. ENERGY: 5800 238.0783 780.8885 1735.6094 32.4414 -17.1417 -1245.2882 75.1732 0.0000 590.6626 2190.4235 65.2403 1599.7609 2197.2780 65.4534 PRESSURE: 5840 0 0 0 0 0 0 0 0 0 GPRESSURE: 5840 0 0 0 0 0 0 0 0 0 PRESSAVG: 5840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5840 0 0 0 0 0 0 0 0 0 TIMING: 5840 CPU: 23.4496, 0.00396147/step Wall: 23.4496, 0.00396145/step, 0.000176064 hours remaining, 107.453125 MB of memory in use. ENERGY: 5840 237.6312 772.6440 1747.6472 29.0170 -16.5980 -1238.7674 73.7957 0.0000 588.2101 2193.5798 64.9694 1605.3697 2200.2597 65.5864 PRESSURE: 5880 0 0 0 0 0 0 0 0 0 GPRESSURE: 5880 0 0 0 0 0 0 0 0 0 PRESSAVG: 5880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5880 0 0 0 0 0 0 0 0 0 TIMING: 5880 CPU: 23.6083, 0.00396765/step Wall: 23.6083, 0.00396767/step, 0.000132256 hours remaining, 107.453125 MB of memory in use. ENERGY: 5880 248.8437 768.0477 1737.1584 31.6176 -17.8779 -1251.9530 74.1868 0.0000 608.2472 2198.2706 67.1826 1590.0233 2205.5759 66.0230 PRESSURE: 5920 0 0 0 0 0 0 0 0 0 GPRESSURE: 5920 0 0 0 0 0 0 0 0 0 PRESSAVG: 5920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5920 0 0 0 0 0 0 0 0 0 TIMING: 5920 CPU: 23.7671, 0.0039692/step Wall: 23.7671, 0.0039692/step, 8.82044e-05 hours remaining, 107.453125 MB of memory in use. ENERGY: 5920 230.5309 768.8154 1752.0652 32.1240 -17.9151 -1253.4931 74.4411 0.0000 617.7860 2204.3544 68.2362 1586.5684 2211.8038 66.5818 PRESSURE: 5960 0 0 0 0 0 0 0 0 0 GPRESSURE: 5960 0 0 0 0 0 0 0 0 0 PRESSAVG: 5960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 5960 0 0 0 0 0 0 0 0 0 TIMING: 5960 CPU: 23.9256, 0.00396253/step Wall: 23.9256, 0.00396253/step, 4.40281e-05 hours remaining, 107.453125 MB of memory in use. ENERGY: 5960 238.3223 798.3357 1741.4239 31.8634 -18.0945 -1254.5826 74.5589 0.0000 593.6110 2205.4379 65.5660 1611.8270 2211.9686 66.3079 PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 PRESSAVG: 6000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6000 0 0 0 0 0 0 0 0 0 TIMING: 6000 CPU: 24.0851, 0.00398885/step Wall: 24.0851, 0.00398885/step, 0 hours remaining, 107.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 239.5988 783.0755 1752.1940 31.7750 -18.4692 -1249.3936 73.6933 0.0000 590.9010 2203.3748 65.2667 1612.4738 2210.2628 66.4160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 6000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 6000 WRITING COORDINATES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART COORDINATES The last position output (seq=6000) takes 0.010 seconds, 107.453 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 6000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 69 TCL: Running for 600 steps PRESSURE: 6000 0 0 0 0 0 0 0 0 0 GPRESSURE: 6000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6000 239.5988 783.0755 1752.1940 31.7750 -18.4692 -1249.3936 73.6933 0.0000 590.8916 2203.3654 65.2656 1612.4738 2210.4911 65.2656 PRESSURE: 6040 0 0 0 0 0 0 0 0 0 GPRESSURE: 6040 0 0 0 0 0 0 0 0 0 PRESSAVG: 6040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6040 CPU: 24.2864, 0.00396055/step Wall: 24.2864, 0.00396053/step, 0.000616082 hours remaining, 107.453125 MB of memory in use. ENERGY: 6040 245.2629 769.7610 1747.8023 27.4449 -18.5475 -1250.2738 72.8110 0.0000 603.8289 2198.0897 66.6946 1594.2608 2205.7084 66.3152 PRESSURE: 6080 0 0 0 0 0 0 0 0 0 GPRESSURE: 6080 0 0 0 0 0 0 0 0 0 PRESSAVG: 6080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6080 CPU: 24.4449, 0.00396215/step Wall: 24.4449, 0.00396217/step, 0.000572314 hours remaining, 107.453125 MB of memory in use. ENERGY: 6080 240.2689 778.3681 1745.0664 29.4851 -17.6383 -1250.5192 75.9308 0.0000 604.7910 2205.7528 66.8009 1600.9618 2213.0473 66.2005 PRESSURE: 6120 0 0 0 0 0 0 0 0 0 GPRESSURE: 6120 0 0 0 0 0 0 0 0 0 PRESSAVG: 6120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6120 CPU: 24.6035, 0.003966/step Wall: 24.6035, 0.003966/step, 0.0005288 hours remaining, 107.453125 MB of memory in use. ENERGY: 6120 250.6780 765.6632 1752.6527 31.9648 -17.2941 -1250.6263 77.4624 0.0000 599.8900 2210.3905 66.2595 1610.5005 2217.0822 66.1844 PRESSURE: 6160 0 0 0 0 0 0 0 0 0 GPRESSURE: 6160 0 0 0 0 0 0 0 0 0 PRESSAVG: 6160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6160 CPU: 24.7619, 0.00396017/step Wall: 24.7619, 0.00396017/step, 0.000484021 hours remaining, 107.453125 MB of memory in use. ENERGY: 6160 234.0761 787.6721 1742.6172 32.9942 -17.6027 -1255.0779 78.2180 0.0000 608.7875 2211.6844 67.2423 1602.8969 2218.8901 66.8103 PRESSURE: 6200 0 0 0 0 0 0 0 0 0 GPRESSURE: 6200 0 0 0 0 0 0 0 0 0 PRESSAVG: 6200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6200 CPU: 24.9203, 0.00395988/step Wall: 24.9203, 0.00395988/step, 0.000439986 hours remaining, 107.453125 MB of memory in use. ENERGY: 6200 229.7398 779.6821 1741.5557 31.2370 -17.9486 -1233.5457 75.7026 0.0000 603.4881 2209.9111 66.6569 1606.4230 2216.8653 66.8016 PRESSURE: 6240 0 0 0 0 0 0 0 0 0 GPRESSURE: 6240 0 0 0 0 0 0 0 0 0 PRESSAVG: 6240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6240 CPU: 25.0801, 0.00399308/step Wall: 25.0801, 0.00399308/step, 0.000399308 hours remaining, 107.453125 MB of memory in use. ENERGY: 6240 242.0612 773.1640 1757.8502 33.5467 -18.3185 -1245.3304 74.8738 0.0000 589.7857 2207.6327 65.1435 1617.8470 2214.1472 66.5467 PRESSURE: 6280 0 0 0 0 0 0 0 0 0 GPRESSURE: 6280 0 0 0 0 0 0 0 0 0 PRESSAVG: 6280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6280 CPU: 25.2385, 0.00396167/step Wall: 25.2385, 0.00396167/step, 0.000352148 hours remaining, 107.453125 MB of memory in use. ENERGY: 6280 227.1845 776.6776 1736.6797 31.3899 -17.7823 -1230.4039 71.2086 0.0000 612.7179 2207.6719 67.6764 1594.9540 2215.1547 66.9856 PRESSURE: 6320 0 0 0 0 0 0 0 0 0 GPRESSURE: 6320 0 0 0 0 0 0 0 0 0 PRESSAVG: 6320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6320 CPU: 25.3969, 0.00395958/step Wall: 25.3969, 0.00395958/step, 0.000307967 hours remaining, 107.453125 MB of memory in use. ENERGY: 6320 237.3434 777.7084 1744.6804 33.0914 -17.6737 -1243.2492 69.9890 0.0000 603.5126 2205.4023 66.6596 1601.8897 2212.8231 67.3524 PRESSURE: 6360 0 0 0 0 0 0 0 0 0 GPRESSURE: 6360 0 0 0 0 0 0 0 0 0 PRESSAVG: 6360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6360 CPU: 25.5555, 0.00396577/step Wall: 25.5555, 0.00396577/step, 0.000264385 hours remaining, 107.453125 MB of memory in use. ENERGY: 6360 252.4057 776.8235 1743.7432 30.7883 -17.2570 -1251.5641 69.9211 0.0000 603.1637 2208.0243 66.6211 1604.8606 2215.6599 66.7791 PRESSURE: 6400 0 0 0 0 0 0 0 0 0 GPRESSURE: 6400 0 0 0 0 0 0 0 0 0 PRESSAVG: 6400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6400 0 0 0 0 0 0 0 0 0 TIMING: 6400 CPU: 25.714, 0.00396028/step Wall: 25.714, 0.00396028/step, 0.000220015 hours remaining, 107.453125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6400 232.9113 784.7811 1744.7643 30.6596 -17.2532 -1246.5468 71.0727 0.0000 613.1866 2213.5756 67.7282 1600.3890 2220.7876 66.8281 PRESSURE: 6440 0 0 0 0 0 0 0 0 0 GPRESSURE: 6440 0 0 0 0 0 0 0 0 0 PRESSAVG: 6440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6440 0 0 0 0 0 0 0 0 0 TIMING: 6440 CPU: 25.8723, 0.00395745/step Wall: 25.8723, 0.00395745/step, 0.000175887 hours remaining, 107.457031 MB of memory in use. ENERGY: 6440 244.3886 779.8927 1738.6413 34.4570 -17.0755 -1247.1876 76.7813 0.0000 605.9557 2215.8534 66.9295 1609.8977 2222.8166 67.0306 PRESSURE: 6480 0 0 0 0 0 0 0 0 0 GPRESSURE: 6480 0 0 0 0 0 0 0 0 0 PRESSAVG: 6480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6480 0 0 0 0 0 0 0 0 0 TIMING: 6480 CPU: 26.0318, 0.00398893/step Wall: 26.0318, 0.00398893/step, 0.000132964 hours remaining, 107.457031 MB of memory in use. ENERGY: 6480 248.9968 767.2846 1732.5592 27.7231 -17.5433 -1234.4386 75.2058 0.0000 614.9770 2214.7646 67.9259 1599.7877 2222.4502 66.9747 PRESSURE: 6520 0 0 0 0 0 0 0 0 0 GPRESSURE: 6520 0 0 0 0 0 0 0 0 0 PRESSAVG: 6520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6520 0 0 0 0 0 0 0 0 0 TIMING: 6520 CPU: 26.1903, 0.00396225/step Wall: 26.1903, 0.00396225/step, 8.805e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 6520 234.3091 784.8410 1739.0753 30.6336 -17.3656 -1235.0879 77.1954 0.0000 602.8917 2216.4925 66.5911 1613.6008 2223.3443 67.1986 PRESSURE: 6560 0 0 0 0 0 0 0 0 0 GPRESSURE: 6560 0 0 0 0 0 0 0 0 0 PRESSAVG: 6560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6560 0 0 0 0 0 0 0 0 0 TIMING: 6560 CPU: 26.3486, 0.00395795/step Wall: 26.3486, 0.00395795/step, 4.39772e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 6560 226.7814 801.3162 1744.2432 31.6759 -17.5545 -1246.7643 75.8755 0.0000 597.0947 2212.6682 65.9508 1615.5735 2219.9672 66.3793 PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 PRESSAVG: 6600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6600 0 0 0 0 0 0 0 0 0 TIMING: 6600 CPU: 26.5069, 0.00395617/step Wall: 26.5069, 0.00395617/step, 0 hours remaining, 107.457031 MB of memory in use. ENERGY: 6600 237.9865 784.7111 1738.0739 32.7021 -18.2758 -1241.2215 74.2680 0.0000 611.5077 2219.7520 67.5427 1608.2443 2227.2467 66.9340 TCL: Setting parameter langevintemp to 70 TCL: Running for 600 steps PRESSURE: 6600 0 0 0 0 0 0 0 0 0 GPRESSURE: 6600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 6600 237.9865 784.7111 1738.0739 32.7021 -18.2758 -1241.2215 74.2680 0.0000 611.4979 2219.7422 67.5416 1608.2443 2226.9512 67.5416 PRESSURE: 6640 0 0 0 0 0 0 0 0 0 GPRESSURE: 6640 0 0 0 0 0 0 0 0 0 PRESSAVG: 6640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6640 CPU: 26.671, 0.00395955/step Wall: 26.671, 0.00395955/step, 0.00061593 hours remaining, 107.457031 MB of memory in use. ENERGY: 6640 242.7731 775.2635 1733.8195 32.7080 -17.8514 -1239.5342 72.9347 0.0000 617.1525 2217.2657 68.1662 1600.1132 2224.2892 67.6075 PRESSURE: 6680 0 0 0 0 0 0 0 0 0 GPRESSURE: 6680 0 0 0 0 0 0 0 0 0 PRESSAVG: 6680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6680 CPU: 26.8293, 0.0039591/step Wall: 26.8293, 0.0039591/step, 0.00057187 hours remaining, 107.457031 MB of memory in use. ENERGY: 6680 231.4940 777.1126 1748.8921 36.2273 -17.9410 -1243.1458 72.0597 0.0000 618.7086 2223.4073 68.3381 1604.6987 2231.3092 67.7977 PRESSURE: 6720 0 0 0 0 0 0 0 0 0 GPRESSURE: 6720 0 0 0 0 0 0 0 0 0 PRESSAVG: 6720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6720 CPU: 26.9879, 0.00396523/step Wall: 26.9879, 0.00396523/step, 0.000528697 hours remaining, 107.457031 MB of memory in use. ENERGY: 6720 247.6493 776.0869 1752.5003 31.1244 -17.5486 -1239.3926 72.2603 0.0000 600.5513 2223.2313 66.3326 1622.6800 2230.3213 67.5487 PRESSURE: 6760 0 0 0 0 0 0 0 0 0 GPRESSURE: 6760 0 0 0 0 0 0 0 0 0 PRESSAVG: 6760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6760 CPU: 27.1485, 0.0040148/step Wall: 27.1485, 0.0040148/step, 0.000490697 hours remaining, 107.457031 MB of memory in use. ENERGY: 6760 250.3154 774.1180 1758.5902 30.7389 -17.5770 -1251.2409 72.4388 0.0000 608.5914 2225.9749 67.2206 1617.3835 2232.7947 67.2818 PRESSURE: 6800 0 0 0 0 0 0 0 0 0 GPRESSURE: 6800 0 0 0 0 0 0 0 0 0 PRESSAVG: 6800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6800 CPU: 27.3069, 0.00396028/step Wall: 27.3069, 0.00396028/step, 0.000440031 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 6800 232.0221 791.5128 1739.4077 31.4192 -17.9834 -1247.7052 73.2679 0.0000 620.4560 2222.3972 68.5311 1601.9412 2230.5544 67.5753 PRESSURE: 6840 0 0 0 0 0 0 0 0 0 GPRESSURE: 6840 0 0 0 0 0 0 0 0 0 PRESSAVG: 6840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6840 CPU: 27.4654, 0.0039623/step Wall: 27.4654, 0.0039623/step, 0.00039623 hours remaining, 107.457031 MB of memory in use. ENERGY: 6840 249.2144 801.4365 1743.5789 30.6287 -17.9532 -1250.4217 72.1580 0.0000 595.1166 2223.7582 65.7323 1628.6416 2230.3227 67.4978 PRESSURE: 6880 0 0 0 0 0 0 0 0 0 GPRESSURE: 6880 0 0 0 0 0 0 0 0 0 PRESSAVG: 6880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6880 CPU: 27.6239, 0.00396258/step Wall: 27.6239, 0.00396258/step, 0.000352229 hours remaining, 107.457031 MB of memory in use. ENERGY: 6880 247.2872 779.8898 1740.2505 31.2720 -17.5198 -1235.9593 74.5765 0.0000 606.1565 2225.9534 66.9517 1619.7969 2232.9377 67.6482 PRESSURE: 6920 0 0 0 0 0 0 0 0 0 GPRESSURE: 6920 0 0 0 0 0 0 0 0 0 PRESSAVG: 6920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6920 CPU: 27.7823, 0.00396037/step Wall: 27.7823, 0.00396037/step, 0.000308029 hours remaining, 107.457031 MB of memory in use. ENERGY: 6920 242.6975 774.3692 1755.1572 32.1477 -17.9437 -1244.5868 77.1993 0.0000 603.9094 2222.9499 66.7035 1619.0405 2230.2107 67.2875 PRESSURE: 6960 0 0 0 0 0 0 0 0 0 GPRESSURE: 6960 0 0 0 0 0 0 0 0 0 PRESSAVG: 6960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 6960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 6960 CPU: 27.9407, 0.00395925/step Wall: 27.9407, 0.00395925/step, 0.00026395 hours remaining, 107.457031 MB of memory in use. ENERGY: 6960 244.3307 784.2881 1736.8129 31.9595 -18.3299 -1242.2896 75.6555 0.0000 613.0785 2225.5057 67.7162 1612.4271 2233.0499 67.2446 PRESSURE: 7000 0 0 0 0 0 0 0 0 0 GPRESSURE: 7000 0 0 0 0 0 0 0 0 0 PRESSAVG: 7000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7000 0 0 0 0 0 0 0 0 0 TIMING: 7000 CPU: 28.1008, 0.0040032/step Wall: 28.1008, 0.0040032/step, 0.0002224 hours remaining, 107.457031 MB of memory in use. ENERGY: 7000 239.4275 772.2816 1741.3015 32.6077 -18.3631 -1229.5466 70.4951 0.0000 618.4923 2226.6961 68.3142 1608.2038 2233.7704 68.1651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 7000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 7000 WRITING COORDINATES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART COORDINATES The last position output (seq=7000) takes 0.011 seconds, 107.457 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 7000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 7040 0 0 0 0 0 0 0 0 0 GPRESSURE: 7040 0 0 0 0 0 0 0 0 0 PRESSAVG: 7040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7040 0 0 0 0 0 0 0 0 0 TIMING: 7040 CPU: 28.2939, 0.0048261/step Wall: 28.2939, 0.0048261/step, 0.000214493 hours remaining, 107.457031 MB of memory in use. ENERGY: 7040 238.8956 787.0858 1744.3956 32.5780 -17.7993 -1245.4550 75.0055 0.0000 611.5674 2226.2736 67.5493 1614.7062 2233.6847 68.0798 PRESSURE: 7080 0 0 0 0 0 0 0 0 0 GPRESSURE: 7080 0 0 0 0 0 0 0 0 0 PRESSAVG: 7080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7080 0 0 0 0 0 0 0 0 0 TIMING: 7080 CPU: 28.4524, 0.00396325/step Wall: 28.4524, 0.00396325/step, 0.000132108 hours remaining, 107.457031 MB of memory in use. ENERGY: 7080 237.0195 782.2360 1742.2194 33.9863 -18.2406 -1236.0475 74.7903 0.0000 614.7782 2230.7416 67.9040 1615.9634 2238.5441 67.4097 PRESSURE: 7120 0 0 0 0 0 0 0 0 0 GPRESSURE: 7120 0 0 0 0 0 0 0 0 0 PRESSAVG: 7120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7120 0 0 0 0 0 0 0 0 0 TIMING: 7120 CPU: 28.611, 0.00396425/step Wall: 28.611, 0.00396425/step, 8.80945e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 7120 245.1259 799.1147 1742.1600 30.1098 -17.8861 -1248.1365 72.4604 0.0000 612.8426 2235.7909 67.6902 1622.9482 2242.6263 68.1381 PRESSURE: 7160 0 0 0 0 0 0 0 0 0 GPRESSURE: 7160 0 0 0 0 0 0 0 0 0 PRESSAVG: 7160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7160 0 0 0 0 0 0 0 0 0 TIMING: 7160 CPU: 28.7695, 0.00396212/step Wall: 28.7695, 0.00396212/step, 4.40236e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 7160 236.9818 778.8803 1748.6848 30.7745 -18.0023 -1233.0548 72.2728 0.0000 624.1974 2240.7346 68.9443 1616.5371 2248.2454 68.3118 PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 PRESSAVG: 7200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7200 0 0 0 0 0 0 0 0 0 TIMING: 7200 CPU: 28.9278, 0.00395833/step Wall: 28.9278, 0.00395833/step, 0 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7200 249.2263 793.9389 1752.4131 33.8573 -18.5999 -1264.4553 74.4082 0.0000 627.4881 2248.2767 69.3078 1620.7886 2256.4315 68.4535 TCL: Setting parameter langevintemp to 71 TCL: Running for 600 steps PRESSURE: 7200 0 0 0 0 0 0 0 0 0 GPRESSURE: 7200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7200 249.2263 793.9389 1752.4131 33.8573 -18.5999 -1264.4553 74.4082 0.0000 627.4785 2248.2671 69.3067 1620.7886 2255.9684 69.3067 PRESSURE: 7240 0 0 0 0 0 0 0 0 0 GPRESSURE: 7240 0 0 0 0 0 0 0 0 0 PRESSAVG: 7240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7240 CPU: 29.0935, 0.00400023/step Wall: 29.0935, 0.00400023/step, 0.000622258 hours remaining, 107.457031 MB of memory in use. ENERGY: 7240 244.5798 780.4750 1745.4756 30.7664 -18.0285 -1243.1448 76.1942 0.0000 625.8606 2242.1783 69.1280 1616.3177 2250.6869 69.1411 PRESSURE: 7280 0 0 0 0 0 0 0 0 0 GPRESSURE: 7280 0 0 0 0 0 0 0 0 0 PRESSAVG: 7280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7280 CPU: 29.2521, 0.00396412/step Wall: 29.2521, 0.00396412/step, 0.000572595 hours remaining, 107.457031 MB of memory in use. ENERGY: 7280 244.6960 802.2905 1739.3457 30.6017 -17.5473 -1249.2347 74.6584 0.0000 616.1922 2241.0024 68.0601 1624.8102 2247.5977 68.5871 PRESSURE: 7320 0 0 0 0 0 0 0 0 0 GPRESSURE: 7320 0 0 0 0 0 0 0 0 0 PRESSAVG: 7320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7320 CPU: 29.4108, 0.00396733/step Wall: 29.4108, 0.00396733/step, 0.000528977 hours remaining, 107.457031 MB of memory in use. ENERGY: 7320 234.6813 789.3204 1745.7689 28.3480 -17.4201 -1235.8113 75.1265 0.0000 617.5942 2237.6078 68.2150 1620.0136 2245.4300 68.1178 PRESSURE: 7360 0 0 0 0 0 0 0 0 0 GPRESSURE: 7360 0 0 0 0 0 0 0 0 0 PRESSAVG: 7360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7360 CPU: 29.5694, 0.0039656/step Wall: 29.5694, 0.00396557/step, 0.000484681 hours remaining, 107.457031 MB of memory in use. ENERGY: 7360 240.8759 777.8084 1741.5477 35.8455 -17.5729 -1243.4708 73.9253 0.0000 623.0588 2232.0179 68.8186 1608.9591 2240.2990 68.1956 PRESSURE: 7400 0 0 0 0 0 0 0 0 0 GPRESSURE: 7400 0 0 0 0 0 0 0 0 0 PRESSAVG: 7400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7400 CPU: 29.7279, 0.00396303/step Wall: 29.7279, 0.00396302/step, 0.000440336 hours remaining, 107.457031 MB of memory in use. ENERGY: 7400 244.2169 792.8065 1745.2344 32.0490 -18.0560 -1251.1094 77.8130 0.0000 617.1995 2240.1540 68.1714 1622.9544 2248.1107 67.8254 PRESSURE: 7440 0 0 0 0 0 0 0 0 0 GPRESSURE: 7440 0 0 0 0 0 0 0 0 0 PRESSAVG: 7440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7440 CPU: 29.8864, 0.00396217/step Wall: 29.8864, 0.0039622/step, 0.00039622 hours remaining, 107.457031 MB of memory in use. ENERGY: 7440 244.0420 793.8490 1745.3414 30.4803 -18.4120 -1243.5956 73.1497 0.0000 619.7666 2244.6213 68.4549 1624.8547 2252.2011 68.3945 PRESSURE: 7480 0 0 0 0 0 0 0 0 0 GPRESSURE: 7480 0 0 0 0 0 0 0 0 0 PRESSAVG: 7480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7480 CPU: 30.0461, 0.00399343/step Wall: 30.0461, 0.00399343/step, 0.000354971 hours remaining, 107.457031 MB of memory in use. ENERGY: 7480 236.2792 797.0845 1741.6255 31.2376 -18.1198 -1237.0789 74.7061 0.0000 624.1146 2249.8488 68.9352 1625.7342 2257.3016 69.2247 PRESSURE: 7520 0 0 0 0 0 0 0 0 0 GPRESSURE: 7520 0 0 0 0 0 0 0 0 0 PRESSAVG: 7520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7520 CPU: 30.2044, 0.0039577/step Wall: 30.2044, 0.00395768/step, 0.000307819 hours remaining, 107.457031 MB of memory in use. ENERGY: 7520 243.0928 790.8913 1746.8512 31.1163 -18.2779 -1243.7604 78.5206 0.0000 625.8827 2254.3167 69.1305 1628.4340 2261.5928 69.5054 PRESSURE: 7560 0 0 0 0 0 0 0 0 0 GPRESSURE: 7560 0 0 0 0 0 0 0 0 0 PRESSAVG: 7560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7560 CPU: 30.3628, 0.00395915/step Wall: 30.3628, 0.00395917/step, 0.000263945 hours remaining, 107.457031 MB of memory in use. ENERGY: 7560 244.4353 785.1037 1747.2530 30.0660 -18.2171 -1235.2375 74.2937 0.0000 632.7800 2260.4772 69.8923 1627.6972 2268.4263 69.5455 PRESSURE: 7600 0 0 0 0 0 0 0 0 0 GPRESSURE: 7600 0 0 0 0 0 0 0 0 0 PRESSAVG: 7600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7600 0 0 0 0 0 0 0 0 0 TIMING: 7600 CPU: 30.5214, 0.0039656/step Wall: 30.5214, 0.0039656/step, 0.000220311 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 7600 238.7378 789.8258 1747.7596 35.8920 -18.4032 -1230.5001 76.1638 0.0000 621.7213 2261.1970 68.6708 1639.4757 2269.5437 69.3877 PRESSURE: 7640 0 0 0 0 0 0 0 0 0 GPRESSURE: 7640 0 0 0 0 0 0 0 0 0 PRESSAVG: 7640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7640 0 0 0 0 0 0 0 0 0 TIMING: 7640 CPU: 30.6798, 0.0039591/step Wall: 30.6798, 0.0039591/step, 0.00017596 hours remaining, 107.457031 MB of memory in use. ENERGY: 7640 245.3608 795.7599 1747.1659 30.1590 -18.7971 -1248.9347 77.0375 0.0000 636.3293 2264.0806 70.2843 1627.7513 2272.7951 69.4810 PRESSURE: 7680 0 0 0 0 0 0 0 0 0 GPRESSURE: 7680 0 0 0 0 0 0 0 0 0 PRESSAVG: 7680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7680 0 0 0 0 0 0 0 0 0 TIMING: 7680 CPU: 30.8384, 0.0039654/step Wall: 30.8384, 0.0039654/step, 0.00013218 hours remaining, 107.457031 MB of memory in use. ENERGY: 7680 240.0111 786.2489 1748.6760 33.0062 -17.9724 -1234.8649 73.5974 0.0000 633.4319 2262.1343 69.9643 1628.7024 2269.9930 69.8371 PRESSURE: 7720 0 0 0 0 0 0 0 0 0 GPRESSURE: 7720 0 0 0 0 0 0 0 0 0 PRESSAVG: 7720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7720 0 0 0 0 0 0 0 0 0 TIMING: 7720 CPU: 30.9969, 0.00396102/step Wall: 30.9969, 0.00396102/step, 8.80227e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 7720 238.8986 790.6943 1764.0350 31.5264 -17.4249 -1252.5397 74.1573 0.0000 628.6908 2258.0377 69.4406 1629.3470 2266.3170 69.3839 PRESSURE: 7760 0 0 0 0 0 0 0 0 0 GPRESSURE: 7760 0 0 0 0 0 0 0 0 0 PRESSAVG: 7760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7760 0 0 0 0 0 0 0 0 0 TIMING: 7760 CPU: 31.1565, 0.0039915/step Wall: 31.1565, 0.0039915/step, 4.435e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 7760 250.2371 794.2718 1749.4541 29.9279 -18.7306 -1249.5490 73.9444 0.0000 625.9030 2255.4585 69.1327 1629.5556 2262.6315 69.2109 PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 PRESSAVG: 7800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7800 0 0 0 0 0 0 0 0 0 TIMING: 7800 CPU: 31.3149, 0.00395885/step Wall: 31.3149, 0.00395885/step, 0 hours remaining, 107.457031 MB of memory in use. ENERGY: 7800 244.5709 765.9524 1741.6567 32.7003 -19.0247 -1219.0213 71.7980 0.0000 639.6523 2258.2845 70.6514 1618.6323 2266.2121 69.3840 TCL: Setting parameter langevintemp to 72 TCL: Running for 600 steps PRESSURE: 7800 0 0 0 0 0 0 0 0 0 GPRESSURE: 7800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 7800 244.5709 765.9524 1741.6567 32.7003 -19.0247 -1219.0213 71.7980 0.0000 639.6420 2258.2743 70.6502 1618.6323 2266.0743 70.6502 PRESSURE: 7840 0 0 0 0 0 0 0 0 0 GPRESSURE: 7840 0 0 0 0 0 0 0 0 0 PRESSAVG: 7840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7840 CPU: 31.479, 0.00396062/step Wall: 31.479, 0.00396062/step, 0.000616097 hours remaining, 107.457031 MB of memory in use. ENERGY: 7840 245.6879 792.4043 1748.7620 31.7176 -18.8468 -1241.2734 74.0490 0.0000 625.4096 2257.9102 69.0782 1632.5006 2264.8301 69.5886 PRESSURE: 7880 0 0 0 0 0 0 0 0 0 GPRESSURE: 7880 0 0 0 0 0 0 0 0 0 PRESSAVG: 7880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7880 CPU: 31.6373, 0.00395845/step Wall: 31.6373, 0.00395845/step, 0.000571776 hours remaining, 107.457031 MB of memory in use. ENERGY: 7880 246.5900 795.4953 1744.6961 31.8123 -17.5855 -1246.2099 77.4331 0.0000 623.0129 2255.2442 68.8135 1632.2313 2262.8506 69.5818 PRESSURE: 7920 0 0 0 0 0 0 0 0 0 GPRESSURE: 7920 0 0 0 0 0 0 0 0 0 PRESSAVG: 7920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7920 CPU: 31.7957, 0.00396005/step Wall: 31.7957, 0.00396005/step, 0.000528007 hours remaining, 107.457031 MB of memory in use. ENERGY: 7920 247.4433 790.3312 1737.9590 33.8605 -17.6263 -1239.9863 79.5257 0.0000 626.8337 2258.3407 69.2355 1631.5070 2266.0158 69.4978 PRESSURE: 7960 0 0 0 0 0 0 0 0 0 GPRESSURE: 7960 0 0 0 0 0 0 0 0 0 PRESSAVG: 7960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 7960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 7960 CPU: 31.9542, 0.00396187/step Wall: 31.9542, 0.00396187/step, 0.000484229 hours remaining, 107.457031 MB of memory in use. ENERGY: 7960 244.6702 792.9806 1744.3478 36.2764 -18.1683 -1242.8168 74.2282 0.0000 628.6039 2260.1220 69.4310 1631.5181 2267.8134 69.0928 PRESSURE: 8000 0 0 0 0 0 0 0 0 0 GPRESSURE: 8000 0 0 0 0 0 0 0 0 0 PRESSAVG: 8000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8000 CPU: 32.1139, 0.00399328/step Wall: 32.1139, 0.00399328/step, 0.000443698 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8000 250.0289 799.3247 1738.7624 33.4297 -18.4132 -1233.5254 69.2289 0.0000 622.1012 2260.9371 68.7128 1638.8360 2268.1902 69.7408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 8000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 8000 WRITING COORDINATES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART COORDINATES The last position output (seq=8000) takes 0.011 seconds, 107.457 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 8000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 8040 0 0 0 0 0 0 0 0 0 GPRESSURE: 8040 0 0 0 0 0 0 0 0 0 PRESSAVG: 8040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8040 CPU: 32.3117, 0.00494355/step Wall: 32.3117, 0.00494355/step, 0.000494355 hours remaining, 107.457031 MB of memory in use. ENERGY: 8040 247.9574 793.4144 1734.6484 32.9904 -18.3722 -1238.1790 72.7847 0.0000 639.7267 2264.9708 70.6596 1625.2441 2272.0901 69.7224 PRESSURE: 8080 0 0 0 0 0 0 0 0 0 GPRESSURE: 8080 0 0 0 0 0 0 0 0 0 PRESSAVG: 8080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8080 CPU: 32.4701, 0.00396015/step Wall: 32.4701, 0.00396015/step, 0.000352013 hours remaining, 107.457031 MB of memory in use. ENERGY: 8080 239.1179 796.4293 1749.4983 30.5608 -17.9483 -1247.0836 79.1944 0.0000 630.8386 2260.6075 69.6779 1629.7688 2267.9268 69.5672 PRESSURE: 8120 0 0 0 0 0 0 0 0 0 GPRESSURE: 8120 0 0 0 0 0 0 0 0 0 PRESSAVG: 8120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8120 CPU: 32.6286, 0.00396407/step Wall: 32.6286, 0.00396407/step, 0.000308317 hours remaining, 107.457031 MB of memory in use. ENERGY: 8120 247.5463 797.1881 1747.8952 32.0355 -18.1808 -1253.1005 76.9778 0.0000 633.9528 2264.3143 70.0219 1630.3615 2272.5166 69.5562 PRESSURE: 8160 0 0 0 0 0 0 0 0 0 GPRESSURE: 8160 0 0 0 0 0 0 0 0 0 PRESSAVG: 8160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8160 CPU: 32.7871, 0.00396275/step Wall: 32.7871, 0.00396275/step, 0.000264183 hours remaining, 107.457031 MB of memory in use. ENERGY: 8160 240.2031 789.3541 1756.1685 33.6225 -17.5526 -1238.2433 72.3838 0.0000 626.3597 2262.2957 69.1832 1635.9360 2270.1444 69.7296 PRESSURE: 8200 0 0 0 0 0 0 0 0 0 GPRESSURE: 8200 0 0 0 0 0 0 0 0 0 PRESSAVG: 8200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8200 0 0 0 0 0 0 0 0 0 TIMING: 8200 CPU: 32.9458, 0.0039652/step Wall: 32.9458, 0.0039652/step, 0.000220289 hours remaining, 107.457031 MB of memory in use. ENERGY: 8200 253.8783 784.1672 1747.7134 32.6329 -18.0170 -1248.8070 78.6567 0.0000 637.4746 2267.6989 70.4108 1630.2244 2275.7040 69.5354 PRESSURE: 8240 0 0 0 0 0 0 0 0 0 GPRESSURE: 8240 0 0 0 0 0 0 0 0 0 PRESSAVG: 8240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8240 0 0 0 0 0 0 0 0 0 TIMING: 8240 CPU: 33.1054, 0.00399045/step Wall: 33.1054, 0.00399045/step, 0.000177353 hours remaining, 107.457031 MB of memory in use. ENERGY: 8240 247.5806 805.3075 1737.0690 29.3447 -18.0200 -1248.9190 77.0624 0.0000 640.3455 2269.7707 70.7279 1629.4252 2277.7812 69.9759 PRESSURE: 8280 0 0 0 0 0 0 0 0 0 GPRESSURE: 8280 0 0 0 0 0 0 0 0 0 PRESSAVG: 8280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8280 0 0 0 0 0 0 0 0 0 TIMING: 8280 CPU: 33.2641, 0.0039683/step Wall: 33.2641, 0.0039683/step, 0.000132277 hours remaining, 107.457031 MB of memory in use. ENERGY: 8280 249.3984 799.8509 1739.9509 36.4067 -18.4420 -1240.9187 74.9142 0.0000 631.0169 2272.1775 69.6976 1641.1606 2279.6119 70.4475 LDB: ============= START OF LOAD BALANCING ============== 35.6878 LDB: ============== END OF LOAD BALANCING =============== 35.6878 LDB: =============== DONE WITH MIGRATION ================ 35.6879 PRESSURE: 8320 0 0 0 0 0 0 0 0 0 GPRESSURE: 8320 0 0 0 0 0 0 0 0 0 PRESSAVG: 8320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8320 0 0 0 0 0 0 0 0 0 TIMING: 8320 CPU: 33.4229, 0.00396968/step Wall: 33.4229, 0.00396968/step, 8.8215e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 8320 251.1717 791.3130 1751.1149 33.3442 -17.5517 -1240.4573 74.0684 0.0000 628.0601 2271.0632 69.3710 1643.0031 2278.8643 70.1444 PRESSURE: 8360 0 0 0 0 0 0 0 0 0 GPRESSURE: 8360 0 0 0 0 0 0 0 0 0 PRESSAVG: 8360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8360 0 0 0 0 0 0 0 0 0 TIMING: 8360 CPU: 33.5817, 0.00396993/step Wall: 33.5817, 0.00396993/step, 4.41103e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 8360 259.6698 787.6180 1744.4288 34.5697 -18.1422 -1241.3515 69.8684 0.0000 630.1566 2266.8177 69.6026 1636.6611 2274.6688 70.0527 LDB: ============= START OF LOAD BALANCING ============== 36.0848 LDB: ============== END OF LOAD BALANCING =============== 36.0848 LDB: =============== DONE WITH MIGRATION ================ 36.0849 PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 PRESSAVG: 8400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8400 0 0 0 0 0 0 0 0 0 TIMING: 8400 CPU: 33.7403, 0.00396618/step Wall: 33.7403, 0.00396618/step, 0 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8400 242.7682 786.5693 1743.6010 29.4917 -17.3562 -1225.5902 70.5639 0.0000 632.6473 2262.6950 69.8777 1630.0477 2269.8051 69.7369 TCL: Setting parameter langevintemp to 73 TCL: Running for 600 steps PRESSURE: 8400 0 0 0 0 0 0 0 0 0 GPRESSURE: 8400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8400 242.7682 786.5693 1743.6010 29.4917 -17.3562 -1225.5902 70.5639 0.0000 632.6372 2262.6849 69.8765 1630.0477 2270.2518 69.8765 PRESSURE: 8440 0 0 0 0 0 0 0 0 0 GPRESSURE: 8440 0 0 0 0 0 0 0 0 0 PRESSAVG: 8440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8440 CPU: 33.9045, 0.00396165/step Wall: 33.9045, 0.00396165/step, 0.000616257 hours remaining, 107.457031 MB of memory in use. ENERGY: 8440 244.5786 794.7716 1748.3058 29.9684 -17.5275 -1242.0451 72.0339 0.0000 637.0911 2267.1769 70.3685 1630.0858 2274.2840 69.6616 PRESSURE: 8480 0 0 0 0 0 0 0 0 0 GPRESSURE: 8480 0 0 0 0 0 0 0 0 0 PRESSAVG: 8480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8480 CPU: 34.0647, 0.00400455/step Wall: 34.0647, 0.00400455/step, 0.000578435 hours remaining, 107.457031 MB of memory in use. ENERGY: 8480 237.6489 815.5201 1738.8183 32.6293 -18.4047 -1244.3790 72.8938 0.0000 636.0239 2270.7507 70.2506 1634.7267 2277.9843 70.3390 PRESSURE: 8520 0 0 0 0 0 0 0 0 0 GPRESSURE: 8520 0 0 0 0 0 0 0 0 0 PRESSAVG: 8520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8520 CPU: 34.223, 0.00395938/step Wall: 34.223, 0.00395938/step, 0.000527917 hours remaining, 107.457031 MB of memory in use. ENERGY: 8520 247.9889 803.8557 1746.1347 37.4182 -18.2084 -1249.3815 74.4355 0.0000 633.0450 2275.2882 69.9216 1642.2432 2282.7877 70.1575 PRESSURE: 8560 0 0 0 0 0 0 0 0 0 GPRESSURE: 8560 0 0 0 0 0 0 0 0 0 PRESSAVG: 8560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8560 CPU: 34.3814, 0.00395852/step Wall: 34.3814, 0.00395852/step, 0.00048382 hours remaining, 107.457031 MB of memory in use. ENERGY: 8560 266.5957 784.9471 1749.5953 31.9897 -18.1356 -1262.8314 79.5695 0.0000 644.3189 2276.0493 71.1668 1631.7304 2284.1156 70.3375 PRESSURE: 8600 0 0 0 0 0 0 0 0 0 GPRESSURE: 8600 0 0 0 0 0 0 0 0 0 PRESSAVG: 8600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8600 CPU: 34.54, 0.00396463/step Wall: 34.54, 0.0039646/step, 0.000440511 hours remaining, 107.457031 MB of memory in use. ENERGY: 8600 246.6544 798.5671 1743.4609 31.8319 -18.4783 -1228.6906 77.6494 0.0000 627.6374 2278.6324 69.3243 1650.9950 2285.7166 70.3212 PRESSURE: 8640 0 0 0 0 0 0 0 0 0 GPRESSURE: 8640 0 0 0 0 0 0 0 0 0 PRESSAVG: 8640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8640 CPU: 34.6983, 0.00395765/step Wall: 34.6983, 0.00395767/step, 0.000395767 hours remaining, 107.457031 MB of memory in use. ENERGY: 8640 258.0051 799.9256 1746.6951 34.8859 -18.3709 -1257.2648 73.3565 0.0000 637.0779 2274.3104 70.3670 1637.2324 2281.8757 70.0960 PRESSURE: 8680 0 0 0 0 0 0 0 0 0 GPRESSURE: 8680 0 0 0 0 0 0 0 0 0 PRESSAVG: 8680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8680 CPU: 34.8566, 0.00395915/step Wall: 34.8566, 0.00395915/step, 0.000351924 hours remaining, 107.457031 MB of memory in use. ENERGY: 8680 250.2384 781.8480 1763.1942 32.5290 -18.3285 -1262.5505 77.3130 0.0000 654.9772 2279.2208 72.3441 1624.2436 2287.8072 70.8156 PRESSURE: 8720 0 0 0 0 0 0 0 0 0 GPRESSURE: 8720 0 0 0 0 0 0 0 0 0 PRESSAVG: 8720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8720 CPU: 35.0151, 0.00396118/step Wall: 35.0151, 0.00396118/step, 0.000308091 hours remaining, 107.457031 MB of memory in use. ENERGY: 8720 242.6763 796.3485 1755.7251 32.9603 -17.9314 -1248.5281 78.3764 0.0000 635.2884 2274.9154 70.1694 1639.6271 2283.1947 70.2990 PRESSURE: 8760 0 0 0 0 0 0 0 0 0 GPRESSURE: 8760 0 0 0 0 0 0 0 0 0 PRESSAVG: 8760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 8760 CPU: 35.1748, 0.0039929/step Wall: 35.1748, 0.0039929/step, 0.000266194 hours remaining, 107.457031 MB of memory in use. ENERGY: 8760 253.9750 806.5106 1746.9550 34.8289 -18.3370 -1239.0082 70.2528 0.0000 632.6262 2287.8034 69.8753 1655.1772 2295.0082 70.7161 PRESSURE: 8800 0 0 0 0 0 0 0 0 0 GPRESSURE: 8800 0 0 0 0 0 0 0 0 0 PRESSAVG: 8800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8800 0 0 0 0 0 0 0 0 0 TIMING: 8800 CPU: 35.3331, 0.0039568/step Wall: 35.3331, 0.0039568/step, 0.000219822 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 8800 254.5859 816.9143 1745.3566 32.8742 -18.2534 -1255.6116 74.0622 0.0000 638.6140 2288.5421 70.5367 1649.9281 2296.2179 71.1853 PRESSURE: 8840 0 0 0 0 0 0 0 0 0 GPRESSURE: 8840 0 0 0 0 0 0 0 0 0 PRESSAVG: 8840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8840 0 0 0 0 0 0 0 0 0 TIMING: 8840 CPU: 35.4916, 0.00396235/step Wall: 35.4916, 0.00396235/step, 0.000176104 hours remaining, 107.457031 MB of memory in use. ENERGY: 8840 247.3390 780.1503 1742.1603 33.3319 -18.6352 -1218.1780 75.4656 0.0000 652.8333 2294.4672 72.1073 1641.6339 2301.7192 71.2931 PRESSURE: 8880 0 0 0 0 0 0 0 0 0 GPRESSURE: 8880 0 0 0 0 0 0 0 0 0 PRESSAVG: 8880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8880 0 0 0 0 0 0 0 0 0 TIMING: 8880 CPU: 35.6501, 0.00396325/step Wall: 35.6501, 0.00396325/step, 0.000132108 hours remaining, 107.457031 MB of memory in use. ENERGY: 8880 254.5925 809.6435 1749.0696 36.2996 -18.7856 -1263.3643 75.5610 0.0000 649.9568 2292.9732 71.7895 1643.0164 2301.0036 71.5926 PRESSURE: 8920 0 0 0 0 0 0 0 0 0 GPRESSURE: 8920 0 0 0 0 0 0 0 0 0 PRESSAVG: 8920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8920 0 0 0 0 0 0 0 0 0 TIMING: 8920 CPU: 35.8086, 0.00396195/step Wall: 35.8086, 0.00396195/step, 8.80433e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 8920 240.1736 816.4866 1750.0413 35.1267 -18.6274 -1246.1379 78.8448 0.0000 639.4814 2295.3893 70.6325 1655.9079 2302.6959 71.5070 PRESSURE: 8960 0 0 0 0 0 0 0 0 0 GPRESSURE: 8960 0 0 0 0 0 0 0 0 0 PRESSAVG: 8960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 8960 0 0 0 0 0 0 0 0 0 TIMING: 8960 CPU: 35.9671, 0.0039621/step Wall: 35.9671, 0.0039621/step, 4.40233e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 8960 243.3172 800.8264 1753.2656 33.1798 -18.4143 -1246.4885 76.0323 0.0000 650.3676 2292.0861 71.8349 1641.7185 2300.6148 71.1418 PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 PRESSAVG: 9000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9000 0 0 0 0 0 0 0 0 0 TIMING: 9000 CPU: 36.127, 0.00399735/step Wall: 36.127, 0.00399735/step, 0 hours remaining, 107.457031 MB of memory in use. ENERGY: 9000 255.0597 788.1184 1748.7555 34.0757 -18.2111 -1242.0337 75.0865 0.0000 657.4090 2298.2600 72.6127 1640.8510 2306.1171 71.8488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 9000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 9000 WRITING COORDINATES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART COORDINATES The last position output (seq=9000) takes 0.012 seconds, 107.457 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 9000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 74 TCL: Running for 600 steps PRESSURE: 9000 0 0 0 0 0 0 0 0 0 GPRESSURE: 9000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 9000 255.0597 788.1184 1748.7555 34.0757 -18.2111 -1242.0337 75.0865 0.0000 657.3989 2298.2499 72.6115 1640.8510 2306.0896 72.6115 PRESSURE: 9040 0 0 0 0 0 0 0 0 0 GPRESSURE: 9040 0 0 0 0 0 0 0 0 0 PRESSAVG: 9040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9040 CPU: 36.3283, 0.00396515/step Wall: 36.3283, 0.00396515/step, 0.000616801 hours remaining, 107.457031 MB of memory in use. ENERGY: 9040 249.5812 804.4727 1750.9424 38.1770 -18.2235 -1250.0333 76.5077 0.0000 651.2187 2302.6429 71.9289 1651.4242 2310.5719 71.8478 PRESSURE: 9080 0 0 0 0 0 0 0 0 0 GPRESSURE: 9080 0 0 0 0 0 0 0 0 0 PRESSAVG: 9080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9080 CPU: 36.4869, 0.0039649/step Wall: 36.4869, 0.0039649/step, 0.000572707 hours remaining, 107.457031 MB of memory in use. ENERGY: 9080 242.9873 808.6143 1752.9486 36.9302 -18.3106 -1244.3827 72.6347 0.0000 649.4289 2300.8507 71.7312 1651.4218 2308.7799 71.7953 PRESSURE: 9120 0 0 0 0 0 0 0 0 0 GPRESSURE: 9120 0 0 0 0 0 0 0 0 0 PRESSAVG: 9120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9120 CPU: 36.6454, 0.00396265/step Wall: 36.6454, 0.00396263/step, 0.000528351 hours remaining, 107.457031 MB of memory in use. ENERGY: 9120 239.6180 809.3023 1759.9744 33.9573 -18.1918 -1234.2349 72.0967 0.0000 646.8960 2309.4180 71.4515 1662.5220 2317.4390 71.9046 PRESSURE: 9160 0 0 0 0 0 0 0 0 0 GPRESSURE: 9160 0 0 0 0 0 0 0 0 0 PRESSAVG: 9160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9160 CPU: 36.8038, 0.00395985/step Wall: 36.8038, 0.00395987/step, 0.000483984 hours remaining, 107.457031 MB of memory in use. ENERGY: 9160 247.7054 797.8918 1755.8922 35.8035 -18.4211 -1242.0392 76.6543 0.0000 661.6197 2315.1066 73.0777 1653.4869 2322.8484 72.2037 PRESSURE: 9200 0 0 0 0 0 0 0 0 0 GPRESSURE: 9200 0 0 0 0 0 0 0 0 0 PRESSAVG: 9200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9200 CPU: 36.9622, 0.00396098/step Wall: 36.9622, 0.00396098/step, 0.000440109 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9200 240.4838 804.4237 1758.9862 37.5202 -17.9103 -1253.1832 77.1629 0.0000 661.9708 2309.4539 73.1165 1647.4832 2318.0829 72.3986 PRESSURE: 9240 0 0 0 0 0 0 0 0 0 GPRESSURE: 9240 0 0 0 0 0 0 0 0 0 PRESSAVG: 9240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9240 CPU: 37.122, 0.00399405/step Wall: 37.122, 0.00399405/step, 0.000399405 hours remaining, 107.457031 MB of memory in use. ENERGY: 9240 256.7962 795.8545 1753.3536 36.9986 -18.1069 -1260.1872 77.2849 0.0000 668.5704 2310.5641 73.8455 1641.9937 2318.9742 72.1945 PRESSURE: 9280 0 0 0 0 0 0 0 0 0 GPRESSURE: 9280 0 0 0 0 0 0 0 0 0 PRESSAVG: 9280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9280 CPU: 37.2805, 0.00396308/step Wall: 37.2805, 0.00396308/step, 0.000352274 hours remaining, 107.457031 MB of memory in use. ENERGY: 9280 242.9326 808.2813 1753.2094 33.7927 -17.8639 -1235.0995 71.5479 0.0000 653.4489 2310.2493 72.1753 1656.8004 2317.7567 72.5045 PRESSURE: 9320 0 0 0 0 0 0 0 0 0 GPRESSURE: 9320 0 0 0 0 0 0 0 0 0 PRESSAVG: 9320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9320 CPU: 37.439, 0.003961/step Wall: 37.439, 0.003961/step, 0.000308078 hours remaining, 107.457031 MB of memory in use. ENERGY: 9320 252.7284 819.5610 1741.1024 35.1607 -17.4947 -1243.1884 70.8597 0.0000 653.4863 2312.2153 72.1794 1658.7290 2319.9054 72.2414 PRESSURE: 9360 0 0 0 0 0 0 0 0 0 GPRESSURE: 9360 0 0 0 0 0 0 0 0 0 PRESSAVG: 9360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9360 CPU: 37.5975, 0.0039644/step Wall: 37.5975, 0.0039644/step, 0.000264293 hours remaining, 107.457031 MB of memory in use. ENERGY: 9360 252.7935 798.0533 1742.7928 33.6645 -18.4639 -1236.6568 71.3274 0.0000 667.7350 2311.2458 73.7532 1643.5108 2319.8164 72.7182 PRESSURE: 9400 0 0 0 0 0 0 0 0 0 GPRESSURE: 9400 0 0 0 0 0 0 0 0 0 PRESSAVG: 9400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9400 0 0 0 0 0 0 0 0 0 TIMING: 9400 CPU: 37.7559, 0.0039592/step Wall: 37.7559, 0.0039592/step, 0.000219956 hours remaining, 107.457031 MB of memory in use. ENERGY: 9400 258.3882 806.6924 1743.4874 31.0036 -17.5232 -1233.7029 78.2633 0.0000 643.9227 2310.5314 71.1231 1666.6087 2317.7319 72.2366 PRESSURE: 9440 0 0 0 0 0 0 0 0 0 GPRESSURE: 9440 0 0 0 0 0 0 0 0 0 PRESSAVG: 9440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9440 0 0 0 0 0 0 0 0 0 TIMING: 9440 CPU: 37.9144, 0.00396357/step Wall: 37.9144, 0.00396357/step, 0.000176159 hours remaining, 107.457031 MB of memory in use. ENERGY: 9440 250.6067 814.0132 1742.3576 34.4442 -18.3188 -1245.3344 72.2221 0.0000 665.4732 2315.4639 73.5034 1649.9907 2323.8880 72.5318 PRESSURE: 9480 0 0 0 0 0 0 0 0 0 GPRESSURE: 9480 0 0 0 0 0 0 0 0 0 PRESSAVG: 9480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9480 0 0 0 0 0 0 0 0 0 TIMING: 9480 CPU: 38.0741, 0.00399115/step Wall: 38.0741, 0.00399115/step, 0.000133038 hours remaining, 107.457031 MB of memory in use. ENERGY: 9480 255.8889 815.6164 1753.3890 33.3004 -18.3320 -1245.7848 75.4001 0.0000 656.6000 2326.0780 72.5233 1669.4780 2334.0153 73.0088 PRESSURE: 9520 0 0 0 0 0 0 0 0 0 GPRESSURE: 9520 0 0 0 0 0 0 0 0 0 PRESSAVG: 9520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9520 0 0 0 0 0 0 0 0 0 TIMING: 9520 CPU: 38.2328, 0.00396693/step Wall: 38.2328, 0.00396693/step, 8.81539e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 9520 251.6268 798.9676 1755.9581 35.0158 -18.4020 -1241.2307 74.4193 0.0000 670.1137 2326.4687 74.0159 1656.3550 2335.0412 73.3688 PRESSURE: 9560 0 0 0 0 0 0 0 0 0 GPRESSURE: 9560 0 0 0 0 0 0 0 0 0 PRESSAVG: 9560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9560 0 0 0 0 0 0 0 0 0 TIMING: 9560 CPU: 38.3913, 0.00396233/step Wall: 38.3913, 0.0039623/step, 4.40255e-05 hours remaining, 107.457031 MB of memory in use. ENERGY: 9560 250.6906 805.2795 1750.0104 33.9193 -18.1423 -1234.6259 75.7343 0.0000 660.3313 2323.1972 72.9354 1662.8659 2331.1031 73.1476 PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 PRESSAVG: 9600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9600 0 0 0 0 0 0 0 0 0 TIMING: 9600 CPU: 38.5497, 0.00396115/step Wall: 38.5497, 0.00396118/step, 0 hours remaining, 107.457031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9600 256.3377 810.7127 1744.6068 33.5701 -17.5917 -1245.3547 77.3163 0.0000 660.6593 2320.2567 72.9717 1659.5973 2328.6200 72.7591 TCL: Setting parameter langevintemp to 75 TCL: Running for 600 steps PRESSURE: 9600 0 0 0 0 0 0 0 0 0 GPRESSURE: 9600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 9600 256.3377 810.7127 1744.6068 33.5701 -17.5917 -1245.3547 77.3163 0.0000 660.6493 2320.2467 72.9706 1659.5973 2328.2068 72.9706 PRESSURE: 9640 0 0 0 0 0 0 0 0 0 GPRESSURE: 9640 0 0 0 0 0 0 0 0 0 PRESSAVG: 9640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9640 CPU: 38.7138, 0.00395963/step Wall: 38.7138, 0.00395963/step, 0.000615942 hours remaining, 107.457031 MB of memory in use. ENERGY: 9640 260.1977 810.5871 1745.8487 31.1855 -17.7722 -1255.1733 76.4042 0.0000 669.0405 2320.3183 73.8974 1651.2778 2328.9380 72.8499 PRESSURE: 9680 0 0 0 0 0 0 0 0 0 GPRESSURE: 9680 0 0 0 0 0 0 0 0 0 PRESSAVG: 9680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9680 CPU: 38.8722, 0.00396035/step Wall: 38.8722, 0.00396035/step, 0.000572051 hours remaining, 107.457031 MB of memory in use. ENERGY: 9680 256.5750 801.2459 1753.1763 34.3370 -18.7040 -1250.2933 73.9431 0.0000 666.6666 2316.9466 73.6352 1650.2800 2325.1595 73.3340 PRESSURE: 9720 0 0 0 0 0 0 0 0 0 GPRESSURE: 9720 0 0 0 0 0 0 0 0 0 PRESSAVG: 9720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9720 CPU: 39.0307, 0.00396262/step Wall: 39.0307, 0.00396262/step, 0.00052835 hours remaining, 107.457031 MB of memory in use. ENERGY: 9720 243.9276 830.2904 1746.3079 35.8425 -18.3284 -1233.6405 72.7861 0.0000 642.8683 2320.0539 71.0066 1677.1855 2327.1898 72.8171 PRESSURE: 9760 0 0 0 0 0 0 0 0 0 GPRESSURE: 9760 0 0 0 0 0 0 0 0 0 PRESSAVG: 9760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9760 CPU: 39.1905, 0.00399665/step Wall: 39.1905, 0.00399665/step, 0.000488479 hours remaining, 107.457031 MB of memory in use. ENERGY: 9760 254.9296 802.0872 1751.8972 31.9985 -17.8578 -1241.1555 75.7012 0.0000 654.6588 2312.2592 72.3089 1657.6003 2321.3852 72.3693 PRESSURE: 9800 0 0 0 0 0 0 0 0 0 GPRESSURE: 9800 0 0 0 0 0 0 0 0 0 PRESSAVG: 9800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9800 CPU: 39.3492, 0.0039654/step Wall: 39.3492, 0.0039654/step, 0.0004406 hours remaining, 107.457031 MB of memory in use. ENERGY: 9800 245.1298 819.4645 1738.0843 32.0845 -17.6587 -1245.8815 79.7716 0.0000 658.5952 2309.5898 72.7437 1650.9945 2317.9661 72.0570 PRESSURE: 9840 0 0 0 0 0 0 0 0 0 GPRESSURE: 9840 0 0 0 0 0 0 0 0 0 PRESSAVG: 9840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9840 CPU: 39.5078, 0.00396525/step Wall: 39.5078, 0.00396525/step, 0.000396525 hours remaining, 107.457031 MB of memory in use. ENERGY: 9840 237.0953 810.3871 1738.8090 32.1225 -17.8142 -1238.0605 80.0719 0.0000 671.0665 2313.6775 74.1212 1642.6110 2322.5240 72.5937 PRESSURE: 9880 0 0 0 0 0 0 0 0 0 GPRESSURE: 9880 0 0 0 0 0 0 0 0 0 PRESSAVG: 9880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9880 CPU: 39.6663, 0.00396312/step Wall: 39.6663, 0.00396312/step, 0.000352278 hours remaining, 107.457031 MB of memory in use. ENERGY: 9880 256.6113 793.7121 1748.9491 31.6716 -18.4908 -1243.4139 80.2578 0.0000 659.9714 2309.2686 72.8957 1649.2972 2317.7252 72.5884 PRESSURE: 9920 0 0 0 0 0 0 0 0 0 GPRESSURE: 9920 0 0 0 0 0 0 0 0 0 PRESSAVG: 9920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9920 CPU: 39.8247, 0.00395957/step Wall: 39.8247, 0.00395957/step, 0.000307967 hours remaining, 107.457031 MB of memory in use. ENERGY: 9920 241.8608 823.1494 1747.8800 32.0725 -18.3763 -1242.0091 77.2587 0.0000 652.3820 2314.2180 72.0574 1661.8360 2322.2277 72.0947 PRESSURE: 9960 0 0 0 0 0 0 0 0 0 GPRESSURE: 9960 0 0 0 0 0 0 0 0 0 PRESSAVG: 9960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 9960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 9960 CPU: 39.9831, 0.00396107/step Wall: 39.9831, 0.00396107/step, 0.000264072 hours remaining, 107.457031 MB of memory in use. ENERGY: 9960 246.2577 823.3262 1744.6486 33.1926 -17.9708 -1248.8626 74.9595 0.0000 661.9981 2317.5493 73.1195 1655.5512 2324.8009 72.9386 PRESSURE: 10000 0 0 0 0 0 0 0 0 0 GPRESSURE: 10000 0 0 0 0 0 0 0 0 0 PRESSAVG: 10000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10000 0 0 0 0 0 0 0 0 0 TIMING: 10000 CPU: 40.1432, 0.00400168/step Wall: 40.1432, 0.00400168/step, 0.000222315 hours remaining, 107.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10000 259.4118 792.7759 1736.3223 32.2923 -17.4483 -1231.7029 76.5975 0.0000 671.9240 2320.1726 74.2159 1648.2487 2327.9875 72.5268 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.010 seconds, 107.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 10040 0 0 0 0 0 0 0 0 0 GPRESSURE: 10040 0 0 0 0 0 0 0 0 0 PRESSAVG: 10040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10040 0 0 0 0 0 0 0 0 0 TIMING: 10040 CPU: 40.3407, 0.00493885/step Wall: 40.3407, 0.00493885/step, 0.000219505 hours remaining, 107.570312 MB of memory in use. ENERGY: 10040 250.6815 812.0509 1745.3300 29.2510 -18.1922 -1251.8805 79.1895 0.0000 681.0033 2327.4335 75.2187 1646.4302 2335.9311 73.1790 PRESSURE: 10080 0 0 0 0 0 0 0 0 0 GPRESSURE: 10080 0 0 0 0 0 0 0 0 0 PRESSAVG: 10080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10080 0 0 0 0 0 0 0 0 0 TIMING: 10080 CPU: 40.4991, 0.00396005/step Wall: 40.4991, 0.00396005/step, 0.000132002 hours remaining, 107.570312 MB of memory in use. ENERGY: 10080 259.1411 820.0066 1745.2644 36.3748 -17.9213 -1250.6834 79.1943 0.0000 664.0411 2335.4176 73.3452 1671.3765 2343.3524 73.3622 PRESSURE: 10120 0 0 0 0 0 0 0 0 0 GPRESSURE: 10120 0 0 0 0 0 0 0 0 0 PRESSAVG: 10120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10120 0 0 0 0 0 0 0 0 0 TIMING: 10120 CPU: 40.6577, 0.00396295/step Wall: 40.6577, 0.00396295/step, 8.80655e-05 hours remaining, 107.570312 MB of memory in use. ENERGY: 10120 251.9967 815.2552 1744.3483 32.9932 -17.8817 -1241.2132 73.9771 0.0000 671.1731 2330.6486 74.1329 1659.4756 2339.1190 73.4895 PRESSURE: 10160 0 0 0 0 0 0 0 0 0 GPRESSURE: 10160 0 0 0 0 0 0 0 0 0 PRESSAVG: 10160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10160 0 0 0 0 0 0 0 0 0 TIMING: 10160 CPU: 40.816, 0.00395887/step Wall: 40.816, 0.00395887/step, 4.39875e-05 hours remaining, 107.570312 MB of memory in use. ENERGY: 10160 247.4269 815.4565 1745.7043 35.6558 -18.0485 -1249.1119 76.2020 0.0000 681.1877 2334.4730 75.2391 1653.2853 2343.6028 73.5840 PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 PRESSAVG: 10200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10200 0 0 0 0 0 0 0 0 0 TIMING: 10200 CPU: 40.9744, 0.00395837/step Wall: 40.9744, 0.00395835/step, 0 hours remaining, 107.570312 MB of memory in use. ENERGY: 10200 255.5763 820.9700 1752.5345 32.4192 -17.9133 -1246.5263 77.3404 0.0000 662.0743 2336.4753 73.1280 1674.4010 2344.0338 73.7184 TCL: Setting parameter langevintemp to 76 TCL: Running for 600 steps PRESSURE: 10200 0 0 0 0 0 0 0 0 0 GPRESSURE: 10200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 10200 255.5763 820.9700 1752.5345 32.4192 -17.9133 -1246.5263 77.3404 0.0000 662.0637 2336.4647 73.1268 1674.4010 2343.9492 73.1268 PRESSURE: 10240 0 0 0 0 0 0 0 0 0 GPRESSURE: 10240 0 0 0 0 0 0 0 0 0 PRESSAVG: 10240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10240 CPU: 41.1399, 0.00399635/step Wall: 41.1399, 0.00399635/step, 0.000621654 hours remaining, 107.570312 MB of memory in use. ENERGY: 10240 252.5770 809.4787 1744.4840 34.3299 -18.0961 -1244.4481 73.8181 0.0000 684.2313 2336.3748 75.5753 1652.1435 2344.7137 73.9147 PRESSURE: 10280 0 0 0 0 0 0 0 0 0 GPRESSURE: 10280 0 0 0 0 0 0 0 0 0 PRESSAVG: 10280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10280 CPU: 41.2984, 0.00396248/step Wall: 41.2984, 0.00396248/step, 0.000572358 hours remaining, 107.570312 MB of memory in use. ENERGY: 10280 252.0525 815.2779 1741.4449 35.5951 -18.6092 -1228.5686 72.7284 0.0000 673.4857 2343.4067 74.3884 1669.9210 2351.4757 74.3852 PRESSURE: 10320 0 0 0 0 0 0 0 0 0 GPRESSURE: 10320 0 0 0 0 0 0 0 0 0 PRESSAVG: 10320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10320 CPU: 41.4568, 0.00395988/step Wall: 41.4568, 0.00395988/step, 0.000527984 hours remaining, 107.570312 MB of memory in use. ENERGY: 10320 248.4529 829.0874 1759.1994 35.7741 -18.1971 -1260.0143 83.8292 0.0000 667.2509 2345.3825 73.6997 1678.1316 2353.7062 74.7373 PRESSURE: 10360 0 0 0 0 0 0 0 0 0 GPRESSURE: 10360 0 0 0 0 0 0 0 0 0 PRESSAVG: 10360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10360 CPU: 41.6155, 0.0039666/step Wall: 41.6155, 0.0039666/step, 0.000484807 hours remaining, 107.570312 MB of memory in use. ENERGY: 10360 261.7398 809.1479 1754.0022 34.5200 -18.1654 -1253.8189 79.7968 0.0000 672.2678 2339.4901 74.2538 1667.2223 2346.7890 74.7083 PRESSURE: 10400 0 0 0 0 0 0 0 0 0 GPRESSURE: 10400 0 0 0 0 0 0 0 0 0 PRESSAVG: 10400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10400 CPU: 41.7739, 0.00396187/step Wall: 41.7739, 0.00396187/step, 0.000440208 hours remaining, 107.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10400 253.9489 811.9541 1744.1377 33.3052 -18.3028 -1232.9216 76.1049 0.0000 673.9829 2342.2093 74.4433 1668.2263 2350.8961 74.4929 PRESSURE: 10440 0 0 0 0 0 0 0 0 0 GPRESSURE: 10440 0 0 0 0 0 0 0 0 0 PRESSAVG: 10440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10440 CPU: 41.9325, 0.00396407/step Wall: 41.9325, 0.00396407/step, 0.000396407 hours remaining, 107.570312 MB of memory in use. ENERGY: 10440 254.2316 817.2336 1745.3937 32.6792 -18.3150 -1230.7036 76.3078 0.0000 665.1456 2341.9728 73.4672 1676.8272 2350.3361 73.6813 PRESSURE: 10480 0 0 0 0 0 0 0 0 0 GPRESSURE: 10480 0 0 0 0 0 0 0 0 0 PRESSAVG: 10480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10480 CPU: 42.0923, 0.00399418/step Wall: 42.0923, 0.00399418/step, 0.000355038 hours remaining, 107.570312 MB of memory in use. ENERGY: 10480 253.6486 826.3952 1744.9979 34.9509 -18.1448 -1256.4336 76.5314 0.0000 679.0547 2341.0003 75.0035 1661.9456 2348.9294 74.5426 PRESSURE: 10520 0 0 0 0 0 0 0 0 0 GPRESSURE: 10520 0 0 0 0 0 0 0 0 0 PRESSAVG: 10520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10520 CPU: 42.2507, 0.00396112/step Wall: 42.2507, 0.00396112/step, 0.000308087 hours remaining, 107.570312 MB of memory in use. ENERGY: 10520 249.7222 824.4330 1747.7753 32.1517 -18.1678 -1245.2281 75.6717 0.0000 678.6495 2345.0075 74.9587 1666.3580 2352.7875 74.3610 PRESSURE: 10560 0 0 0 0 0 0 0 0 0 GPRESSURE: 10560 0 0 0 0 0 0 0 0 0 PRESSAVG: 10560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10560 CPU: 42.4091, 0.0039597/step Wall: 42.4091, 0.0039597/step, 0.00026398 hours remaining, 107.570312 MB of memory in use. ENERGY: 10560 248.7055 818.9008 1733.1299 36.6525 -18.1884 -1225.8274 75.6562 0.0000 683.3264 2352.3556 75.4753 1669.0291 2360.6630 74.5020 PRESSURE: 10600 0 0 0 0 0 0 0 0 0 GPRESSURE: 10600 0 0 0 0 0 0 0 0 0 PRESSAVG: 10600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10600 0 0 0 0 0 0 0 0 0 TIMING: 10600 CPU: 42.5677, 0.0039637/step Wall: 42.5677, 0.0039637/step, 0.000220205 hours remaining, 107.570312 MB of memory in use. ENERGY: 10600 254.5112 818.7939 1748.8152 35.0084 -18.2770 -1242.3143 75.6921 0.0000 675.2370 2347.4666 74.5818 1672.2296 2355.3497 74.9812 PRESSURE: 10640 0 0 0 0 0 0 0 0 0 GPRESSURE: 10640 0 0 0 0 0 0 0 0 0 PRESSAVG: 10640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10640 0 0 0 0 0 0 0 0 0 TIMING: 10640 CPU: 42.7262, 0.00396365/step Wall: 42.7262, 0.00396365/step, 0.000176162 hours remaining, 107.570312 MB of memory in use. ENERGY: 10640 255.5404 817.4167 1753.2532 35.2718 -17.7968 -1250.5237 78.5601 0.0000 675.2362 2346.9579 74.5817 1671.7217 2355.7417 74.5231 PRESSURE: 10680 0 0 0 0 0 0 0 0 0 GPRESSURE: 10680 0 0 0 0 0 0 0 0 0 PRESSAVG: 10680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10680 0 0 0 0 0 0 0 0 0 TIMING: 10680 CPU: 42.8846, 0.0039602/step Wall: 42.8846, 0.00396018/step, 0.000132006 hours remaining, 107.570312 MB of memory in use. ENERGY: 10680 255.9667 825.9137 1751.8377 30.4366 -17.5092 -1248.6279 81.9173 0.0000 667.5095 2347.4443 73.7283 1679.9348 2355.3465 74.6506 PRESSURE: 10720 0 0 0 0 0 0 0 0 0 GPRESSURE: 10720 0 0 0 0 0 0 0 0 0 PRESSAVG: 10720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10720 0 0 0 0 0 0 0 0 0 TIMING: 10720 CPU: 43.0439, 0.00398167/step Wall: 43.0439, 0.0039817/step, 8.84822e-05 hours remaining, 107.570312 MB of memory in use. ENERGY: 10720 250.5249 818.5029 1746.4953 33.8578 -16.8519 -1228.5817 82.9222 0.0000 662.5889 2349.4584 73.1848 1686.8695 2357.8334 74.3044 PRESSURE: 10760 0 0 0 0 0 0 0 0 0 GPRESSURE: 10760 0 0 0 0 0 0 0 0 0 PRESSAVG: 10760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10760 0 0 0 0 0 0 0 0 0 TIMING: 10760 CPU: 43.203, 0.0039771/step Wall: 43.203, 0.0039771/step, 4.419e-05 hours remaining, 107.570312 MB of memory in use. ENERGY: 10760 257.3616 833.6095 1744.9785 36.8292 -17.5654 -1247.0770 76.9294 0.0000 667.0148 2352.0805 73.6736 1685.0657 2359.7212 74.5897 PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 PRESSAVG: 10800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10800 0 0 0 0 0 0 0 0 0 TIMING: 10800 CPU: 43.3613, 0.00395817/step Wall: 43.3613, 0.00395817/step, 0 hours remaining, 107.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10800 246.4502 814.0480 1749.0160 32.8927 -17.9026 -1220.4150 71.8982 0.0000 677.2834 2353.2710 74.8078 1675.9876 2361.2339 75.0312 TCL: Setting parameter langevintemp to 77 TCL: Running for 600 steps PRESSURE: 10800 0 0 0 0 0 0 0 0 0 GPRESSURE: 10800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10800 246.4502 814.0480 1749.0160 32.8927 -17.9026 -1220.4150 71.8982 0.0000 677.2729 2353.2606 74.8067 1675.9876 2361.3880 74.8067 PRESSURE: 10840 0 0 0 0 0 0 0 0 0 GPRESSURE: 10840 0 0 0 0 0 0 0 0 0 PRESSAVG: 10840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10840 CPU: 43.5254, 0.0039609/step Wall: 43.5254, 0.0039609/step, 0.00061614 hours remaining, 107.570312 MB of memory in use. ENERGY: 10840 259.3084 841.8219 1750.7479 29.8510 -17.7261 -1250.1951 74.9177 0.0000 659.3482 2348.0740 72.8268 1688.7257 2356.0051 74.6759 PRESSURE: 10880 0 0 0 0 0 0 0 0 0 GPRESSURE: 10880 0 0 0 0 0 0 0 0 0 PRESSAVG: 10880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10880 CPU: 43.6839, 0.00396137/step Wall: 43.6839, 0.00396137/step, 0.000572198 hours remaining, 107.570312 MB of memory in use. ENERGY: 10880 255.8692 807.3700 1751.8061 32.0118 -17.2261 -1231.9007 79.4800 0.0000 668.9941 2346.4044 73.8923 1677.4103 2354.6614 74.6290 PRESSURE: 10920 0 0 0 0 0 0 0 0 0 GPRESSURE: 10920 0 0 0 0 0 0 0 0 0 PRESSAVG: 10920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10920 CPU: 43.8423, 0.00396057/step Wall: 43.8423, 0.00396057/step, 0.000528076 hours remaining, 107.570312 MB of memory in use. ENERGY: 10920 249.8698 828.6012 1747.6180 33.7499 -17.6779 -1262.9347 79.4376 0.0000 685.0322 2343.6961 75.6637 1658.6639 2352.6080 74.4987 PRESSURE: 10960 0 0 0 0 0 0 0 0 0 GPRESSURE: 10960 0 0 0 0 0 0 0 0 0 PRESSAVG: 10960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 10960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 10960 CPU: 44.0009, 0.00396455/step Wall: 44.0009, 0.00396455/step, 0.000484556 hours remaining, 107.570312 MB of memory in use. ENERGY: 10960 260.3141 813.5183 1740.0873 34.6303 -17.2407 -1228.2756 77.9122 0.0000 665.9369 2346.8827 73.5546 1680.9458 2354.5876 74.1829 PRESSURE: 11000 0 0 0 0 0 0 0 0 0 GPRESSURE: 11000 0 0 0 0 0 0 0 0 0 PRESSAVG: 11000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11000 CPU: 44.1609, 0.00400147/step Wall: 44.1609, 0.00400147/step, 0.000444608 hours remaining, 107.570312 MB of memory in use. ENERGY: 11000 241.7021 822.0282 1749.1976 31.6449 -17.6713 -1223.3442 77.5766 0.0000 662.8488 2343.9827 73.2135 1681.1339 2351.6143 74.4231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 11000 WRITING COORDINATES TO DCD FILE Annealing.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 PRESSURE: 11040 0 0 0 0 0 0 0 0 0 GPRESSURE: 11040 0 0 0 0 0 0 0 0 0 PRESSAVG: 11040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11040 CPU: 44.4114, 0.00626273/step Wall: 44.4114, 0.00626273/step, 0.000626273 hours remaining, 107.570312 MB of memory in use. ENERGY: 11040 262.0638 824.4592 1742.4218 34.5247 -17.7509 -1242.1973 77.1678 0.0000 668.4569 2349.1459 73.8329 1680.6890 2357.4057 74.2695 PRESSURE: 11080 0 0 0 0 0 0 0 0 0 GPRESSURE: 11080 0 0 0 0 0 0 0 0 0 PRESSAVG: 11080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11080 CPU: 44.5701, 0.0039656/step Wall: 44.5701, 0.0039656/step, 0.000352498 hours remaining, 107.570312 MB of memory in use. ENERGY: 11080 264.4647 816.0108 1753.8962 34.0483 -18.5405 -1241.8807 78.0085 0.0000 664.0649 2350.0722 73.3478 1686.0073 2357.9201 74.7103 PRESSURE: 11120 0 0 0 0 0 0 0 0 0 GPRESSURE: 11120 0 0 0 0 0 0 0 0 0 PRESSAVG: 11120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11120 CPU: 44.7286, 0.00396455/step Wall: 44.7286, 0.00396455/step, 0.000308354 hours remaining, 107.570312 MB of memory in use. ENERGY: 11120 243.8297 816.5654 1758.0014 34.6800 -18.0907 -1235.8255 75.5825 0.0000 678.2847 2353.0275 74.9184 1674.7427 2360.9953 74.6834 PRESSURE: 11160 0 0 0 0 0 0 0 0 0 GPRESSURE: 11160 0 0 0 0 0 0 0 0 0 PRESSAVG: 11160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11160 CPU: 44.8872, 0.00396315/step Wall: 44.8872, 0.00396315/step, 0.00026421 hours remaining, 107.570312 MB of memory in use. ENERGY: 11160 242.7258 830.9518 1751.4565 32.0948 -18.1153 -1243.0786 77.5932 0.0000 679.0312 2352.6595 75.0009 1673.6282 2360.4682 74.9976 PRESSURE: 11200 0 0 0 0 0 0 0 0 0 GPRESSURE: 11200 0 0 0 0 0 0 0 0 0 PRESSAVG: 11200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11200 0 0 0 0 0 0 0 0 0 TIMING: 11200 CPU: 45.0625, 0.0043836/step Wall: 45.0625, 0.0043836/step, 0.000243533 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11200 260.6265 827.2282 1753.8391 37.0642 -17.9612 -1251.3496 77.2235 0.0000 667.3991 2354.0698 73.7161 1686.6707 2361.6448 74.9179 PRESSURE: 11240 0 0 0 0 0 0 0 0 0 GPRESSURE: 11240 0 0 0 0 0 0 0 0 0 PRESSAVG: 11240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11240 0 0 0 0 0 0 0 0 0 TIMING: 11240 CPU: 45.2211, 0.00396432/step Wall: 45.2211, 0.00396432/step, 0.000176192 hours remaining, 108.417969 MB of memory in use. ENERGY: 11240 245.2240 826.2036 1755.6590 34.1975 -17.7981 -1246.0893 79.9261 0.0000 680.7059 2358.0288 75.1859 1677.3229 2365.6371 75.3437 PRESSURE: 11280 0 0 0 0 0 0 0 0 0 GPRESSURE: 11280 0 0 0 0 0 0 0 0 0 PRESSAVG: 11280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11280 0 0 0 0 0 0 0 0 0 TIMING: 11280 CPU: 45.3795, 0.00395933/step Wall: 45.3794, 0.00395933/step, 0.000131978 hours remaining, 108.417969 MB of memory in use. ENERGY: 11280 252.3530 842.3994 1742.2870 38.3368 -17.9337 -1247.5937 81.5821 0.0000 672.8558 2364.2867 74.3188 1691.4309 2372.2481 75.3902 PRESSURE: 11320 0 0 0 0 0 0 0 0 0 GPRESSURE: 11320 0 0 0 0 0 0 0 0 0 PRESSAVG: 11320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11320 0 0 0 0 0 0 0 0 0 TIMING: 11320 CPU: 45.538, 0.0039646/step Wall: 45.538, 0.00396457/step, 8.81016e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 11320 258.1785 835.3252 1740.1565 34.0450 -18.0491 -1250.9279 76.3750 0.0000 685.5496 2360.6528 75.7209 1675.1032 2369.2363 75.2997 PRESSURE: 11360 0 0 0 0 0 0 0 0 0 GPRESSURE: 11360 0 0 0 0 0 0 0 0 0 PRESSAVG: 11360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11360 0 0 0 0 0 0 0 0 0 TIMING: 11360 CPU: 45.6964, 0.00396038/step Wall: 45.6964, 0.0039604/step, 4.40045e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 11360 255.9872 843.2222 1740.6209 34.3915 -18.4195 -1240.4557 76.9121 0.0000 677.7055 2369.9641 74.8545 1692.2587 2378.0608 75.4052 PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 PRESSAVG: 11400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11400 0 0 0 0 0 0 0 0 0 TIMING: 11400 CPU: 45.8547, 0.00395595/step Wall: 45.8547, 0.00395595/step, 0 hours remaining, 108.417969 MB of memory in use. ENERGY: 11400 260.1153 828.9856 1744.5573 33.1875 -18.5388 -1243.9220 78.2662 0.0000 680.2986 2362.9497 75.1409 1682.6511 2371.5415 75.5697 TCL: Setting parameter langevintemp to 78 TCL: Running for 600 steps PRESSURE: 11400 0 0 0 0 0 0 0 0 0 GPRESSURE: 11400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 11400 260.1153 828.9856 1744.5573 33.1875 -18.5388 -1243.9220 78.2662 0.0000 680.2877 2362.9388 75.1397 1682.6511 2371.4031 75.1397 PRESSURE: 11440 0 0 0 0 0 0 0 0 0 GPRESSURE: 11440 0 0 0 0 0 0 0 0 0 PRESSAVG: 11440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11440 CPU: 46.0188, 0.00396088/step Wall: 46.0188, 0.00396088/step, 0.000616137 hours remaining, 108.417969 MB of memory in use. ENERGY: 11440 250.8286 812.4026 1750.1570 31.3296 -17.9165 -1245.7677 81.6616 0.0000 700.3772 2363.0724 77.3586 1662.6952 2371.6907 75.6310 PRESSURE: 11480 0 0 0 0 0 0 0 0 0 GPRESSURE: 11480 0 0 0 0 0 0 0 0 0 PRESSAVG: 11480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11480 CPU: 46.1788, 0.00399997/step Wall: 46.1788, 0.00399997/step, 0.000577774 hours remaining, 108.417969 MB of memory in use. ENERGY: 11480 251.8807 828.9632 1742.5616 31.4781 -18.0418 -1247.8240 80.4275 0.0000 694.8123 2364.2575 76.7440 1669.4452 2372.9684 75.7470 PRESSURE: 11520 0 0 0 0 0 0 0 0 0 GPRESSURE: 11520 0 0 0 0 0 0 0 0 0 PRESSAVG: 11520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11520 CPU: 46.3372, 0.003959/step Wall: 46.3372, 0.003959/step, 0.000527867 hours remaining, 108.417969 MB of memory in use. ENERGY: 11520 261.6009 815.7335 1741.5271 37.4324 -18.4035 -1231.9815 74.4253 0.0000 680.6426 2360.9768 75.1789 1680.3343 2369.5187 75.6350 PRESSURE: 11560 0 0 0 0 0 0 0 0 0 GPRESSURE: 11560 0 0 0 0 0 0 0 0 0 PRESSAVG: 11560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11560 CPU: 46.4958, 0.00396535/step Wall: 46.4958, 0.00396535/step, 0.000484654 hours remaining, 108.417969 MB of memory in use. ENERGY: 11560 246.5291 838.2927 1742.5937 35.1817 -18.0997 -1235.1212 72.9032 0.0000 677.6737 2359.9531 74.8510 1682.2794 2368.1172 75.2866 PRESSURE: 11600 0 0 0 0 0 0 0 0 0 GPRESSURE: 11600 0 0 0 0 0 0 0 0 0 PRESSAVG: 11600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11600 CPU: 46.6543, 0.00396217/step Wall: 46.6543, 0.00396217/step, 0.000440241 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 11600 249.5662 825.1233 1746.3849 33.9326 -17.9598 -1237.5989 72.8613 0.0000 679.0970 2351.4065 75.0082 1672.3095 2360.2730 74.9695 PRESSURE: 11640 0 0 0 0 0 0 0 0 0 GPRESSURE: 11640 0 0 0 0 0 0 0 0 0 PRESSAVG: 11640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11640 CPU: 46.8126, 0.00395763/step Wall: 46.8126, 0.00395763/step, 0.000395763 hours remaining, 108.417969 MB of memory in use. ENERGY: 11640 250.8648 833.0952 1743.4710 35.3633 -18.2539 -1244.5295 74.4327 0.0000 686.2756 2360.7191 75.8011 1674.4435 2368.4334 74.8717 PRESSURE: 11680 0 0 0 0 0 0 0 0 0 GPRESSURE: 11680 0 0 0 0 0 0 0 0 0 PRESSAVG: 11680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11680 CPU: 46.9708, 0.0039541/step Wall: 46.9708, 0.0039541/step, 0.000351476 hours remaining, 108.417969 MB of memory in use. ENERGY: 11680 259.4160 821.7204 1749.5551 35.8933 -18.2185 -1240.3615 73.6610 0.0000 681.0383 2362.7040 75.2226 1681.6657 2370.2732 75.6164 PRESSURE: 11720 0 0 0 0 0 0 0 0 0 GPRESSURE: 11720 0 0 0 0 0 0 0 0 0 PRESSAVG: 11720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11720 CPU: 47.1302, 0.00398602/step Wall: 47.1302, 0.00398602/step, 0.000310024 hours remaining, 108.417969 MB of memory in use. ENERGY: 11720 254.4688 818.4840 1745.9430 36.6207 -17.9788 -1234.4098 76.0167 0.0000 688.8188 2367.9634 76.0820 1679.1446 2376.4357 75.7994 PRESSURE: 11760 0 0 0 0 0 0 0 0 0 GPRESSURE: 11760 0 0 0 0 0 0 0 0 0 PRESSAVG: 11760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 11760 CPU: 47.2883, 0.0039534/step Wall: 47.2883, 0.0039534/step, 0.00026356 hours remaining, 108.417969 MB of memory in use. ENERGY: 11760 260.0816 828.1866 1751.6326 32.7195 -17.9350 -1241.1200 76.8898 0.0000 680.9897 2371.4448 75.2172 1690.4551 2379.6167 75.8557 PRESSURE: 11800 0 0 0 0 0 0 0 0 0 GPRESSURE: 11800 0 0 0 0 0 0 0 0 0 PRESSAVG: 11800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11800 0 0 0 0 0 0 0 0 0 TIMING: 11800 CPU: 47.4464, 0.0039516/step Wall: 47.4464, 0.0039516/step, 0.000219533 hours remaining, 108.417969 MB of memory in use. ENERGY: 11800 237.9516 827.9892 1755.7571 33.0474 -17.9770 -1241.6091 79.4434 0.0000 695.7267 2370.3293 76.8450 1674.6026 2378.1687 75.9832 PRESSURE: 11840 0 0 0 0 0 0 0 0 0 GPRESSURE: 11840 0 0 0 0 0 0 0 0 0 PRESSAVG: 11840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11840 0 0 0 0 0 0 0 0 0 TIMING: 11840 CPU: 47.6046, 0.00395563/step Wall: 47.6046, 0.00395563/step, 0.000175806 hours remaining, 108.417969 MB of memory in use. ENERGY: 11840 261.5447 831.7681 1753.9263 34.6897 -17.7281 -1253.2017 76.6421 0.0000 690.9694 2378.6104 76.3195 1687.6410 2385.8827 76.2172 PRESSURE: 11880 0 0 0 0 0 0 0 0 0 GPRESSURE: 11880 0 0 0 0 0 0 0 0 0 PRESSAVG: 11880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11880 0 0 0 0 0 0 0 0 0 TIMING: 11880 CPU: 47.7628, 0.0039542/step Wall: 47.7628, 0.0039542/step, 0.000131807 hours remaining, 108.417969 MB of memory in use. ENERGY: 11880 258.1474 834.8683 1749.0007 33.1926 -18.0929 -1249.6017 78.7096 0.0000 687.6572 2373.8811 75.9536 1686.2239 2382.3012 76.0227 PRESSURE: 11920 0 0 0 0 0 0 0 0 0 GPRESSURE: 11920 0 0 0 0 0 0 0 0 0 PRESSAVG: 11920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11920 0 0 0 0 0 0 0 0 0 TIMING: 11920 CPU: 47.921, 0.00395387/step Wall: 47.921, 0.00395387/step, 8.78639e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 11920 258.5974 813.3166 1756.6372 33.3749 -17.9060 -1238.9825 77.5523 0.0000 688.1253 2370.7152 76.0054 1682.5899 2379.4636 75.8225 PRESSURE: 11960 0 0 0 0 0 0 0 0 0 GPRESSURE: 11960 0 0 0 0 0 0 0 0 0 PRESSAVG: 11960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 11960 0 0 0 0 0 0 0 0 0 TIMING: 11960 CPU: 48.0804, 0.0039858/step Wall: 48.0804, 0.0039858/step, 4.42866e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 11960 250.1922 830.9567 1749.9930 31.5343 -17.8264 -1238.9755 76.4654 0.0000 692.9445 2375.2842 76.5376 1682.3397 2384.5060 76.0376 PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 PRESSAVG: 12000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12000 0 0 0 0 0 0 0 0 0 TIMING: 12000 CPU: 48.2384, 0.00395018/step Wall: 48.2384, 0.00395018/step, 0 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 259.1505 831.9737 1746.9781 31.9295 -18.0428 -1224.8836 75.8869 0.0000 683.6411 2386.6333 75.5101 1702.9922 2394.8184 76.1308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 12000 WRITING COORDINATES TO DCD FILE Annealing.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 79 TCL: Running for 600 steps PRESSURE: 12000 0 0 0 0 0 0 0 0 0 GPRESSURE: 12000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12000 259.1505 831.9737 1746.9781 31.9295 -18.0428 -1224.8836 75.8869 0.0000 683.6298 2386.6220 75.5088 1702.9922 2394.3679 75.5088 PRESSURE: 12040 0 0 0 0 0 0 0 0 0 GPRESSURE: 12040 0 0 0 0 0 0 0 0 0 PRESSAVG: 12040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12040 CPU: 48.5104, 0.00398332/step Wall: 48.5104, 0.00398332/step, 0.000619628 hours remaining, 108.417969 MB of memory in use. ENERGY: 12040 251.8409 835.4045 1747.2909 33.5824 -18.0782 -1240.7445 76.7143 0.0000 697.1375 2383.1477 77.0008 1686.0102 2391.7474 76.5481 PRESSURE: 12080 0 0 0 0 0 0 0 0 0 GPRESSURE: 12080 0 0 0 0 0 0 0 0 0 PRESSAVG: 12080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12080 CPU: 48.6686, 0.0039554/step Wall: 48.6686, 0.0039554/step, 0.000571336 hours remaining, 108.417969 MB of memory in use. ENERGY: 12080 261.1569 822.6549 1751.3615 30.5354 -18.0156 -1240.2487 72.5853 0.0000 706.2122 2386.2420 78.0031 1680.0298 2394.3702 77.0820 PRESSURE: 12120 0 0 0 0 0 0 0 0 0 GPRESSURE: 12120 0 0 0 0 0 0 0 0 0 PRESSAVG: 12120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12120 CPU: 48.8267, 0.00395408/step Wall: 48.8267, 0.00395408/step, 0.00052721 hours remaining, 108.417969 MB of memory in use. ENERGY: 12120 240.7018 832.8330 1756.8620 37.4005 -18.3383 -1240.1523 73.5272 0.0000 700.0988 2382.9327 77.3279 1682.8339 2390.5901 76.9931 PRESSURE: 12160 0 0 0 0 0 0 0 0 0 GPRESSURE: 12160 0 0 0 0 0 0 0 0 0 PRESSAVG: 12160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12160 CPU: 48.9849, 0.0039538/step Wall: 48.9849, 0.0039538/step, 0.000483242 hours remaining, 108.417969 MB of memory in use. ENERGY: 12160 258.2242 814.6101 1749.3053 36.8402 -18.4658 -1230.8181 80.4031 0.0000 691.5630 2381.6619 76.3851 1690.0989 2389.5314 76.7323 PRESSURE: 12200 0 0 0 0 0 0 0 0 0 GPRESSURE: 12200 0 0 0 0 0 0 0 0 0 PRESSAVG: 12200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12200 CPU: 49.1444, 0.00398735/step Wall: 49.1444, 0.00398733/step, 0.000443037 hours remaining, 108.417969 MB of memory in use. ENERGY: 12200 270.0951 837.5469 1743.8440 29.1613 -18.4390 -1252.1169 84.9135 0.0000 692.7238 2387.7287 76.5133 1695.0049 2395.4119 76.1674 PRESSURE: 12240 0 0 0 0 0 0 0 0 0 GPRESSURE: 12240 0 0 0 0 0 0 0 0 0 PRESSAVG: 12240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12240 CPU: 49.3026, 0.00395435/step Wall: 49.3026, 0.00395437/step, 0.000395437 hours remaining, 108.417969 MB of memory in use. ENERGY: 12240 254.6658 830.2980 1743.8356 34.4493 -18.5571 -1234.0820 84.5146 0.0000 688.9430 2384.0672 76.0957 1695.1242 2392.3931 76.4543 LDB: ============= START OF LOAD BALANCING ============== 51.8555 LDB: ============== END OF LOAD BALANCING =============== 51.8556 LDB: =============== DONE WITH MIGRATION ================ 51.8557 PRESSURE: 12280 0 0 0 0 0 0 0 0 0 GPRESSURE: 12280 0 0 0 0 0 0 0 0 0 PRESSAVG: 12280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12280 CPU: 49.4609, 0.0039577/step Wall: 49.4609, 0.0039577/step, 0.000351796 hours remaining, 108.417969 MB of memory in use. ENERGY: 12280 257.0613 836.1491 1743.4740 36.9036 -18.0763 -1236.6773 79.5999 0.0000 692.0655 2390.4998 76.4406 1698.4343 2399.0319 76.7286 PRESSURE: 12320 0 0 0 0 0 0 0 0 0 GPRESSURE: 12320 0 0 0 0 0 0 0 0 0 PRESSAVG: 12320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12320 CPU: 49.6194, 0.00396232/step Wall: 49.6194, 0.00396232/step, 0.00030818 hours remaining, 108.417969 MB of memory in use. ENERGY: 12320 259.3936 843.7921 1751.8583 33.2191 -18.2626 -1247.3216 73.4219 0.0000 702.0320 2398.1328 77.5414 1696.1008 2406.5917 77.6044 PRESSURE: 12360 0 0 0 0 0 0 0 0 0 GPRESSURE: 12360 0 0 0 0 0 0 0 0 0 PRESSAVG: 12360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12360 CPU: 49.7778, 0.0039619/step Wall: 49.7778, 0.0039619/step, 0.000264127 hours remaining, 108.417969 MB of memory in use. ENERGY: 12360 263.1033 836.7319 1751.0360 32.4656 -17.7069 -1233.7542 74.4470 0.0000 688.5407 2394.8634 76.0512 1706.3228 2403.4550 77.1900 LDB: ============= START OF LOAD BALANCING ============== 52.2519 LDB: ============== END OF LOAD BALANCING =============== 52.252 LDB: =============== DONE WITH MIGRATION ================ 52.252 PRESSURE: 12400 0 0 0 0 0 0 0 0 0 GPRESSURE: 12400 0 0 0 0 0 0 0 0 0 PRESSAVG: 12400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12400 0 0 0 0 0 0 0 0 0 TIMING: 12400 CPU: 49.9362, 0.00396007/step Wall: 49.9362, 0.00396005/step, 0.000220003 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12400 250.6815 834.7594 1741.9092 36.6538 -17.4755 -1238.6670 80.1599 0.0000 710.2673 2398.2886 78.4510 1688.0213 2406.5794 77.2565 PRESSURE: 12440 0 0 0 0 0 0 0 0 0 GPRESSURE: 12440 0 0 0 0 0 0 0 0 0 PRESSAVG: 12440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12440 0 0 0 0 0 0 0 0 0 TIMING: 12440 CPU: 50.0952, 0.00397393/step Wall: 50.0952, 0.00397395/step, 0.00017662 hours remaining, 108.417969 MB of memory in use. ENERGY: 12440 253.5015 825.4090 1749.2803 39.5251 -18.3618 -1234.5146 78.5557 0.0000 700.3893 2393.7845 77.3599 1693.3952 2402.1907 77.4371 PRESSURE: 12480 0 0 0 0 0 0 0 0 0 GPRESSURE: 12480 0 0 0 0 0 0 0 0 0 PRESSAVG: 12480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12480 0 0 0 0 0 0 0 0 0 TIMING: 12480 CPU: 50.2533, 0.00395275/step Wall: 50.2533, 0.00395275/step, 0.000131758 hours remaining, 108.417969 MB of memory in use. ENERGY: 12480 260.5920 828.7747 1751.0904 33.7324 -18.2534 -1243.7436 80.2094 0.0000 705.8209 2398.2228 77.9599 1692.4019 2406.8383 77.3184 PRESSURE: 12520 0 0 0 0 0 0 0 0 0 GPRESSURE: 12520 0 0 0 0 0 0 0 0 0 PRESSAVG: 12520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12520 0 0 0 0 0 0 0 0 0 TIMING: 12520 CPU: 50.4114, 0.00395125/step Wall: 50.4114, 0.00395125/step, 8.78055e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 12520 250.1975 842.6038 1744.9236 34.1489 -18.5143 -1238.9371 75.1577 0.0000 710.2641 2399.8442 78.4506 1689.5801 2409.2687 77.9648 PRESSURE: 12560 0 0 0 0 0 0 0 0 0 GPRESSURE: 12560 0 0 0 0 0 0 0 0 0 PRESSAVG: 12560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12560 0 0 0 0 0 0 0 0 0 TIMING: 12560 CPU: 50.5696, 0.00395595/step Wall: 50.5696, 0.00395595/step, 4.3955e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 12560 260.2204 836.3687 1739.3316 36.3387 -18.5830 -1235.2837 77.5522 0.0000 703.8834 2399.8283 77.7459 1695.9450 2408.7290 77.6668 PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 PRESSAVG: 12600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12600 0 0 0 0 0 0 0 0 0 TIMING: 12600 CPU: 50.7275, 0.00394862/step Wall: 50.7275, 0.0039486/step, 0 hours remaining, 108.417969 MB of memory in use. ENERGY: 12600 252.1581 839.5763 1733.3916 32.7208 -18.0634 -1226.6499 78.7965 0.0000 708.4081 2400.3380 78.2456 1691.9299 2408.4593 77.6756 TCL: Setting parameter langevintemp to 80 TCL: Running for 600 steps PRESSURE: 12600 0 0 0 0 0 0 0 0 0 GPRESSURE: 12600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 12600 252.1581 839.5763 1733.3916 32.7208 -18.0634 -1226.6499 78.7965 0.0000 708.3964 2400.3264 78.2444 1691.9299 2408.6593 78.2444 PRESSURE: 12640 0 0 0 0 0 0 0 0 0 GPRESSURE: 12640 0 0 0 0 0 0 0 0 0 PRESSAVG: 12640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12640 CPU: 50.8914, 0.00395375/step Wall: 50.8914, 0.00395375/step, 0.000615028 hours remaining, 108.417969 MB of memory in use. ENERGY: 12640 246.2530 829.5418 1744.0080 38.3966 -18.2174 -1230.2442 79.6119 0.0000 710.2810 2399.6306 78.4525 1689.3496 2408.9115 77.4526 PRESSURE: 12680 0 0 0 0 0 0 0 0 0 GPRESSURE: 12680 0 0 0 0 0 0 0 0 0 PRESSAVG: 12680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12680 CPU: 51.0496, 0.00395655/step Wall: 51.0496, 0.00395655/step, 0.000571502 hours remaining, 108.417969 MB of memory in use. ENERGY: 12680 260.1268 825.7618 1749.0313 32.4436 -17.6943 -1242.4199 82.4641 0.0000 705.1250 2394.8383 77.8830 1689.7133 2404.4978 76.9437 PRESSURE: 12720 0 0 0 0 0 0 0 0 0 GPRESSURE: 12720 0 0 0 0 0 0 0 0 0 PRESSAVG: 12720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12720 CPU: 51.2086, 0.00397515/step Wall: 51.2086, 0.00397515/step, 0.00053002 hours remaining, 108.417969 MB of memory in use. ENERGY: 12720 254.0843 815.1703 1753.4007 38.0551 -17.8971 -1242.9264 81.5253 0.0000 709.9721 2391.3845 78.4184 1681.4123 2400.4256 77.1409 PRESSURE: 12760 0 0 0 0 0 0 0 0 0 GPRESSURE: 12760 0 0 0 0 0 0 0 0 0 PRESSAVG: 12760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12760 CPU: 51.3668, 0.00395362/step Wall: 51.3668, 0.00395362/step, 0.000483221 hours remaining, 108.417969 MB of memory in use. ENERGY: 12760 261.3497 806.2219 1764.8270 35.2738 -17.9642 -1232.5218 78.1754 0.0000 705.9600 2401.3218 77.9753 1695.3618 2409.5930 77.3254 PRESSURE: 12800 0 0 0 0 0 0 0 0 0 GPRESSURE: 12800 0 0 0 0 0 0 0 0 0 PRESSAVG: 12800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12800 CPU: 51.5252, 0.00396028/step Wall: 51.5252, 0.00396028/step, 0.000440031 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 12800 270.8117 828.7140 1758.6154 35.5219 -17.7235 -1240.9566 78.4149 0.0000 688.3219 2401.7197 76.0271 1713.3978 2409.3782 77.5308 PRESSURE: 12840 0 0 0 0 0 0 0 0 0 GPRESSURE: 12840 0 0 0 0 0 0 0 0 0 PRESSAVG: 12840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12840 CPU: 51.6835, 0.00395657/step Wall: 51.6835, 0.00395657/step, 0.000395657 hours remaining, 108.417969 MB of memory in use. ENERGY: 12840 262.6372 827.2146 1762.7760 32.3326 -17.7330 -1240.7477 79.0344 0.0000 703.1398 2408.6541 77.6638 1705.5142 2417.7130 77.1616 PRESSURE: 12880 0 0 0 0 0 0 0 0 0 GPRESSURE: 12880 0 0 0 0 0 0 0 0 0 PRESSAVG: 12880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12880 CPU: 51.8416, 0.00395463/step Wall: 51.8416, 0.00395463/step, 0.000351522 hours remaining, 108.417969 MB of memory in use. ENERGY: 12880 265.0488 813.9166 1755.9983 36.0607 -18.1745 -1232.5311 79.7006 0.0000 704.4947 2404.5139 77.8134 1700.0192 2412.0961 77.7719 PRESSURE: 12920 0 0 0 0 0 0 0 0 0 GPRESSURE: 12920 0 0 0 0 0 0 0 0 0 PRESSAVG: 12920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12920 CPU: 51.9998, 0.00395478/step Wall: 51.9998, 0.00395478/step, 0.000307594 hours remaining, 108.417969 MB of memory in use. ENERGY: 12920 264.5278 847.2421 1751.3663 34.1876 -18.4976 -1252.2575 80.8712 0.0000 697.2024 2404.6422 77.0079 1707.4398 2412.8306 77.7681 PRESSURE: 12960 0 0 0 0 0 0 0 0 0 GPRESSURE: 12960 0 0 0 0 0 0 0 0 0 PRESSAVG: 12960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 12960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 12960 CPU: 52.1593, 0.00398655/step Wall: 52.1593, 0.00398655/step, 0.00026577 hours remaining, 108.417969 MB of memory in use. ENERGY: 12960 250.6612 831.0702 1748.5340 35.7746 -18.1344 -1230.5030 84.4605 0.0000 701.7839 2403.6470 77.5140 1701.8631 2412.8218 77.4995 PRESSURE: 13000 0 0 0 0 0 0 0 0 0 GPRESSURE: 13000 0 0 0 0 0 0 0 0 0 PRESSAVG: 13000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13000 0 0 0 0 0 0 0 0 0 TIMING: 13000 CPU: 52.3175, 0.00395407/step Wall: 52.3175, 0.00395407/step, 0.000219671 hours remaining, 108.417969 MB of memory in use. ENERGY: 13000 267.8770 835.4919 1761.9570 29.4649 -18.3309 -1256.9153 81.3272 0.0000 705.2578 2406.1296 77.8977 1700.8717 2414.6332 77.9321 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 13000 WRITING COORDINATES TO DCD FILE Annealing.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 PRESSURE: 13040 0 0 0 0 0 0 0 0 0 GPRESSURE: 13040 0 0 0 0 0 0 0 0 0 PRESSAVG: 13040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13040 0 0 0 0 0 0 0 0 0 TIMING: 13040 CPU: 52.5151, 0.00494085/step Wall: 52.5151, 0.00494085/step, 0.000219593 hours remaining, 108.417969 MB of memory in use. ENERGY: 13040 260.5163 834.8926 1748.0178 34.5309 -18.0112 -1221.7271 75.7903 0.0000 700.1011 2414.1106 77.3281 1714.0095 2422.5097 77.8864 PRESSURE: 13080 0 0 0 0 0 0 0 0 0 GPRESSURE: 13080 0 0 0 0 0 0 0 0 0 PRESSAVG: 13080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13080 0 0 0 0 0 0 0 0 0 TIMING: 13080 CPU: 52.6732, 0.00395365/step Wall: 52.6732, 0.00395365/step, 0.000131788 hours remaining, 108.417969 MB of memory in use. ENERGY: 13080 258.7314 821.6179 1761.3396 33.3387 -18.3036 -1245.2232 77.7257 0.0000 713.4959 2402.7224 78.8076 1689.2266 2412.1534 77.8988 PRESSURE: 13120 0 0 0 0 0 0 0 0 0 GPRESSURE: 13120 0 0 0 0 0 0 0 0 0 PRESSAVG: 13120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13120 0 0 0 0 0 0 0 0 0 TIMING: 13120 CPU: 52.8313, 0.00395105/step Wall: 52.8313, 0.00395105/step, 8.78011e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 13120 266.6330 836.7545 1758.9253 37.3598 -17.8859 -1254.4810 80.7339 0.0000 700.2171 2408.2568 77.3409 1708.0397 2417.0898 77.6437 PRESSURE: 13160 0 0 0 0 0 0 0 0 0 GPRESSURE: 13160 0 0 0 0 0 0 0 0 0 PRESSAVG: 13160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13160 0 0 0 0 0 0 0 0 0 TIMING: 13160 CPU: 52.9894, 0.00395287/step Wall: 52.9894, 0.00395287/step, 4.39208e-05 hours remaining, 108.417969 MB of memory in use. ENERGY: 13160 252.3088 852.7333 1758.2823 34.0808 -17.4112 -1246.9959 80.8411 0.0000 697.1569 2410.9961 77.0029 1713.8392 2419.0001 77.3802 PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 PRESSAVG: 13200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13200 0 0 0 0 0 0 0 0 0 TIMING: 13200 CPU: 53.1486, 0.00397936/step Wall: 53.1486, 0.00397936/step, 0 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13200 266.4666 838.7694 1759.5582 35.5455 -17.8454 -1240.2361 76.1000 0.0000 695.2014 2413.5598 76.7869 1718.3583 2421.6669 78.0690 TCL: Setting parameter langevintemp to 81 TCL: Running for 600 steps PRESSURE: 13200 0 0 0 0 0 0 0 0 0 GPRESSURE: 13200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13200 266.4666 838.7694 1759.5582 35.5455 -17.8454 -1240.2361 76.1000 0.0000 695.1899 2413.5482 76.7857 1718.3583 2421.7761 76.7857 PRESSURE: 13240 0 0 0 0 0 0 0 0 0 GPRESSURE: 13240 0 0 0 0 0 0 0 0 0 PRESSAVG: 13240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13240 CPU: 53.3123, 0.0039513/step Wall: 53.3123, 0.0039513/step, 0.000614647 hours remaining, 108.417969 MB of memory in use. ENERGY: 13240 256.0231 847.5359 1760.4888 32.1340 -17.7876 -1247.0793 80.0097 0.0000 706.1598 2417.4845 77.9973 1711.3247 2425.9714 78.1615 PRESSURE: 13280 0 0 0 0 0 0 0 0 0 GPRESSURE: 13280 0 0 0 0 0 0 0 0 0 PRESSAVG: 13280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13280 CPU: 53.4704, 0.00395297/step Wall: 53.4704, 0.00395297/step, 0.000570985 hours remaining, 108.417969 MB of memory in use. ENERGY: 13280 259.1047 847.5434 1758.8472 33.5455 -18.0448 -1247.8739 76.0500 0.0000 706.7421 2415.9142 78.0616 1709.1721 2424.8070 78.5078 PRESSURE: 13320 0 0 0 0 0 0 0 0 0 GPRESSURE: 13320 0 0 0 0 0 0 0 0 0 PRESSAVG: 13320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13320 CPU: 53.6287, 0.00395647/step Wall: 53.6287, 0.00395647/step, 0.00052753 hours remaining, 108.417969 MB of memory in use. ENERGY: 13320 264.2525 849.5193 1748.9155 33.0969 -18.1773 -1252.5782 78.0258 0.0000 711.7728 2414.8273 78.6173 1703.0545 2423.7494 78.3832 PRESSURE: 13360 0 0 0 0 0 0 0 0 0 GPRESSURE: 13360 0 0 0 0 0 0 0 0 0 PRESSAVG: 13360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13360 CPU: 53.7867, 0.00395155/step Wall: 53.7867, 0.00395155/step, 0.000482967 hours remaining, 108.417969 MB of memory in use. ENERGY: 13360 264.6329 835.4084 1748.0953 29.1137 -17.9199 -1240.8092 72.3533 0.0000 718.4002 2409.2748 79.3493 1690.8746 2417.9988 78.1202 PRESSURE: 13400 0 0 0 0 0 0 0 0 0 GPRESSURE: 13400 0 0 0 0 0 0 0 0 0 PRESSAVG: 13400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13400 CPU: 53.9448, 0.00395283/step Wall: 53.9448, 0.00395283/step, 0.000439203 hours remaining, 108.417969 MB of memory in use. ENERGY: 13400 266.4567 849.5609 1748.2192 34.8585 -17.6822 -1241.0553 71.1985 0.0000 692.8301 2404.3864 76.5250 1711.5563 2412.9156 77.8840 PRESSURE: 13440 0 0 0 0 0 0 0 0 0 GPRESSURE: 13440 0 0 0 0 0 0 0 0 0 PRESSAVG: 13440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13440 CPU: 54.1042, 0.00398443/step Wall: 54.1042, 0.00398443/step, 0.000398443 hours remaining, 108.417969 MB of memory in use. ENERGY: 13440 254.1478 847.7409 1760.2661 35.1730 -17.4777 -1242.2213 74.6647 0.0000 696.3891 2408.6826 76.9181 1712.2935 2417.2845 77.7758 PRESSURE: 13480 0 0 0 0 0 0 0 0 0 GPRESSURE: 13480 0 0 0 0 0 0 0 0 0 PRESSAVG: 13480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13480 CPU: 54.2623, 0.00395147/step Wall: 54.2623, 0.00395147/step, 0.000351242 hours remaining, 108.417969 MB of memory in use. ENERGY: 13480 273.2127 842.9227 1755.8492 34.3804 -17.5332 -1265.3084 81.5858 0.0000 708.4107 2413.5200 78.2459 1705.1093 2421.3087 77.9931 PRESSURE: 13520 0 0 0 0 0 0 0 0 0 GPRESSURE: 13520 0 0 0 0 0 0 0 0 0 PRESSAVG: 13520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13520 CPU: 54.4204, 0.00395273/step Wall: 54.4204, 0.00395273/step, 0.000307435 hours remaining, 108.417969 MB of memory in use. ENERGY: 13520 261.0968 846.1502 1752.4800 33.1414 -17.7740 -1237.3331 81.6372 0.0000 695.7609 2415.1593 76.8487 1719.3984 2423.2047 77.9397 PRESSURE: 13560 0 0 0 0 0 0 0 0 0 GPRESSURE: 13560 0 0 0 0 0 0 0 0 0 PRESSAVG: 13560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13560 CPU: 54.5788, 0.00395995/step Wall: 54.5788, 0.00395995/step, 0.000263997 hours remaining, 108.417969 MB of memory in use. ENERGY: 13560 259.4933 838.9481 1748.6773 36.8741 -17.9290 -1235.0038 78.2388 0.0000 706.6458 2415.9447 78.0510 1709.2988 2424.2297 78.1423 PRESSURE: 13600 0 0 0 0 0 0 0 0 0 GPRESSURE: 13600 0 0 0 0 0 0 0 0 0 PRESSAVG: 13600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13600 0 0 0 0 0 0 0 0 0 TIMING: 13600 CPU: 54.7368, 0.00395107/step Wall: 54.7368, 0.00395107/step, 0.000219504 hours remaining, 108.417969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 13600 258.4753 856.7567 1757.0070 35.9059 -17.7367 -1259.8740 81.8925 0.0000 704.2482 2416.6749 77.7862 1712.4267 2425.4516 78.4366 PRESSURE: 13640 0 0 0 0 0 0 0 0 0 GPRESSURE: 13640 0 0 0 0 0 0 0 0 0 PRESSAVG: 13640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13640 0 0 0 0 0 0 0 0 0 TIMING: 13640 CPU: 54.8949, 0.00395232/step Wall: 54.8949, 0.0039523/step, 0.000175658 hours remaining, 108.417969 MB of memory in use. ENERGY: 13640 247.3792 837.8466 1740.7581 33.8981 -18.1696 -1216.6376 79.6480 0.0000 709.1070 2413.8299 78.3228 1704.7229 2422.4337 78.1257 PRESSURE: 13680 0 0 0 0 0 0 0 0 0 GPRESSURE: 13680 0 0 0 0 0 0 0 0 0 PRESSAVG: 13680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13680 0 0 0 0 0 0 0 0 0 TIMING: 13680 CPU: 55.0577, 0.00406965/step Wall: 55.0577, 0.00406967/step, 0.000135656 hours remaining, 109.390625 MB of memory in use. ENERGY: 13680 260.2349 843.9851 1748.9704 33.0154 -18.2452 -1256.9860 75.3297 0.0000 721.0614 2407.3657 79.6432 1686.3043 2415.7912 78.4380 PRESSURE: 13720 0 0 0 0 0 0 0 0 0 GPRESSURE: 13720 0 0 0 0 0 0 0 0 0 PRESSAVG: 13720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13720 0 0 0 0 0 0 0 0 0 TIMING: 13720 CPU: 55.2223, 0.00411615/step Wall: 55.2223, 0.00411615/step, 9.14701e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 13720 261.4446 829.4542 1755.0372 37.2355 -17.7976 -1244.2606 80.3588 0.0000 709.3150 2410.7871 78.3458 1701.4721 2420.0331 78.3743 PRESSURE: 13760 0 0 0 0 0 0 0 0 0 GPRESSURE: 13760 0 0 0 0 0 0 0 0 0 PRESSAVG: 13760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13760 0 0 0 0 0 0 0 0 0 TIMING: 13760 CPU: 55.3804, 0.00395262/step Wall: 55.3804, 0.00395262/step, 4.3918e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 13760 249.6803 845.2498 1754.7071 35.2002 -17.9167 -1233.6166 78.6004 0.0000 703.8263 2415.7307 77.7396 1711.9044 2424.5818 77.8995 PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 PRESSAVG: 13800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13800 0 0 0 0 0 0 0 0 0 TIMING: 13800 CPU: 55.5385, 0.00395075/step Wall: 55.5385, 0.00395075/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 13800 263.7184 834.0242 1753.0461 37.3654 -18.3976 -1226.1595 76.8835 0.0000 706.9330 2427.4134 78.0827 1720.4803 2435.5255 79.0119 TCL: Setting parameter langevintemp to 82 TCL: Running for 600 steps PRESSURE: 13800 0 0 0 0 0 0 0 0 0 GPRESSURE: 13800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 13800 263.7184 834.0242 1753.0461 37.3654 -18.3976 -1226.1595 76.8835 0.0000 706.9203 2427.4006 78.0813 1720.4803 2435.3921 78.0813 PRESSURE: 13840 0 0 0 0 0 0 0 0 0 GPRESSURE: 13840 0 0 0 0 0 0 0 0 0 PRESSAVG: 13840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13840 CPU: 55.7021, 0.00394973/step Wall: 55.7021, 0.00394973/step, 0.000614402 hours remaining, 109.390625 MB of memory in use. ENERGY: 13840 275.0675 833.8015 1746.7034 37.7392 -18.4103 -1238.8325 75.3006 0.0000 719.3286 2430.6981 79.4519 1711.3695 2438.6632 78.9218 PRESSURE: 13880 0 0 0 0 0 0 0 0 0 GPRESSURE: 13880 0 0 0 0 0 0 0 0 0 PRESSAVG: 13880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13880 CPU: 55.8603, 0.00395418/step Wall: 55.8603, 0.00395418/step, 0.000571159 hours remaining, 109.390625 MB of memory in use. ENERGY: 13880 266.0602 839.5907 1762.6728 38.3074 -18.2647 -1233.0432 80.0969 0.0000 703.1415 2438.5616 77.6639 1735.4201 2446.0934 79.1183 PRESSURE: 13920 0 0 0 0 0 0 0 0 0 GPRESSURE: 13920 0 0 0 0 0 0 0 0 0 PRESSAVG: 13920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13920 CPU: 56.0184, 0.00395297/step Wall: 56.0184, 0.00395297/step, 0.000527063 hours remaining, 109.390625 MB of memory in use. ENERGY: 13920 257.1211 833.5334 1754.3577 31.1160 -18.0182 -1225.8158 81.2566 0.0000 720.0894 2433.6402 79.5359 1713.5508 2441.8609 79.6553 PRESSURE: 13960 0 0 0 0 0 0 0 0 0 GPRESSURE: 13960 0 0 0 0 0 0 0 0 0 PRESSAVG: 13960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 13960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 13960 CPU: 56.178, 0.0039897/step Wall: 56.178, 0.0039897/step, 0.00048763 hours remaining, 109.390625 MB of memory in use. ENERGY: 13960 261.4430 843.7986 1753.0489 36.9552 -18.4566 -1228.7888 79.2491 0.0000 702.7576 2430.0069 77.6215 1727.2493 2437.7915 79.0496 PRESSURE: 14000 0 0 0 0 0 0 0 0 0 GPRESSURE: 14000 0 0 0 0 0 0 0 0 0 PRESSAVG: 14000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14000 CPU: 56.3363, 0.00395648/step Wall: 56.3363, 0.00395648/step, 0.000439609 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14000 257.9498 821.9119 1762.9533 34.9529 -17.7950 -1228.7870 79.6889 0.0000 718.7057 2429.5805 79.3830 1710.8748 2437.9289 78.9659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 14000 WRITING COORDINATES TO DCD FILE Annealing.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 PRESSURE: 14040 0 0 0 0 0 0 0 0 0 GPRESSURE: 14040 0 0 0 0 0 0 0 0 0 PRESSAVG: 14040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14040 CPU: 56.5319, 0.00489028/step Wall: 56.5319, 0.00489028/step, 0.000489028 hours remaining, 109.390625 MB of memory in use. ENERGY: 14040 269.1190 845.3074 1746.6957 35.0853 -18.0369 -1241.9073 79.0080 0.0000 712.4846 2427.7559 78.6959 1715.2713 2436.7730 78.9923 PRESSURE: 14080 0 0 0 0 0 0 0 0 0 GPRESSURE: 14080 0 0 0 0 0 0 0 0 0 PRESSAVG: 14080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14080 CPU: 56.6901, 0.00395547/step Wall: 56.6901, 0.00395547/step, 0.000351597 hours remaining, 109.390625 MB of memory in use. ENERGY: 14080 276.9721 832.9596 1752.0777 32.2760 -17.8850 -1243.3675 82.6730 0.0000 714.4806 2430.1865 78.9164 1715.7059 2438.2317 79.3160 PRESSURE: 14120 0 0 0 0 0 0 0 0 0 GPRESSURE: 14120 0 0 0 0 0 0 0 0 0 PRESSAVG: 14120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14120 CPU: 56.8483, 0.00395455/step Wall: 56.8483, 0.00395455/step, 0.000307576 hours remaining, 109.390625 MB of memory in use. ENERGY: 14120 254.0695 847.6601 1740.2484 33.8649 -18.5044 -1224.4526 82.0866 0.0000 719.9371 2434.9097 79.5191 1714.9725 2444.4250 78.9995 PRESSURE: 14160 0 0 0 0 0 0 0 0 0 GPRESSURE: 14160 0 0 0 0 0 0 0 0 0 PRESSAVG: 14160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14160 CPU: 57.0064, 0.00395225/step Wall: 57.0064, 0.00395222/step, 0.000263482 hours remaining, 109.390625 MB of memory in use. ENERGY: 14160 265.4418 853.3611 1757.1526 34.8542 -18.4857 -1236.2414 80.1092 0.0000 703.2341 2439.4259 77.6742 1736.1918 2447.2333 79.1649 PRESSURE: 14200 0 0 0 0 0 0 0 0 0 GPRESSURE: 14200 0 0 0 0 0 0 0 0 0 PRESSAVG: 14200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14200 0 0 0 0 0 0 0 0 0 TIMING: 14200 CPU: 57.1654, 0.00397633/step Wall: 57.1654, 0.00397635/step, 0.000220908 hours remaining, 109.390625 MB of memory in use. ENERGY: 14200 268.6122 855.2720 1747.6496 33.7142 -18.4987 -1239.5382 82.0850 0.0000 710.7685 2440.0647 78.5064 1729.2962 2448.2662 79.2061 PRESSURE: 14240 0 0 0 0 0 0 0 0 0 GPRESSURE: 14240 0 0 0 0 0 0 0 0 0 PRESSAVG: 14240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14240 0 0 0 0 0 0 0 0 0 TIMING: 14240 CPU: 57.3234, 0.00394877/step Wall: 57.3234, 0.00394877/step, 0.000175501 hours remaining, 109.390625 MB of memory in use. ENERGY: 14240 265.0112 846.3993 1744.4606 38.1811 -18.7066 -1236.2757 80.5824 0.0000 717.4304 2437.0827 79.2422 1719.6523 2445.0938 79.9483 PRESSURE: 14280 0 0 0 0 0 0 0 0 0 GPRESSURE: 14280 0 0 0 0 0 0 0 0 0 PRESSAVG: 14280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14280 0 0 0 0 0 0 0 0 0 TIMING: 14280 CPU: 57.4814, 0.00394951/step Wall: 57.4814, 0.00394951/step, 0.00013165 hours remaining, 109.390625 MB of memory in use. ENERGY: 14280 255.5455 841.9519 1757.1500 34.7119 -17.8781 -1232.3464 76.8106 0.0000 712.8380 2428.7834 78.7349 1715.9454 2437.1432 79.6717 PRESSURE: 14320 0 0 0 0 0 0 0 0 0 GPRESSURE: 14320 0 0 0 0 0 0 0 0 0 PRESSAVG: 14320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14320 0 0 0 0 0 0 0 0 0 TIMING: 14320 CPU: 57.6393, 0.00394894/step Wall: 57.6393, 0.00394894/step, 8.77543e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 14320 270.1560 847.7573 1758.6957 31.7549 -18.0951 -1254.4103 71.6535 0.0000 716.8556 2424.3677 79.1787 1707.5121 2432.9690 78.8763 PRESSURE: 14360 0 0 0 0 0 0 0 0 0 GPRESSURE: 14360 0 0 0 0 0 0 0 0 0 PRESSAVG: 14360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14360 0 0 0 0 0 0 0 0 0 TIMING: 14360 CPU: 57.7972, 0.0039472/step Wall: 57.7972, 0.0039472/step, 4.38578e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 14360 276.7644 824.3521 1755.1158 35.5520 -17.8425 -1242.6312 76.1969 0.0000 724.0340 2431.5415 79.9716 1707.5075 2441.0935 79.1118 PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 PRESSAVG: 14400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14400 0 0 0 0 0 0 0 0 0 TIMING: 14400 CPU: 57.9548, 0.00394115/step Wall: 57.9548, 0.00394112/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14400 251.0091 838.5676 1766.7983 31.2678 -17.4519 -1230.7784 78.8422 0.0000 717.1025 2435.3572 79.2060 1718.2547 2444.3836 79.3263 TCL: Setting parameter langevintemp to 83 TCL: Running for 600 steps PRESSURE: 14400 0 0 0 0 0 0 0 0 0 GPRESSURE: 14400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14400 251.0091 838.5676 1766.7983 31.2678 -17.4519 -1230.7784 78.8422 0.0000 717.0902 2435.3449 79.2046 1718.2547 2443.9503 79.2046 PRESSURE: 14440 0 0 0 0 0 0 0 0 0 GPRESSURE: 14440 0 0 0 0 0 0 0 0 0 PRESSAVG: 14440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14440 CPU: 58.1194, 0.00397228/step Wall: 58.1194, 0.00397225/step, 0.000617906 hours remaining, 109.390625 MB of memory in use. ENERGY: 14440 268.8175 866.4068 1750.5714 32.7329 -18.0022 -1255.7815 82.0586 0.0000 705.3948 2432.1983 77.9128 1726.8036 2440.9201 79.3305 PRESSURE: 14480 0 0 0 0 0 0 0 0 0 GPRESSURE: 14480 0 0 0 0 0 0 0 0 0 PRESSAVG: 14480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14480 CPU: 58.2773, 0.00394842/step Wall: 58.2773, 0.00394845/step, 0.000570332 hours remaining, 109.390625 MB of memory in use. ENERGY: 14480 267.0957 851.9052 1748.9304 35.6340 -18.3472 -1239.5053 75.8018 0.0000 713.0017 2434.5163 78.7530 1721.5146 2443.3841 79.1563 PRESSURE: 14520 0 0 0 0 0 0 0 0 0 GPRESSURE: 14520 0 0 0 0 0 0 0 0 0 PRESSAVG: 14520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14520 CPU: 58.4353, 0.00394875/step Wall: 58.4353, 0.00394875/step, 0.000526501 hours remaining, 109.390625 MB of memory in use. ENERGY: 14520 258.8490 862.6318 1740.9636 32.9084 -18.0889 -1234.9971 74.0524 0.0000 715.4146 2431.7339 79.0195 1716.3193 2440.2256 79.0774 PRESSURE: 14560 0 0 0 0 0 0 0 0 0 GPRESSURE: 14560 0 0 0 0 0 0 0 0 0 PRESSAVG: 14560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14560 CPU: 58.5939, 0.00396507/step Wall: 58.5939, 0.00396507/step, 0.00048462 hours remaining, 109.390625 MB of memory in use. ENERGY: 14560 267.9887 845.6913 1756.1527 31.7309 -17.6648 -1228.8332 72.9651 0.0000 709.6893 2437.7200 78.3872 1728.0307 2445.5778 79.3740 PRESSURE: 14600 0 0 0 0 0 0 0 0 0 GPRESSURE: 14600 0 0 0 0 0 0 0 0 0 PRESSAVG: 14600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14600 CPU: 58.7518, 0.00394682/step Wall: 58.7518, 0.00394682/step, 0.000438536 hours remaining, 109.390625 MB of memory in use. ENERGY: 14600 261.5593 826.5913 1758.2612 37.0624 -17.9660 -1226.6981 74.5036 0.0000 729.3417 2442.6554 80.5578 1713.3138 2451.3842 79.4870 PRESSURE: 14640 0 0 0 0 0 0 0 0 0 GPRESSURE: 14640 0 0 0 0 0 0 0 0 0 PRESSAVG: 14640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14640 CPU: 58.9096, 0.0039458/step Wall: 58.9096, 0.0039458/step, 0.00039458 hours remaining, 109.390625 MB of memory in use. ENERGY: 14640 260.2133 843.4078 1761.6934 35.9035 -18.1090 -1241.6759 79.6962 0.0000 724.7003 2445.8297 80.0452 1721.1294 2454.4590 79.7906 PRESSURE: 14680 0 0 0 0 0 0 0 0 0 GPRESSURE: 14680 0 0 0 0 0 0 0 0 0 PRESSAVG: 14680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14680 CPU: 59.0675, 0.00394747/step Wall: 59.0675, 0.00394747/step, 0.000350886 hours remaining, 109.390625 MB of memory in use. ENERGY: 14680 253.4114 855.4334 1758.2737 34.9925 -17.8551 -1232.3049 82.7647 0.0000 722.4305 2457.1462 79.7945 1734.7157 2465.1782 80.0204 PRESSURE: 14720 0 0 0 0 0 0 0 0 0 GPRESSURE: 14720 0 0 0 0 0 0 0 0 0 PRESSAVG: 14720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14720 CPU: 59.2264, 0.00397263/step Wall: 59.2264, 0.00397263/step, 0.000308982 hours remaining, 109.390625 MB of memory in use. ENERGY: 14720 254.9097 845.3917 1753.1002 32.9672 -17.6674 -1232.8655 81.4617 0.0000 740.4510 2457.7486 81.7849 1717.2976 2466.5279 80.5693 PRESSURE: 14760 0 0 0 0 0 0 0 0 0 GPRESSURE: 14760 0 0 0 0 0 0 0 0 0 PRESSAVG: 14760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 14760 CPU: 59.3843, 0.00394775/step Wall: 59.3843, 0.00394775/step, 0.000263183 hours remaining, 109.390625 MB of memory in use. ENERGY: 14760 258.4466 845.7457 1751.0064 35.1029 -17.8446 -1231.0966 82.7649 0.0000 731.5601 2455.6856 80.8029 1724.1255 2464.9835 80.8890 PRESSURE: 14800 0 0 0 0 0 0 0 0 0 GPRESSURE: 14800 0 0 0 0 0 0 0 0 0 PRESSAVG: 14800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14800 0 0 0 0 0 0 0 0 0 TIMING: 14800 CPU: 59.5423, 0.00394915/step Wall: 59.5423, 0.00394915/step, 0.000219397 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 14800 277.0065 849.2404 1744.8103 34.7012 -18.3590 -1236.8297 80.1416 0.0000 730.4437 2461.1549 80.6795 1730.7111 2469.1570 80.6089 PRESSURE: 14840 0 0 0 0 0 0 0 0 0 GPRESSURE: 14840 0 0 0 0 0 0 0 0 0 PRESSAVG: 14840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14840 0 0 0 0 0 0 0 0 0 TIMING: 14840 CPU: 59.7002, 0.0039489/step Wall: 59.7002, 0.0039489/step, 0.000175507 hours remaining, 109.390625 MB of memory in use. ENERGY: 14840 275.6671 820.2007 1758.6427 32.3800 -18.5175 -1223.3042 78.6134 0.0000 739.3216 2463.0039 81.6601 1723.6823 2471.9192 81.2746 PRESSURE: 14880 0 0 0 0 0 0 0 0 0 GPRESSURE: 14880 0 0 0 0 0 0 0 0 0 PRESSAVG: 14880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14880 0 0 0 0 0 0 0 0 0 TIMING: 14880 CPU: 59.8581, 0.0039469/step Wall: 59.8581, 0.0039469/step, 0.000131563 hours remaining, 109.390625 MB of memory in use. ENERGY: 14880 255.4742 859.0939 1760.8363 33.9453 -18.5595 -1233.6368 78.5819 0.0000 722.7112 2458.4467 79.8255 1735.7355 2467.3555 81.0288 PRESSURE: 14920 0 0 0 0 0 0 0 0 0 GPRESSURE: 14920 0 0 0 0 0 0 0 0 0 PRESSAVG: 14920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14920 0 0 0 0 0 0 0 0 0 TIMING: 14920 CPU: 60.0161, 0.00394865/step Wall: 60.016, 0.00394865/step, 8.77478e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 14920 267.5690 857.8375 1753.8534 31.7283 -17.9646 -1254.3274 80.7839 0.0000 740.3906 2459.8707 81.7782 1719.4801 2468.8230 80.7811 PRESSURE: 14960 0 0 0 0 0 0 0 0 0 GPRESSURE: 14960 0 0 0 0 0 0 0 0 0 PRESSAVG: 14960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 14960 0 0 0 0 0 0 0 0 0 TIMING: 14960 CPU: 60.1754, 0.00398255/step Wall: 60.1754, 0.00398253/step, 4.42503e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 14960 253.7288 835.6353 1746.2993 34.8462 -17.8855 -1218.9310 79.4689 0.0000 749.3054 2462.4675 82.7629 1713.1620 2471.1575 81.1427 PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 PRESSAVG: 15000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15000 0 0 0 0 0 0 0 0 0 TIMING: 15000 CPU: 60.3332, 0.00394647/step Wall: 60.3332, 0.0039465/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 15000 256.4278 863.8052 1758.0053 34.5700 -17.6655 -1245.0049 78.1885 0.0000 733.3811 2461.7074 81.0040 1728.3263 2470.4254 81.0673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE Annealing.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 84 TCL: Running for 600 steps PRESSURE: 15000 0 0 0 0 0 0 0 0 0 GPRESSURE: 15000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 15000 256.4278 863.8052 1758.0053 34.5700 -17.6655 -1245.0049 78.1885 0.0000 733.3702 2461.6965 81.0028 1728.3263 2470.3458 81.0028 PRESSURE: 15040 0 0 0 0 0 0 0 0 0 GPRESSURE: 15040 0 0 0 0 0 0 0 0 0 PRESSAVG: 15040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15040 CPU: 60.5364, 0.00396408/step Wall: 60.5364, 0.00396408/step, 0.000616634 hours remaining, 109.390625 MB of memory in use. ENERGY: 15040 261.6547 851.1167 1751.4631 36.1244 -17.8768 -1233.7841 77.0007 0.0000 735.8294 2461.5279 81.2744 1725.6986 2470.4227 81.1104 PRESSURE: 15080 0 0 0 0 0 0 0 0 0 GPRESSURE: 15080 0 0 0 0 0 0 0 0 0 PRESSAVG: 15080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15080 CPU: 60.6942, 0.00394675/step Wall: 60.6942, 0.00394675/step, 0.000570085 hours remaining, 109.390625 MB of memory in use. ENERGY: 15080 271.0104 847.3979 1764.2621 34.9380 -17.6405 -1238.3170 79.5963 0.0000 718.0077 2459.2549 79.3060 1741.2472 2468.9135 80.4010 PRESSURE: 15120 0 0 0 0 0 0 0 0 0 GPRESSURE: 15120 0 0 0 0 0 0 0 0 0 PRESSAVG: 15120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15120 CPU: 60.8521, 0.00394655/step Wall: 60.8521, 0.00394655/step, 0.000526207 hours remaining, 109.390625 MB of memory in use. ENERGY: 15120 252.3882 832.7620 1764.0805 33.9649 -17.5750 -1235.8947 78.3762 0.0000 752.7983 2460.9002 83.1487 1708.1020 2469.8417 80.7049 PRESSURE: 15160 0 0 0 0 0 0 0 0 0 GPRESSURE: 15160 0 0 0 0 0 0 0 0 0 PRESSAVG: 15160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15160 CPU: 61.0311, 0.00447412/step Wall: 61.0311, 0.00447412/step, 0.000546837 hours remaining, 109.390625 MB of memory in use. ENERGY: 15160 267.1198 845.2011 1759.7913 36.7514 -18.1074 -1251.6987 78.4474 0.0000 740.7766 2458.2813 81.8208 1717.5047 2468.1310 80.6637 PRESSURE: 15200 0 0 0 0 0 0 0 0 0 GPRESSURE: 15200 0 0 0 0 0 0 0 0 0 PRESSAVG: 15200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15200 CPU: 61.1905, 0.00398657/step Wall: 61.1905, 0.00398657/step, 0.000442953 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15200 274.7486 831.1719 1760.7577 36.2830 -17.6383 -1236.4432 79.0420 0.0000 734.9931 2462.9148 81.1820 1727.9218 2471.6204 80.7922 PRESSURE: 15240 0 0 0 0 0 0 0 0 0 GPRESSURE: 15240 0 0 0 0 0 0 0 0 0 PRESSAVG: 15240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15240 CPU: 61.3485, 0.0039491/step Wall: 61.3485, 0.0039491/step, 0.00039491 hours remaining, 109.390625 MB of memory in use. ENERGY: 15240 272.4949 838.5997 1761.5146 35.2203 -17.3216 -1233.6940 81.3345 0.0000 738.7842 2476.9327 81.6008 1738.1485 2485.6117 81.7677 PRESSURE: 15280 0 0 0 0 0 0 0 0 0 GPRESSURE: 15280 0 0 0 0 0 0 0 0 0 PRESSAVG: 15280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15280 CPU: 61.5067, 0.00395516/step Wall: 61.5067, 0.00395516/step, 0.000351569 hours remaining, 109.390625 MB of memory in use. ENERGY: 15280 265.2180 842.9745 1759.9976 31.2992 -17.8201 -1232.6801 86.8309 0.0000 743.3176 2479.1377 82.1015 1735.8201 2488.0241 81.7564 PRESSURE: 15320 0 0 0 0 0 0 0 0 0 GPRESSURE: 15320 0 0 0 0 0 0 0 0 0 PRESSAVG: 15320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15320 CPU: 61.6647, 0.0039492/step Wall: 61.6647, 0.0039492/step, 0.00030716 hours remaining, 109.390625 MB of memory in use. ENERGY: 15320 249.2670 852.0679 1747.0518 35.6748 -18.0874 -1210.1470 82.7891 0.0000 737.7506 2476.3669 81.4866 1738.6162 2485.4481 81.2573 PRESSURE: 15360 0 0 0 0 0 0 0 0 0 GPRESSURE: 15360 0 0 0 0 0 0 0 0 0 PRESSAVG: 15360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15360 CPU: 61.8226, 0.00394855/step Wall: 61.8226, 0.00394855/step, 0.000263237 hours remaining, 109.390625 MB of memory in use. ENERGY: 15360 271.8959 855.3602 1754.3277 36.1999 -17.7676 -1241.7188 86.4332 0.0000 734.0591 2478.7895 81.0789 1744.7304 2487.9798 81.5497 PRESSURE: 15400 0 0 0 0 0 0 0 0 0 GPRESSURE: 15400 0 0 0 0 0 0 0 0 0 PRESSAVG: 15400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15400 0 0 0 0 0 0 0 0 0 TIMING: 15400 CPU: 61.9808, 0.00395387/step Wall: 61.9808, 0.00395387/step, 0.00021966 hours remaining, 109.390625 MB of memory in use. ENERGY: 15400 262.6675 857.2331 1751.8676 33.7058 -17.5312 -1238.3623 84.0983 0.0000 741.2695 2474.9482 81.8753 1733.6787 2484.6087 81.8058 PRESSURE: 15440 0 0 0 0 0 0 0 0 0 GPRESSURE: 15440 0 0 0 0 0 0 0 0 0 PRESSAVG: 15440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15440 0 0 0 0 0 0 0 0 0 TIMING: 15440 CPU: 62.1387, 0.00394928/step Wall: 62.1387, 0.00394928/step, 0.000175523 hours remaining, 109.390625 MB of memory in use. ENERGY: 15440 257.2637 850.3711 1749.8600 33.8617 -18.5727 -1219.8112 80.8074 0.0000 735.5729 2469.3529 81.2461 1733.7800 2477.8130 81.4674 PRESSURE: 15480 0 0 0 0 0 0 0 0 0 GPRESSURE: 15480 0 0 0 0 0 0 0 0 0 PRESSAVG: 15480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15480 0 0 0 0 0 0 0 0 0 TIMING: 15480 CPU: 62.2969, 0.0039538/step Wall: 62.2969, 0.0039538/step, 0.000131793 hours remaining, 109.390625 MB of memory in use. ENERGY: 15480 262.5576 851.5616 1748.4228 32.9083 -18.7481 -1234.3106 80.1307 0.0000 742.0544 2464.5768 81.9620 1722.5224 2473.4850 81.7677 PRESSURE: 15520 0 0 0 0 0 0 0 0 0 GPRESSURE: 15520 0 0 0 0 0 0 0 0 0 PRESSAVG: 15520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15520 0 0 0 0 0 0 0 0 0 TIMING: 15520 CPU: 62.4548, 0.00394883/step Wall: 62.4548, 0.00394883/step, 8.77517e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 15520 273.9544 844.4431 1753.4157 35.4686 -18.5470 -1233.3429 78.3195 0.0000 738.7571 2472.4684 81.5978 1733.7114 2481.3113 81.0623 PRESSURE: 15560 0 0 0 0 0 0 0 0 0 GPRESSURE: 15560 0 0 0 0 0 0 0 0 0 PRESSAVG: 15560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15560 0 0 0 0 0 0 0 0 0 TIMING: 15560 CPU: 62.6127, 0.00394595/step Wall: 62.6127, 0.00394595/step, 4.38439e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 15560 273.3339 856.9031 1745.5998 39.7125 -18.1575 -1234.0648 76.8857 0.0000 745.3731 2485.5859 82.3285 1740.2128 2494.0940 82.0214 PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 PRESSAVG: 15600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15600 0 0 0 0 0 0 0 0 0 TIMING: 15600 CPU: 62.7703, 0.0039405/step Wall: 62.7703, 0.0039405/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15600 256.9268 853.6202 1758.9815 31.7610 -18.1664 -1228.2283 77.8315 0.0000 748.4167 2481.1430 82.6647 1732.7263 2490.7698 81.8214 TCL: Setting parameter langevintemp to 85 TCL: Running for 600 steps PRESSURE: 15600 0 0 0 0 0 0 0 0 0 GPRESSURE: 15600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 15600 256.9268 853.6202 1758.9815 31.7610 -18.1664 -1228.2283 77.8315 0.0000 748.4051 2481.1314 82.6634 1732.7263 2490.3049 82.6634 PRESSURE: 15640 0 0 0 0 0 0 0 0 0 GPRESSURE: 15640 0 0 0 0 0 0 0 0 0 PRESSAVG: 15640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15640 CPU: 62.9338, 0.00394515/step Wall: 62.9338, 0.00394515/step, 0.00061369 hours remaining, 109.390625 MB of memory in use. ENERGY: 15640 269.2677 848.6510 1757.9363 32.8810 -18.3220 -1226.0859 73.8496 0.0000 737.8031 2475.9807 81.4924 1738.1777 2484.4375 81.6151 PRESSURE: 15680 0 0 0 0 0 0 0 0 0 GPRESSURE: 15680 0 0 0 0 0 0 0 0 0 PRESSAVG: 15680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15680 CPU: 63.0917, 0.003947/step Wall: 63.0917, 0.003947/step, 0.000570122 hours remaining, 109.390625 MB of memory in use. ENERGY: 15680 275.8260 864.7819 1743.9158 38.4094 -18.2012 -1246.1451 73.1761 0.0000 744.5786 2476.3415 82.2408 1731.7629 2485.4873 81.6510 PRESSURE: 15720 0 0 0 0 0 0 0 0 0 GPRESSURE: 15720 0 0 0 0 0 0 0 0 0 PRESSAVG: 15720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15720 CPU: 63.2498, 0.00395398/step Wall: 63.2498, 0.00395398/step, 0.000527197 hours remaining, 109.390625 MB of memory in use. ENERGY: 15720 265.0360 863.6410 1744.2671 34.9663 -18.4035 -1230.2718 78.4938 0.0000 739.1207 2476.8497 81.6379 1737.7289 2485.6288 81.7147 PRESSURE: 15760 0 0 0 0 0 0 0 0 0 GPRESSURE: 15760 0 0 0 0 0 0 0 0 0 PRESSAVG: 15760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15760 CPU: 63.4077, 0.00394655/step Wall: 63.4077, 0.00394655/step, 0.000482356 hours remaining, 109.390625 MB of memory in use. ENERGY: 15760 261.9332 866.5405 1756.2873 40.7996 -18.3492 -1249.7600 78.4305 0.0000 744.9749 2480.8569 82.2846 1735.8819 2490.3682 82.0814 PRESSURE: 15800 0 0 0 0 0 0 0 0 0 GPRESSURE: 15800 0 0 0 0 0 0 0 0 0 PRESSAVG: 15800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15800 CPU: 63.5656, 0.00394822/step Wall: 63.5656, 0.00394822/step, 0.000438692 hours remaining, 109.390625 MB of memory in use. ENERGY: 15800 267.5100 844.4569 1761.3558 34.1773 -18.0228 -1230.8822 75.4130 0.0000 743.7166 2477.7246 82.1456 1734.0080 2487.0096 81.3199 PRESSURE: 15840 0 0 0 0 0 0 0 0 0 GPRESSURE: 15840 0 0 0 0 0 0 0 0 0 PRESSAVG: 15840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15840 CPU: 63.7235, 0.00394805/step Wall: 63.7235, 0.00394805/step, 0.000394805 hours remaining, 109.390625 MB of memory in use. ENERGY: 15840 263.2558 852.7890 1757.8238 37.8152 -18.1639 -1249.4828 76.4441 0.0000 757.8333 2478.3146 83.7048 1720.4813 2487.6635 82.2037 PRESSURE: 15880 0 0 0 0 0 0 0 0 0 GPRESSURE: 15880 0 0 0 0 0 0 0 0 0 PRESSAVG: 15880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15880 CPU: 63.8816, 0.00395178/step Wall: 63.8816, 0.00395178/step, 0.000351269 hours remaining, 109.390625 MB of memory in use. ENERGY: 15880 268.7599 852.4990 1760.1788 36.0215 -17.4590 -1247.3169 78.9492 0.0000 748.3546 2479.9871 82.6579 1731.6325 2488.9833 82.4935 PRESSURE: 15920 0 0 0 0 0 0 0 0 0 GPRESSURE: 15920 0 0 0 0 0 0 0 0 0 PRESSAVG: 15920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15920 CPU: 64.0394, 0.0039457/step Wall: 64.0394, 0.0039457/step, 0.000306888 hours remaining, 109.390625 MB of memory in use. ENERGY: 15920 277.0997 841.9267 1754.8522 37.2231 -17.5560 -1236.2986 80.0174 0.0000 741.2205 2478.4850 81.8699 1737.2645 2487.8494 81.9619 PRESSURE: 15960 0 0 0 0 0 0 0 0 0 GPRESSURE: 15960 0 0 0 0 0 0 0 0 0 PRESSAVG: 15960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 15960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 15960 CPU: 64.1976, 0.0039543/step Wall: 64.1976, 0.0039543/step, 0.00026362 hours remaining, 109.390625 MB of memory in use. ENERGY: 15960 265.3700 863.5881 1767.4000 38.9118 -17.0194 -1246.5186 83.2705 0.0000 734.3102 2489.3127 81.1066 1755.0024 2498.0018 82.2320 PRESSURE: 16000 0 0 0 0 0 0 0 0 0 GPRESSURE: 16000 0 0 0 0 0 0 0 0 0 PRESSAVG: 16000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16000 0 0 0 0 0 0 0 0 0 TIMING: 16000 CPU: 64.3558, 0.00395398/step Wall: 64.3558, 0.00395398/step, 0.000219665 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16000 268.4464 860.1531 1755.7561 36.1372 -17.2100 -1232.8671 83.2808 0.0000 737.1718 2490.8683 81.4227 1753.6965 2499.6404 82.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 16000 WRITING COORDINATES TO DCD FILE Annealing.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 PRESSURE: 16040 0 0 0 0 0 0 0 0 0 GPRESSURE: 16040 0 0 0 0 0 0 0 0 0 PRESSAVG: 16040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16040 0 0 0 0 0 0 0 0 0 TIMING: 16040 CPU: 64.5826, 0.00567195/step Wall: 64.5826, 0.00567195/step, 0.000252087 hours remaining, 109.390625 MB of memory in use. ENERGY: 16040 266.2243 855.3519 1762.7707 37.5766 -17.5174 -1244.8951 82.7329 0.0000 748.0053 2490.2491 82.6193 1742.2439 2499.3647 82.4943 PRESSURE: 16080 0 0 0 0 0 0 0 0 0 GPRESSURE: 16080 0 0 0 0 0 0 0 0 0 PRESSAVG: 16080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16080 0 0 0 0 0 0 0 0 0 TIMING: 16080 CPU: 64.741, 0.00395952/step Wall: 64.741, 0.0039595/step, 0.000131983 hours remaining, 109.390625 MB of memory in use. ENERGY: 16080 257.7840 870.6770 1762.9184 35.2118 -17.6904 -1236.4448 75.2324 0.0000 740.1239 2487.8124 81.7487 1747.6885 2495.8131 82.5826 PRESSURE: 16120 0 0 0 0 0 0 0 0 0 GPRESSURE: 16120 0 0 0 0 0 0 0 0 0 PRESSAVG: 16120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16120 0 0 0 0 0 0 0 0 0 TIMING: 16120 CPU: 64.8994, 0.00396003/step Wall: 64.8994, 0.00396005/step, 8.80011e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 16120 267.5071 867.4384 1763.7843 37.9268 -17.9553 -1245.2175 75.9915 0.0000 745.6192 2495.0944 82.3557 1749.4752 2503.8530 82.9906 PRESSURE: 16160 0 0 0 0 0 0 0 0 0 GPRESSURE: 16160 0 0 0 0 0 0 0 0 0 PRESSAVG: 16160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16160 0 0 0 0 0 0 0 0 0 TIMING: 16160 CPU: 65.0577, 0.0039573/step Wall: 65.0577, 0.0039573/step, 4.397e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 16160 274.1742 856.8707 1752.1857 33.2849 -17.8607 -1236.4375 79.6036 0.0000 746.6337 2488.4546 82.4678 1741.8208 2498.0256 82.5094 PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 PRESSAVG: 16200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16200 0 0 0 0 0 0 0 0 0 TIMING: 16200 CPU: 65.2168, 0.00397623/step Wall: 65.2168, 0.00397623/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 16200 278.9578 850.9734 1752.6499 33.7402 -17.2892 -1232.0478 80.8433 0.0000 747.4035 2495.2311 82.5528 1747.8276 2504.2878 82.3813 TCL: Setting parameter langevintemp to 86 TCL: Running for 600 steps PRESSURE: 16200 0 0 0 0 0 0 0 0 0 GPRESSURE: 16200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 16200 278.9578 850.9734 1752.6499 33.7402 -17.2892 -1232.0478 80.8433 0.0000 747.3917 2495.2193 82.5515 1747.8276 2504.0119 82.5515 PRESSURE: 16240 0 0 0 0 0 0 0 0 0 GPRESSURE: 16240 0 0 0 0 0 0 0 0 0 PRESSAVG: 16240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16240 CPU: 65.3807, 0.00395517/step Wall: 65.3807, 0.00395517/step, 0.000615249 hours remaining, 109.390625 MB of memory in use. ENERGY: 16240 278.3329 874.3048 1752.4439 35.1845 -17.6252 -1250.9266 80.4748 0.0000 745.9298 2498.1188 82.3900 1752.1891 2507.1575 83.2928 LDB: ============= START OF LOAD BALANCING ============== 67.9068 LDB: ============== END OF LOAD BALANCING =============== 67.9068 LDB: =============== DONE WITH MIGRATION ================ 67.907 PRESSURE: 16280 0 0 0 0 0 0 0 0 0 GPRESSURE: 16280 0 0 0 0 0 0 0 0 0 PRESSAVG: 16280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16280 CPU: 65.5394, 0.003969/step Wall: 65.5394, 0.003969/step, 0.0005733 hours remaining, 109.390625 MB of memory in use. ENERGY: 16280 273.2541 863.9493 1752.4285 32.3897 -17.2198 -1229.9287 82.0841 0.0000 740.3393 2497.2966 81.7725 1756.9573 2505.8467 82.4521 PRESSURE: 16320 0 0 0 0 0 0 0 0 0 GPRESSURE: 16320 0 0 0 0 0 0 0 0 0 PRESSAVG: 16320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16320 CPU: 65.698, 0.00396388/step Wall: 65.698, 0.00396388/step, 0.000528517 hours remaining, 109.390625 MB of memory in use. ENERGY: 16320 264.5903 862.0025 1754.6188 39.0357 -17.8487 -1242.6120 81.8262 0.0000 755.2774 2496.8900 83.4225 1741.6127 2505.9469 82.7454 PRESSURE: 16360 0 0 0 0 0 0 0 0 0 GPRESSURE: 16360 0 0 0 0 0 0 0 0 0 PRESSAVG: 16360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16360 CPU: 65.8565, 0.00396195/step Wall: 65.8565, 0.00396195/step, 0.000484238 hours remaining, 109.390625 MB of memory in use. ENERGY: 16360 257.2034 869.2576 1755.3338 32.2663 -17.8647 -1246.6067 83.2853 0.0000 761.1088 2493.9837 84.0666 1732.8749 2503.2840 82.9386 LDB: ============= START OF LOAD BALANCING ============== 68.3035 LDB: ============== END OF LOAD BALANCING =============== 68.3035 LDB: =============== DONE WITH MIGRATION ================ 68.3036 PRESSURE: 16400 0 0 0 0 0 0 0 0 0 GPRESSURE: 16400 0 0 0 0 0 0 0 0 0 PRESSAVG: 16400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16400 CPU: 66.015, 0.00396413/step Wall: 66.015, 0.00396413/step, 0.000440458 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16400 275.2578 856.6663 1746.5899 37.7184 -18.0852 -1236.3069 77.7361 0.0000 751.9078 2491.4842 83.0503 1739.5764 2500.9236 82.8217 PRESSURE: 16440 0 0 0 0 0 0 0 0 0 GPRESSURE: 16440 0 0 0 0 0 0 0 0 0 PRESSAVG: 16440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16440 CPU: 66.1741, 0.0039775/step Wall: 66.1741, 0.0039775/step, 0.00039775 hours remaining, 109.390625 MB of memory in use. ENERGY: 16440 254.9399 856.5386 1753.7705 36.0270 -18.2431 -1231.3991 79.3422 0.0000 759.2926 2490.2686 83.8660 1730.9760 2499.7519 82.7168 PRESSURE: 16480 0 0 0 0 0 0 0 0 0 GPRESSURE: 16480 0 0 0 0 0 0 0 0 0 PRESSAVG: 16480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16480 CPU: 66.3321, 0.00394985/step Wall: 66.3321, 0.00394985/step, 0.000351098 hours remaining, 109.390625 MB of memory in use. ENERGY: 16480 273.3211 869.0451 1757.7190 35.2049 -18.4962 -1251.4277 82.5751 0.0000 745.4933 2493.4347 82.3418 1747.9414 2501.8236 82.2335 PRESSURE: 16520 0 0 0 0 0 0 0 0 0 GPRESSURE: 16520 0 0 0 0 0 0 0 0 0 PRESSAVG: 16520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16520 CPU: 66.4902, 0.0039517/step Wall: 66.4902, 0.0039517/step, 0.000307355 hours remaining, 109.390625 MB of memory in use. ENERGY: 16520 260.1315 868.1882 1741.7396 43.8919 -18.2289 -1224.9319 82.0158 0.0000 752.9074 2505.7135 83.1607 1752.8062 2514.5530 82.6763 PRESSURE: 16560 0 0 0 0 0 0 0 0 0 GPRESSURE: 16560 0 0 0 0 0 0 0 0 0 PRESSAVG: 16560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16560 CPU: 66.6482, 0.00394984/step Wall: 66.6482, 0.00394984/step, 0.000263323 hours remaining, 109.390625 MB of memory in use. ENERGY: 16560 266.0222 853.6482 1745.6868 32.8775 -17.9540 -1226.3362 83.0350 0.0000 773.6499 2510.6294 85.4518 1736.9795 2520.4371 83.6775 PRESSURE: 16600 0 0 0 0 0 0 0 0 0 GPRESSURE: 16600 0 0 0 0 0 0 0 0 0 PRESSAVG: 16600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16600 0 0 0 0 0 0 0 0 0 TIMING: 16600 CPU: 66.8061, 0.00394748/step Wall: 66.8061, 0.00394748/step, 0.000219304 hours remaining, 109.390625 MB of memory in use. ENERGY: 16600 277.6178 880.5833 1748.0464 38.9868 -18.2912 -1241.9121 80.9867 0.0000 747.2815 2513.2989 82.5393 1766.0174 2522.2476 83.8930 PRESSURE: 16640 0 0 0 0 0 0 0 0 0 GPRESSURE: 16640 0 0 0 0 0 0 0 0 0 PRESSAVG: 16640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16640 0 0 0 0 0 0 0 0 0 TIMING: 16640 CPU: 66.9641, 0.00395128/step Wall: 66.9641, 0.00395128/step, 0.000175612 hours remaining, 109.390625 MB of memory in use. ENERGY: 16640 272.0326 865.8386 1768.0017 36.9981 -17.7422 -1248.4916 77.3081 0.0000 753.8981 2507.8433 83.2701 1753.9452 2516.2871 83.4593 PRESSURE: 16680 0 0 0 0 0 0 0 0 0 GPRESSURE: 16680 0 0 0 0 0 0 0 0 0 PRESSAVG: 16680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16680 0 0 0 0 0 0 0 0 0 TIMING: 16680 CPU: 67.1232, 0.00397677/step Wall: 67.1232, 0.00397677/step, 0.000132559 hours remaining, 109.390625 MB of memory in use. ENERGY: 16680 271.8099 859.9527 1755.7914 33.7655 -18.0082 -1226.5143 75.2033 0.0000 762.4244 2514.4247 84.2119 1752.0004 2523.3302 83.9260 PRESSURE: 16720 0 0 0 0 0 0 0 0 0 GPRESSURE: 16720 0 0 0 0 0 0 0 0 0 PRESSAVG: 16720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16720 0 0 0 0 0 0 0 0 0 TIMING: 16720 CPU: 67.2812, 0.0039506/step Wall: 67.2812, 0.0039506/step, 8.77912e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 16720 280.5614 888.8746 1744.2964 39.8868 -17.9404 -1254.3566 78.8844 0.0000 757.9499 2518.1564 83.7177 1760.2065 2527.3632 83.4670 PRESSURE: 16760 0 0 0 0 0 0 0 0 0 GPRESSURE: 16760 0 0 0 0 0 0 0 0 0 PRESSAVG: 16760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16760 0 0 0 0 0 0 0 0 0 TIMING: 16760 CPU: 67.4391, 0.00394675/step Wall: 67.4391, 0.00394675/step, 4.38527e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 16760 268.8400 868.5725 1756.2723 35.3877 -17.9095 -1235.9187 82.3907 0.0000 755.4528 2513.0879 83.4419 1757.6351 2522.8552 83.6219 PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 PRESSAVG: 16800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16800 0 0 0 0 0 0 0 0 0 TIMING: 16800 CPU: 67.5969, 0.00394545/step Wall: 67.5969, 0.00394545/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16800 268.7527 859.8970 1762.7234 35.1799 -18.0946 -1240.0461 82.9375 0.0000 761.1501 2512.5000 84.0712 1751.3498 2521.6569 83.7125 TCL: Setting parameter langevintemp to 87 TCL: Running for 600 steps PRESSURE: 16800 0 0 0 0 0 0 0 0 0 GPRESSURE: 16800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 16800 268.7527 859.8970 1762.7234 35.1799 -18.0946 -1240.0461 82.9375 0.0000 761.1391 2512.4889 84.0699 1751.3498 2521.4546 84.0699 PRESSURE: 16840 0 0 0 0 0 0 0 0 0 GPRESSURE: 16840 0 0 0 0 0 0 0 0 0 PRESSAVG: 16840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16840 CPU: 67.7604, 0.00394665/step Wall: 67.7604, 0.00394665/step, 0.000613923 hours remaining, 109.390625 MB of memory in use. ENERGY: 16840 271.8725 863.7120 1759.6892 38.3509 -17.7908 -1233.2589 82.0287 0.0000 743.7172 2508.3209 82.1456 1764.6036 2517.8303 83.7147 PRESSURE: 16880 0 0 0 0 0 0 0 0 0 GPRESSURE: 16880 0 0 0 0 0 0 0 0 0 PRESSAVG: 16880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16880 CPU: 67.9185, 0.00395105/step Wall: 67.9185, 0.00395105/step, 0.000570708 hours remaining, 109.390625 MB of memory in use. ENERGY: 16880 263.8113 871.6201 1756.8055 37.4624 -18.0924 -1228.5838 77.1420 0.0000 744.5750 2504.7402 82.2404 1760.1652 2513.2220 83.3252 PRESSURE: 16920 0 0 0 0 0 0 0 0 0 GPRESSURE: 16920 0 0 0 0 0 0 0 0 0 PRESSAVG: 16920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16920 CPU: 68.0765, 0.00395107/step Wall: 68.0765, 0.00395107/step, 0.00052681 hours remaining, 109.390625 MB of memory in use. ENERGY: 16920 273.2723 858.5749 1757.2375 38.7744 -18.3169 -1242.2967 74.0129 0.0000 762.9112 2504.1695 84.2657 1741.2584 2513.7230 83.3458 PRESSURE: 16960 0 0 0 0 0 0 0 0 0 GPRESSURE: 16960 0 0 0 0 0 0 0 0 0 PRESSAVG: 16960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 16960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 16960 CPU: 68.247, 0.00426305/step Wall: 68.247, 0.00426303/step, 0.000521036 hours remaining, 109.390625 MB of memory in use. ENERGY: 16960 256.4449 872.3372 1765.0463 35.7050 -18.0815 -1230.3256 80.1325 0.0000 738.3942 2499.6530 81.5577 1761.2588 2508.4512 83.1039 PRESSURE: 17000 0 0 0 0 0 0 0 0 0 GPRESSURE: 17000 0 0 0 0 0 0 0 0 0 PRESSAVG: 17000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17000 CPU: 68.4052, 0.00395362/step Wall: 68.4052, 0.00395365/step, 0.000439294 hours remaining, 109.390625 MB of memory in use. ENERGY: 17000 280.9143 870.5497 1759.4099 36.5695 -18.3398 -1255.7171 79.5131 0.0000 753.2072 2506.1067 83.1938 1752.8995 2515.6858 82.9287 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 17000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 17000 WRITING COORDINATES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 17000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 17040 0 0 0 0 0 0 0 0 0 GPRESSURE: 17040 0 0 0 0 0 0 0 0 0 PRESSAVG: 17040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17040 CPU: 68.6017, 0.00491168/step Wall: 68.6017, 0.00491168/step, 0.000491168 hours remaining, 109.390625 MB of memory in use. ENERGY: 17040 271.2901 865.2668 1750.1590 33.9470 -17.9363 -1231.8392 80.8299 0.0000 755.4603 2507.1777 83.4427 1751.7174 2516.8747 83.2221 PRESSURE: 17080 0 0 0 0 0 0 0 0 0 GPRESSURE: 17080 0 0 0 0 0 0 0 0 0 PRESSAVG: 17080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17080 CPU: 68.7596, 0.00394872/step Wall: 68.7596, 0.00394872/step, 0.000350998 hours remaining, 109.390625 MB of memory in use. ENERGY: 17080 268.0701 868.1001 1755.2061 38.4598 -18.6527 -1229.5625 78.8111 0.0000 742.9398 2503.3718 82.0598 1760.4320 2511.4919 83.3075 PRESSURE: 17120 0 0 0 0 0 0 0 0 0 GPRESSURE: 17120 0 0 0 0 0 0 0 0 0 PRESSAVG: 17120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17120 CPU: 68.9177, 0.0039513/step Wall: 68.9177, 0.0039513/step, 0.000307323 hours remaining, 109.390625 MB of memory in use. ENERGY: 17120 271.9497 866.5836 1762.7139 37.2669 -18.2659 -1246.2011 81.5641 0.0000 748.9504 2504.5617 82.7237 1755.6113 2512.9590 83.2033 PRESSURE: 17160 0 0 0 0 0 0 0 0 0 GPRESSURE: 17160 0 0 0 0 0 0 0 0 0 PRESSAVG: 17160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17160 CPU: 69.0756, 0.00394835/step Wall: 69.0756, 0.00394835/step, 0.000263223 hours remaining, 109.390625 MB of memory in use. ENERGY: 17160 264.4166 859.3057 1752.4266 32.9451 -18.1071 -1234.9797 82.6231 0.0000 764.8624 2503.4925 84.4812 1738.6302 2513.7339 83.2783 PRESSURE: 17200 0 0 0 0 0 0 0 0 0 GPRESSURE: 17200 0 0 0 0 0 0 0 0 0 PRESSAVG: 17200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17200 0 0 0 0 0 0 0 0 0 TIMING: 17200 CPU: 69.2346, 0.0039758/step Wall: 69.2346, 0.0039758/step, 0.000220878 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17200 276.5359 854.0522 1753.7365 37.5626 -18.4287 -1232.7790 81.4459 0.0000 753.7352 2505.8606 83.2522 1752.1254 2515.4323 83.6380 PRESSURE: 17240 0 0 0 0 0 0 0 0 0 GPRESSURE: 17240 0 0 0 0 0 0 0 0 0 PRESSAVG: 17240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17240 0 0 0 0 0 0 0 0 0 TIMING: 17240 CPU: 69.3926, 0.0039494/step Wall: 69.3926, 0.0039494/step, 0.000175529 hours remaining, 109.390625 MB of memory in use. ENERGY: 17240 269.0054 865.6744 1756.5517 40.4081 -18.0151 -1235.3396 78.7637 0.0000 750.6449 2507.6936 82.9108 1757.0486 2516.2792 83.2905 PRESSURE: 17280 0 0 0 0 0 0 0 0 0 GPRESSURE: 17280 0 0 0 0 0 0 0 0 0 PRESSAVG: 17280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17280 0 0 0 0 0 0 0 0 0 TIMING: 17280 CPU: 69.5506, 0.003951/step Wall: 69.5506, 0.003951/step, 0.0001317 hours remaining, 109.390625 MB of memory in use. ENERGY: 17280 271.5029 840.3850 1750.1829 40.5424 -17.9836 -1224.6382 77.2652 0.0000 766.8990 2504.1556 84.7061 1737.2566 2513.8599 83.3608 PRESSURE: 17320 0 0 0 0 0 0 0 0 0 GPRESSURE: 17320 0 0 0 0 0 0 0 0 0 PRESSAVG: 17320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17320 0 0 0 0 0 0 0 0 0 TIMING: 17320 CPU: 69.7087, 0.00395042/step Wall: 69.7087, 0.00395042/step, 8.77872e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 17320 260.3870 870.4830 1762.7396 37.6658 -18.2477 -1240.1495 81.8042 0.0000 758.4018 2513.0842 83.7676 1754.6824 2521.8097 83.3543 PRESSURE: 17360 0 0 0 0 0 0 0 0 0 GPRESSURE: 17360 0 0 0 0 0 0 0 0 0 PRESSAVG: 17360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17360 0 0 0 0 0 0 0 0 0 TIMING: 17360 CPU: 69.8667, 0.00395008/step Wall: 69.8667, 0.00395008/step, 4.38897e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 17360 274.1759 863.8012 1752.0367 35.9198 -18.6761 -1243.4901 81.8911 0.0000 768.2065 2513.8650 84.8505 1745.6585 2523.1147 83.4656 PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 PRESSAVG: 17400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17400 0 0 0 0 0 0 0 0 0 TIMING: 17400 CPU: 70.0243, 0.00394215/step Wall: 70.0243, 0.00394215/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 17400 275.0170 847.3037 1759.8290 36.9768 -18.2676 -1231.4540 80.7564 0.0000 766.8081 2516.9694 84.6961 1750.1613 2526.1919 84.0786 TCL: Setting parameter langevintemp to 88 TCL: Running for 600 steps PRESSURE: 17400 0 0 0 0 0 0 0 0 0 GPRESSURE: 17400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 17400 275.0170 847.3037 1759.8290 36.9768 -18.2676 -1231.4540 80.7564 0.0000 766.7952 2516.9565 84.6947 1750.1613 2526.0502 84.6947 PRESSURE: 17440 0 0 0 0 0 0 0 0 0 GPRESSURE: 17440 0 0 0 0 0 0 0 0 0 PRESSAVG: 17440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17440 CPU: 70.1891, 0.00397637/step Wall: 70.1891, 0.00397637/step, 0.000618547 hours remaining, 109.390625 MB of memory in use. ENERGY: 17440 271.9621 883.9805 1749.4476 41.5922 -18.4866 -1232.4986 84.6061 0.0000 751.8750 2532.4784 83.0467 1780.6034 2540.4557 84.6085 PRESSURE: 17480 0 0 0 0 0 0 0 0 0 GPRESSURE: 17480 0 0 0 0 0 0 0 0 0 PRESSAVG: 17480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17480 CPU: 70.3469, 0.0039467/step Wall: 70.3469, 0.0039467/step, 0.000570079 hours remaining, 109.390625 MB of memory in use. ENERGY: 17480 282.2595 865.6838 1765.7043 36.7433 -18.5764 -1246.3283 85.5501 0.0000 761.8919 2532.9282 84.1531 1771.0363 2541.6784 84.7618 PRESSURE: 17520 0 0 0 0 0 0 0 0 0 GPRESSURE: 17520 0 0 0 0 0 0 0 0 0 PRESSAVG: 17520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17520 CPU: 70.505, 0.00395218/step Wall: 70.505, 0.00395218/step, 0.000526957 hours remaining, 109.390625 MB of memory in use. ENERGY: 17520 278.7578 861.3938 1760.2838 37.1916 -17.9842 -1237.9700 81.2434 0.0000 766.1370 2529.0533 84.6220 1762.9163 2538.5504 84.9745 PRESSURE: 17560 0 0 0 0 0 0 0 0 0 GPRESSURE: 17560 0 0 0 0 0 0 0 0 0 PRESSAVG: 17560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17560 CPU: 70.663, 0.00394893/step Wall: 70.663, 0.00394893/step, 0.000482647 hours remaining, 109.390625 MB of memory in use. ENERGY: 17560 267.8692 871.4883 1746.3871 33.4195 -17.7509 -1244.9227 85.7792 0.0000 789.3085 2531.5782 87.1813 1742.2697 2540.9339 84.9576 PRESSURE: 17600 0 0 0 0 0 0 0 0 0 GPRESSURE: 17600 0 0 0 0 0 0 0 0 0 PRESSAVG: 17600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17600 CPU: 70.8209, 0.0039489/step Wall: 70.8209, 0.0039489/step, 0.000438766 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 17600 264.8277 864.8066 1753.6380 35.2970 -18.0290 -1232.2090 85.1603 0.0000 780.8432 2534.3349 86.2463 1753.4917 2544.7408 85.0781 PRESSURE: 17640 0 0 0 0 0 0 0 0 0 GPRESSURE: 17640 0 0 0 0 0 0 0 0 0 PRESSAVG: 17640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17640 CPU: 70.9788, 0.00394635/step Wall: 70.9788, 0.00394635/step, 0.000394635 hours remaining, 109.390625 MB of memory in use. ENERGY: 17640 267.7102 888.1893 1755.7987 39.1830 -18.3114 -1247.4564 79.5558 0.0000 769.6894 2534.3586 85.0143 1764.6692 2544.3760 84.7695 PRESSURE: 17680 0 0 0 0 0 0 0 0 0 GPRESSURE: 17680 0 0 0 0 0 0 0 0 0 PRESSAVG: 17680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17680 CPU: 71.1374, 0.00396407/step Wall: 71.1374, 0.00396407/step, 0.000352362 hours remaining, 109.390625 MB of memory in use. ENERGY: 17680 260.2935 861.0271 1769.1479 38.7722 -18.1429 -1241.2513 78.2060 0.0000 792.3877 2540.4401 87.5214 1748.0524 2550.8275 85.8485 PRESSURE: 17720 0 0 0 0 0 0 0 0 0 GPRESSURE: 17720 0 0 0 0 0 0 0 0 0 PRESSAVG: 17720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17720 CPU: 71.2953, 0.0039492/step Wall: 71.2953, 0.0039492/step, 0.00030716 hours remaining, 109.390625 MB of memory in use. ENERGY: 17720 279.7227 848.1247 1766.1103 35.5259 -18.1920 -1232.9917 81.4391 0.0000 792.4279 2552.1669 87.5259 1759.7390 2561.9389 85.9200 PRESSURE: 17760 0 0 0 0 0 0 0 0 0 GPRESSURE: 17760 0 0 0 0 0 0 0 0 0 PRESSAVG: 17760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 17760 CPU: 71.4533, 0.00394883/step Wall: 71.4533, 0.00394883/step, 0.000263255 hours remaining, 109.390625 MB of memory in use. ENERGY: 17760 259.8842 879.8585 1763.3807 36.3575 -18.1387 -1223.6759 78.6855 0.0000 778.3456 2554.6975 85.9704 1776.3519 2564.3566 85.9048 PRESSURE: 17800 0 0 0 0 0 0 0 0 0 GPRESSURE: 17800 0 0 0 0 0 0 0 0 0 PRESSAVG: 17800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17800 0 0 0 0 0 0 0 0 0 TIMING: 17800 CPU: 71.6113, 0.00395038/step Wall: 71.6113, 0.00395038/step, 0.000219465 hours remaining, 109.390625 MB of memory in use. ENERGY: 17800 278.3467 860.3274 1766.3292 41.9438 -18.0784 -1223.3400 78.9250 0.0000 773.9472 2558.4008 85.4846 1784.4537 2566.9556 86.4056 PRESSURE: 17840 0 0 0 0 0 0 0 0 0 GPRESSURE: 17840 0 0 0 0 0 0 0 0 0 PRESSAVG: 17840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17840 0 0 0 0 0 0 0 0 0 TIMING: 17840 CPU: 71.7692, 0.00394872/step Wall: 71.7692, 0.00394872/step, 0.000175499 hours remaining, 109.390625 MB of memory in use. ENERGY: 17840 282.6396 861.5941 1762.1322 40.2004 -18.1488 -1236.2438 77.2953 0.0000 785.6279 2555.0968 86.7748 1769.4689 2564.1832 86.0421 PRESSURE: 17880 0 0 0 0 0 0 0 0 0 GPRESSURE: 17880 0 0 0 0 0 0 0 0 0 PRESSAVG: 17880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17880 0 0 0 0 0 0 0 0 0 TIMING: 17880 CPU: 71.9272, 0.0039492/step Wall: 71.9272, 0.0039492/step, 0.00013164 hours remaining, 109.390625 MB of memory in use. ENERGY: 17880 265.0893 865.1259 1759.2094 40.3041 -18.1872 -1225.4850 77.6637 0.0000 784.5847 2548.3049 86.6596 1763.7202 2558.2303 86.0713 PRESSURE: 17920 0 0 0 0 0 0 0 0 0 GPRESSURE: 17920 0 0 0 0 0 0 0 0 0 PRESSAVG: 17920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17920 0 0 0 0 0 0 0 0 0 TIMING: 17920 CPU: 72.0852, 0.00394902/step Wall: 72.0852, 0.00394902/step, 8.77561e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 17920 262.5757 891.8962 1756.8159 37.6982 -17.6968 -1241.3111 81.2498 0.0000 780.6017 2551.8296 86.2196 1771.2279 2560.6939 85.7208 PRESSURE: 17960 0 0 0 0 0 0 0 0 0 GPRESSURE: 17960 0 0 0 0 0 0 0 0 0 PRESSAVG: 17960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 17960 0 0 0 0 0 0 0 0 0 TIMING: 17960 CPU: 72.2438, 0.00396498/step Wall: 72.2438, 0.00396498/step, 4.40553e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 17960 271.6530 887.0486 1770.1664 39.4567 -17.0938 -1252.9111 81.2191 0.0000 775.7694 2555.3082 85.6859 1779.5388 2564.4124 86.4918 PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 PRESSAVG: 18000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18000 0 0 0 0 0 0 0 0 0 TIMING: 18000 CPU: 72.4016, 0.00394487/step Wall: 72.4016, 0.00394487/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 276.5923 878.0611 1766.8459 37.7298 -17.2110 -1234.2612 82.7901 0.0000 770.0773 2560.6243 85.0572 1790.5471 2568.8062 86.3276 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 18000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 18000 WRITING COORDINATES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 18000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 89 TCL: Running for 600 steps PRESSURE: 18000 0 0 0 0 0 0 0 0 0 GPRESSURE: 18000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18000 276.5923 878.0611 1766.8459 37.7298 -17.2110 -1234.2612 82.7901 0.0000 770.0652 2560.6123 85.0558 1790.5471 2569.4646 85.0558 PRESSURE: 18040 0 0 0 0 0 0 0 0 0 GPRESSURE: 18040 0 0 0 0 0 0 0 0 0 PRESSAVG: 18040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18040 CPU: 72.605, 0.00400575/step Wall: 72.605, 0.00400572/step, 0.000623113 hours remaining, 109.390625 MB of memory in use. ENERGY: 18040 287.2241 879.2016 1757.1901 39.6856 -17.9337 -1235.5902 76.8522 0.0000 782.6298 2569.2594 86.4436 1786.6297 2578.3340 86.6606 PRESSURE: 18080 0 0 0 0 0 0 0 0 0 GPRESSURE: 18080 0 0 0 0 0 0 0 0 0 PRESSAVG: 18080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18080 CPU: 72.7629, 0.00394755/step Wall: 72.7629, 0.00394757/step, 0.000570205 hours remaining, 109.390625 MB of memory in use. ENERGY: 18080 279.2412 874.2071 1760.0875 34.6415 -17.5519 -1220.4259 74.4715 0.0000 788.0283 2572.6992 87.0399 1784.6709 2582.4695 87.1313 PRESSURE: 18120 0 0 0 0 0 0 0 0 0 GPRESSURE: 18120 0 0 0 0 0 0 0 0 0 PRESSAVG: 18120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18120 CPU: 72.9208, 0.00394828/step Wall: 72.9208, 0.00394828/step, 0.000526437 hours remaining, 109.390625 MB of memory in use. ENERGY: 18120 273.5308 865.8964 1755.6569 41.4471 -17.0935 -1228.9445 80.8663 0.0000 796.9845 2568.3440 88.0292 1771.3595 2578.5358 87.3878 PRESSURE: 18160 0 0 0 0 0 0 0 0 0 GPRESSURE: 18160 0 0 0 0 0 0 0 0 0 PRESSAVG: 18160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18160 CPU: 73.0787, 0.00394825/step Wall: 73.0787, 0.00394825/step, 0.000482564 hours remaining, 109.390625 MB of memory in use. ENERGY: 18160 277.3406 889.6188 1766.2343 38.5949 -17.4040 -1248.7900 84.5558 0.0000 784.7508 2574.9013 86.6779 1790.1505 2583.4443 86.9855 PRESSURE: 18200 0 0 0 0 0 0 0 0 0 GPRESSURE: 18200 0 0 0 0 0 0 0 0 0 PRESSAVG: 18200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18200 CPU: 73.2376, 0.0039714/step Wall: 73.2376, 0.0039714/step, 0.000441267 hours remaining, 109.390625 MB of memory in use. ENERGY: 18200 272.2213 863.3777 1760.8114 38.3787 -17.6358 -1219.7641 84.6017 0.0000 799.4988 2581.4895 88.3069 1781.9907 2591.3456 87.0779 PRESSURE: 18240 0 0 0 0 0 0 0 0 0 GPRESSURE: 18240 0 0 0 0 0 0 0 0 0 PRESSAVG: 18240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18240 CPU: 73.3955, 0.0039482/step Wall: 73.3955, 0.0039482/step, 0.00039482 hours remaining, 109.390625 MB of memory in use. ENERGY: 18240 275.3470 873.9223 1760.4257 36.1747 -16.9469 -1219.8940 84.1915 0.0000 791.7628 2584.9831 87.4524 1793.2203 2593.7943 87.7401 PRESSURE: 18280 0 0 0 0 0 0 0 0 0 GPRESSURE: 18280 0 0 0 0 0 0 0 0 0 PRESSAVG: 18280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18280 CPU: 73.5535, 0.00395042/step Wall: 73.5535, 0.00395042/step, 0.000351149 hours remaining, 109.390625 MB of memory in use. ENERGY: 18280 276.0565 881.6334 1761.6576 33.7957 -17.5359 -1235.2279 82.1069 0.0000 800.5721 2583.0584 88.4254 1782.4863 2591.6941 88.0831 PRESSURE: 18320 0 0 0 0 0 0 0 0 0 GPRESSURE: 18320 0 0 0 0 0 0 0 0 0 PRESSAVG: 18320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18320 CPU: 73.7115, 0.0039493/step Wall: 73.7115, 0.0039493/step, 0.000307168 hours remaining, 109.390625 MB of memory in use. ENERGY: 18320 273.2835 886.8897 1768.1092 40.7298 -17.6548 -1234.9700 84.4004 0.0000 780.1002 2580.8880 86.1642 1800.7879 2589.5831 87.9220 PRESSURE: 18360 0 0 0 0 0 0 0 0 0 GPRESSURE: 18360 0 0 0 0 0 0 0 0 0 PRESSAVG: 18360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18360 CPU: 73.8695, 0.00395103/step Wall: 73.8695, 0.00395103/step, 0.000263402 hours remaining, 109.390625 MB of memory in use. ENERGY: 18360 266.3518 869.6896 1756.8876 38.6197 -17.0470 -1205.1650 77.6769 0.0000 803.2726 2590.2863 88.7237 1787.0137 2600.3019 87.5702 PRESSURE: 18400 0 0 0 0 0 0 0 0 0 GPRESSURE: 18400 0 0 0 0 0 0 0 0 0 PRESSAVG: 18400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18400 0 0 0 0 0 0 0 0 0 TIMING: 18400 CPU: 74.0274, 0.0039474/step Wall: 74.0274, 0.0039474/step, 0.0002193 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18400 270.5455 881.0611 1761.6785 41.5716 -18.4481 -1226.0164 78.4031 0.0000 803.7496 2592.5449 88.7764 1788.7952 2602.5998 88.2014 PRESSURE: 18440 0 0 0 0 0 0 0 0 0 GPRESSURE: 18440 0 0 0 0 0 0 0 0 0 PRESSAVG: 18440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18440 0 0 0 0 0 0 0 0 0 TIMING: 18440 CPU: 74.186, 0.00396377/step Wall: 74.186, 0.00396377/step, 0.000176168 hours remaining, 109.390625 MB of memory in use. ENERGY: 18440 294.5744 891.6346 1764.9727 42.7134 -17.8705 -1243.0537 85.9970 0.0000 771.9874 2590.9554 85.2682 1818.9679 2600.2818 88.1325 PRESSURE: 18480 0 0 0 0 0 0 0 0 0 GPRESSURE: 18480 0 0 0 0 0 0 0 0 0 PRESSAVG: 18480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18480 0 0 0 0 0 0 0 0 0 TIMING: 18480 CPU: 74.344, 0.00395032/step Wall: 74.344, 0.00395032/step, 0.000131677 hours remaining, 109.390625 MB of memory in use. ENERGY: 18480 277.7993 900.2674 1757.9633 38.1744 -17.8514 -1244.4503 81.8521 0.0000 791.9486 2585.7035 87.4729 1793.7548 2594.8371 87.6182 PRESSURE: 18520 0 0 0 0 0 0 0 0 0 GPRESSURE: 18520 0 0 0 0 0 0 0 0 0 PRESSAVG: 18520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18520 0 0 0 0 0 0 0 0 0 TIMING: 18520 CPU: 74.5023, 0.00395657/step Wall: 74.5023, 0.00395657/step, 8.79239e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 18520 279.6888 894.8077 1753.2690 43.4322 -18.3365 -1242.6803 78.1116 0.0000 794.1867 2582.4791 87.7201 1788.2924 2591.4771 88.2569 PRESSURE: 18560 0 0 0 0 0 0 0 0 0 GPRESSURE: 18560 0 0 0 0 0 0 0 0 0 PRESSAVG: 18560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18560 0 0 0 0 0 0 0 0 0 TIMING: 18560 CPU: 74.6603, 0.00395158/step Wall: 74.6603, 0.00395158/step, 4.39064e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 18560 268.8326 879.6834 1757.0842 37.2133 -18.3683 -1217.0502 82.6834 0.0000 789.7933 2579.8717 87.2349 1790.0784 2589.0879 87.1585 PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 PRESSAVG: 18600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18600 0 0 0 0 0 0 0 0 0 TIMING: 18600 CPU: 74.8181, 0.0039435/step Wall: 74.8181, 0.0039435/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 18600 276.2080 895.1949 1750.2413 41.8065 -18.4304 -1239.2999 82.4707 0.0000 793.4653 2581.6564 87.6404 1788.1912 2590.6466 87.2931 TCL: Setting parameter langevintemp to 90 TCL: Running for 600 steps PRESSURE: 18600 0 0 0 0 0 0 0 0 0 GPRESSURE: 18600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 18600 276.2080 895.1949 1750.2413 41.8065 -18.4304 -1239.2999 82.4707 0.0000 793.4527 2581.6438 87.6391 1788.1912 2590.8100 87.6391 PRESSURE: 18640 0 0 0 0 0 0 0 0 0 GPRESSURE: 18640 0 0 0 0 0 0 0 0 0 PRESSAVG: 18640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18640 CPU: 74.9817, 0.00394885/step Wall: 74.9817, 0.00394883/step, 0.000614262 hours remaining, 109.390625 MB of memory in use. ENERGY: 18640 289.4480 861.7542 1767.8882 35.1690 -17.7557 -1238.9580 81.6209 0.0000 801.9693 2581.1359 88.5797 1779.1665 2590.4820 87.6799 PRESSURE: 18680 0 0 0 0 0 0 0 0 0 GPRESSURE: 18680 0 0 0 0 0 0 0 0 0 PRESSAVG: 18680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18680 CPU: 75.1403, 0.00396445/step Wall: 75.1403, 0.00396447/step, 0.000572646 hours remaining, 109.390625 MB of memory in use. ENERGY: 18680 288.5889 883.7739 1759.1587 37.9280 -17.8704 -1237.4032 84.8423 0.0000 790.9656 2589.9838 87.3644 1799.0181 2599.5867 88.1389 PRESSURE: 18720 0 0 0 0 0 0 0 0 0 GPRESSURE: 18720 0 0 0 0 0 0 0 0 0 PRESSAVG: 18720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18720 CPU: 75.2983, 0.00394993/step Wall: 75.2983, 0.0039499/step, 0.000526654 hours remaining, 109.390625 MB of memory in use. ENERGY: 18720 277.5016 887.8668 1767.6969 39.2801 -17.4805 -1237.4005 86.8519 0.0000 787.3497 2591.6661 86.9650 1804.3164 2600.9120 87.8787 PRESSURE: 18760 0 0 0 0 0 0 0 0 0 GPRESSURE: 18760 0 0 0 0 0 0 0 0 0 PRESSAVG: 18760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18760 CPU: 75.4562, 0.0039486/step Wall: 75.4562, 0.00394862/step, 0.000482609 hours remaining, 109.390625 MB of memory in use. ENERGY: 18760 272.2960 873.8626 1760.8126 39.7987 -17.8235 -1226.7156 84.5249 0.0000 801.3330 2588.0885 88.5095 1786.7555 2597.4280 87.9994 PRESSURE: 18800 0 0 0 0 0 0 0 0 0 GPRESSURE: 18800 0 0 0 0 0 0 0 0 0 PRESSAVG: 18800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18800 CPU: 75.6144, 0.0039542/step Wall: 75.6144, 0.0039542/step, 0.000439356 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 18800 288.0721 870.4493 1758.5699 39.3042 -17.7454 -1240.3700 81.5480 0.0000 804.2260 2584.0541 88.8290 1779.8281 2593.9493 87.9728 PRESSURE: 18840 0 0 0 0 0 0 0 0 0 GPRESSURE: 18840 0 0 0 0 0 0 0 0 0 PRESSAVG: 18840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18840 CPU: 75.7724, 0.00395137/step Wall: 75.7724, 0.00395137/step, 0.000395137 hours remaining, 109.390625 MB of memory in use. ENERGY: 18840 280.3924 871.1899 1762.5970 38.1216 -17.8886 -1226.5036 78.9805 0.0000 803.2326 2590.1216 88.7193 1786.8890 2600.6424 88.3236 PRESSURE: 18880 0 0 0 0 0 0 0 0 0 GPRESSURE: 18880 0 0 0 0 0 0 0 0 0 PRESSAVG: 18880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18880 CPU: 75.9305, 0.0039507/step Wall: 75.9305, 0.0039507/step, 0.000351174 hours remaining, 109.390625 MB of memory in use. ENERGY: 18880 284.0906 884.5641 1748.5379 39.5043 -17.5951 -1224.7273 83.5060 0.0000 797.7620 2595.6425 88.1150 1797.8805 2605.7363 87.8108 PRESSURE: 18920 0 0 0 0 0 0 0 0 0 GPRESSURE: 18920 0 0 0 0 0 0 0 0 0 PRESSAVG: 18920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18920 CPU: 76.0885, 0.00395187/step Wall: 76.0885, 0.00395187/step, 0.000307368 hours remaining, 109.390625 MB of memory in use. ENERGY: 18920 277.4459 878.0401 1763.5283 37.1273 -17.5379 -1230.0806 81.4790 0.0000 804.3078 2594.3098 88.8380 1790.0021 2604.3690 88.5795 PRESSURE: 18960 0 0 0 0 0 0 0 0 0 GPRESSURE: 18960 0 0 0 0 0 0 0 0 0 PRESSAVG: 18960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 18960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 18960 CPU: 76.2471, 0.0039643/step Wall: 76.2471, 0.0039643/step, 0.000264287 hours remaining, 109.390625 MB of memory in use. ENERGY: 18960 281.0571 886.5516 1756.8557 35.0183 -17.7654 -1247.3880 83.6058 0.0000 817.2005 2595.1356 90.2621 1777.9351 2605.2755 88.3449 PRESSURE: 19000 0 0 0 0 0 0 0 0 0 GPRESSURE: 19000 0 0 0 0 0 0 0 0 0 PRESSAVG: 19000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19000 0 0 0 0 0 0 0 0 0 TIMING: 19000 CPU: 76.4053, 0.00395445/step Wall: 76.4053, 0.00395445/step, 0.000219691 hours remaining, 109.390625 MB of memory in use. ENERGY: 19000 283.6769 886.9006 1757.5165 38.2562 -17.4959 -1239.5621 88.1598 0.0000 796.4048 2593.8569 87.9651 1797.4521 2603.2345 88.6677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 19000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 19000 WRITING COORDINATES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 19000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 19040 0 0 0 0 0 0 0 0 0 GPRESSURE: 19040 0 0 0 0 0 0 0 0 0 PRESSAVG: 19040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19040 0 0 0 0 0 0 0 0 0 TIMING: 19040 CPU: 76.611, 0.00514343/step Wall: 76.611, 0.00514343/step, 0.000228597 hours remaining, 109.390625 MB of memory in use. ENERGY: 19040 277.4700 878.5244 1769.2516 41.4476 -18.1824 -1233.2725 77.6271 0.0000 800.1027 2592.9686 88.3736 1792.8658 2603.4190 88.0732 PRESSURE: 19080 0 0 0 0 0 0 0 0 0 GPRESSURE: 19080 0 0 0 0 0 0 0 0 0 PRESSAVG: 19080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19080 0 0 0 0 0 0 0 0 0 TIMING: 19080 CPU: 76.769, 0.0039499/step Wall: 76.769, 0.0039499/step, 0.000131663 hours remaining, 109.390625 MB of memory in use. ENERGY: 19080 283.7815 884.5483 1758.0215 36.2981 -17.5262 -1232.2850 73.1220 0.0000 799.4779 2585.4382 88.3046 1785.9603 2594.9006 87.9975 PRESSURE: 19120 0 0 0 0 0 0 0 0 0 GPRESSURE: 19120 0 0 0 0 0 0 0 0 0 PRESSAVG: 19120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19120 0 0 0 0 0 0 0 0 0 TIMING: 19120 CPU: 76.927, 0.00394935/step Wall: 76.927, 0.00394935/step, 8.77633e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 19120 283.5583 890.7842 1762.8405 38.0863 -17.7846 -1246.9298 82.3153 0.0000 795.3147 2588.1849 87.8447 1792.8702 2597.3084 87.3536 PRESSURE: 19160 0 0 0 0 0 0 0 0 0 GPRESSURE: 19160 0 0 0 0 0 0 0 0 0 PRESSAVG: 19160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19160 0 0 0 0 0 0 0 0 0 TIMING: 19160 CPU: 77.0851, 0.00395212/step Wall: 77.0851, 0.00395212/step, 4.39125e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 19160 271.8280 876.3882 1768.0675 37.3626 -17.8611 -1225.0210 84.3179 0.0000 789.6081 2584.6902 87.2144 1795.0821 2594.3308 87.3649 PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 PRESSAVG: 19200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19200 0 0 0 0 0 0 0 0 0 TIMING: 19200 CPU: 77.2435, 0.0039601/step Wall: 77.2435, 0.0039601/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19200 274.5191 889.9229 1762.4280 36.0517 -17.7953 -1228.8096 80.3763 0.0000 786.7757 2583.4688 86.9016 1796.6931 2593.1835 87.0450 TCL: Setting parameter langevintemp to 91 TCL: Running for 600 steps PRESSURE: 19200 0 0 0 0 0 0 0 0 0 GPRESSURE: 19200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19200 274.5191 889.9229 1762.4280 36.0517 -17.7953 -1228.8096 80.3763 0.0000 786.7632 2583.4563 86.9002 1796.6931 2592.9603 86.9002 PRESSURE: 19240 0 0 0 0 0 0 0 0 0 GPRESSURE: 19240 0 0 0 0 0 0 0 0 0 PRESSAVG: 19240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19240 CPU: 77.407, 0.0039458/step Wall: 77.407, 0.00394577/step, 0.000613787 hours remaining, 109.390625 MB of memory in use. ENERGY: 19240 268.1704 872.0453 1751.2806 38.8747 -18.3323 -1214.3887 77.2210 0.0000 806.8180 2581.6890 89.1153 1774.8710 2591.6274 87.9645 PRESSURE: 19280 0 0 0 0 0 0 0 0 0 GPRESSURE: 19280 0 0 0 0 0 0 0 0 0 PRESSAVG: 19280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19280 CPU: 77.5649, 0.00394897/step Wall: 77.5649, 0.003949/step, 0.000570411 hours remaining, 109.390625 MB of memory in use. ENERGY: 19280 276.4083 890.1566 1761.3963 34.7695 -18.1467 -1232.4545 79.6930 0.0000 791.1698 2582.9923 87.3869 1791.8225 2591.6381 88.0327 PRESSURE: 19320 0 0 0 0 0 0 0 0 0 GPRESSURE: 19320 0 0 0 0 0 0 0 0 0 PRESSAVG: 19320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19320 CPU: 77.7229, 0.00394795/step Wall: 77.7229, 0.00394795/step, 0.000526393 hours remaining, 109.390625 MB of memory in use. ENERGY: 19320 272.0476 882.2423 1758.3858 42.0868 -17.8717 -1224.1187 81.1492 0.0000 789.4271 2583.3485 87.1944 1793.9214 2593.4193 87.8100 PRESSURE: 19360 0 0 0 0 0 0 0 0 0 GPRESSURE: 19360 0 0 0 0 0 0 0 0 0 PRESSAVG: 19360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19360 CPU: 77.8809, 0.00395135/step Wall: 77.8809, 0.00395135/step, 0.000482943 hours remaining, 109.390625 MB of memory in use. ENERGY: 19360 280.2180 872.2063 1752.3458 37.0232 -18.1031 -1234.6857 82.5546 0.0000 811.0273 2582.5864 89.5802 1771.5591 2592.7082 88.0052 PRESSURE: 19400 0 0 0 0 0 0 0 0 0 GPRESSURE: 19400 0 0 0 0 0 0 0 0 0 PRESSAVG: 19400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19400 CPU: 78.039, 0.00395107/step Wall: 78.039, 0.00395107/step, 0.000439008 hours remaining, 109.390625 MB of memory in use. ENERGY: 19400 277.8504 889.6061 1760.3873 34.0082 -17.9115 -1239.1880 87.9759 0.0000 791.2772 2584.0055 87.3988 1792.7283 2593.1373 87.8315 PRESSURE: 19440 0 0 0 0 0 0 0 0 0 GPRESSURE: 19440 0 0 0 0 0 0 0 0 0 PRESSAVG: 19440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19440 CPU: 78.1975, 0.00396243/step Wall: 78.1975, 0.00396243/step, 0.000396243 hours remaining, 109.390625 MB of memory in use. ENERGY: 19440 279.3438 877.5512 1752.4334 36.0690 -18.2365 -1235.5953 83.7282 0.0000 802.3565 2577.6503 88.6225 1775.2938 2587.9446 87.3965 PRESSURE: 19480 0 0 0 0 0 0 0 0 0 GPRESSURE: 19480 0 0 0 0 0 0 0 0 0 PRESSAVG: 19480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19480 CPU: 78.3555, 0.0039502/step Wall: 78.3555, 0.0039502/step, 0.000351129 hours remaining, 109.390625 MB of memory in use. ENERGY: 19480 277.5222 869.6320 1759.9316 41.4660 -18.1641 -1225.4708 84.1353 0.0000 788.3175 2577.3697 87.0719 1789.0522 2586.7853 87.8151 PRESSURE: 19520 0 0 0 0 0 0 0 0 0 GPRESSURE: 19520 0 0 0 0 0 0 0 0 0 PRESSAVG: 19520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19520 CPU: 78.5137, 0.00395552/step Wall: 78.5137, 0.00395552/step, 0.000307651 hours remaining, 109.390625 MB of memory in use. ENERGY: 19520 282.6262 879.1777 1756.5267 41.1793 -17.6923 -1232.9849 87.0203 0.0000 780.6224 2576.4754 86.2219 1795.8530 2585.8059 86.9188 PRESSURE: 19560 0 0 0 0 0 0 0 0 0 GPRESSURE: 19560 0 0 0 0 0 0 0 0 0 PRESSAVG: 19560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19560 CPU: 78.6717, 0.00395055/step Wall: 78.6717, 0.00395055/step, 0.00026337 hours remaining, 109.390625 MB of memory in use. ENERGY: 19560 279.5826 889.3160 1758.5936 37.6985 -18.1862 -1245.3291 80.9801 0.0000 789.3731 2572.0286 87.1885 1782.6555 2581.5856 87.3365 PRESSURE: 19600 0 0 0 0 0 0 0 0 0 GPRESSURE: 19600 0 0 0 0 0 0 0 0 0 PRESSAVG: 19600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19600 0 0 0 0 0 0 0 0 0 TIMING: 19600 CPU: 78.8297, 0.0039496/step Wall: 78.8297, 0.0039496/step, 0.000219422 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 19600 279.8636 878.6498 1754.2246 38.3949 -17.7629 -1243.0721 78.6531 0.0000 805.1588 2574.1099 88.9320 1768.9511 2584.6007 87.5474 PRESSURE: 19640 0 0 0 0 0 0 0 0 0 GPRESSURE: 19640 0 0 0 0 0 0 0 0 0 PRESSAVG: 19640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19640 0 0 0 0 0 0 0 0 0 TIMING: 19640 CPU: 78.9876, 0.0039467/step Wall: 78.9876, 0.0039467/step, 0.000175409 hours remaining, 109.390625 MB of memory in use. ENERGY: 19640 271.1672 871.1784 1757.0409 37.2580 -17.6182 -1223.3803 83.9488 0.0000 797.2823 2576.8771 88.0620 1779.5949 2586.4514 87.1612 PRESSURE: 19680 0 0 0 0 0 0 0 0 0 GPRESSURE: 19680 0 0 0 0 0 0 0 0 0 PRESSAVG: 19680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19680 0 0 0 0 0 0 0 0 0 TIMING: 19680 CPU: 79.1461, 0.00396277/step Wall: 79.1461, 0.00396277/step, 0.000132092 hours remaining, 109.390625 MB of memory in use. ENERGY: 19680 274.9993 888.6088 1760.3266 31.5136 -17.8036 -1230.1162 84.4609 0.0000 791.4755 2583.4650 87.4207 1791.9894 2592.2215 86.8653 PRESSURE: 19720 0 0 0 0 0 0 0 0 0 GPRESSURE: 19720 0 0 0 0 0 0 0 0 0 PRESSAVG: 19720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19720 0 0 0 0 0 0 0 0 0 TIMING: 19720 CPU: 79.3039, 0.00394708/step Wall: 79.3039, 0.00394708/step, 8.77129e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 19720 279.3908 875.6442 1776.8607 36.2211 -17.9314 -1245.7399 80.8711 0.0000 797.9911 2583.3077 88.1403 1785.3166 2593.1482 87.6278 PRESSURE: 19760 0 0 0 0 0 0 0 0 0 GPRESSURE: 19760 0 0 0 0 0 0 0 0 0 PRESSAVG: 19760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19760 0 0 0 0 0 0 0 0 0 TIMING: 19760 CPU: 79.4619, 0.00394852/step Wall: 79.4619, 0.00394852/step, 4.38725e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 19760 279.0906 870.2712 1764.2375 35.9755 -17.4366 -1227.5409 73.9279 0.0000 803.9094 2582.4347 88.7940 1778.5252 2592.1199 87.9403 PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 PRESSAVG: 19800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19800 0 0 0 0 0 0 0 0 0 TIMING: 19800 CPU: 79.6196, 0.00394375/step Wall: 79.6196, 0.00394375/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 19800 286.0439 884.8344 1754.1580 39.2054 -17.4980 -1223.9754 77.2763 0.0000 787.1818 2587.2263 86.9464 1800.0445 2596.9344 87.9963 TCL: Setting parameter langevintemp to 92 TCL: Running for 600 steps PRESSURE: 19800 0 0 0 0 0 0 0 0 0 GPRESSURE: 19800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 19800 286.0439 884.8344 1754.1580 39.2054 -17.4980 -1223.9754 77.2763 0.0000 787.1681 2587.2126 86.9449 1800.0445 2596.3256 86.9449 PRESSURE: 19840 0 0 0 0 0 0 0 0 0 GPRESSURE: 19840 0 0 0 0 0 0 0 0 0 PRESSAVG: 19840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19840 CPU: 79.7831, 0.00394525/step Wall: 79.7831, 0.00394525/step, 0.000613705 hours remaining, 109.390625 MB of memory in use. ENERGY: 19840 273.9154 893.7331 1741.5034 40.8970 -17.3331 -1228.4611 85.1574 0.0000 797.4614 2586.8736 88.0818 1789.4121 2597.2306 87.9118 PRESSURE: 19880 0 0 0 0 0 0 0 0 0 GPRESSURE: 19880 0 0 0 0 0 0 0 0 0 PRESSAVG: 19880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19880 CPU: 79.9411, 0.00394903/step Wall: 79.9411, 0.00394903/step, 0.000570415 hours remaining, 109.390625 MB of memory in use. ENERGY: 19880 278.8283 895.5577 1764.6042 36.2744 -17.2443 -1241.9912 84.2669 0.0000 792.0224 2592.3184 87.4811 1800.2960 2602.3447 87.4414 PRESSURE: 19920 0 0 0 0 0 0 0 0 0 GPRESSURE: 19920 0 0 0 0 0 0 0 0 0 PRESSAVG: 19920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19920 CPU: 80.099, 0.00394765/step Wall: 80.099, 0.00394765/step, 0.000526353 hours remaining, 109.390625 MB of memory in use. ENERGY: 19920 284.0504 877.8957 1766.0022 37.5648 -18.3232 -1246.1337 82.6965 0.0000 806.7321 2590.4848 89.1058 1783.7527 2600.1207 88.1464 PRESSURE: 19960 0 0 0 0 0 0 0 0 0 GPRESSURE: 19960 0 0 0 0 0 0 0 0 0 PRESSAVG: 19960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 19960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 19960 CPU: 80.2575, 0.00396373/step Wall: 80.2575, 0.0039637/step, 0.000484453 hours remaining, 109.390625 MB of memory in use. ENERGY: 19960 281.2618 871.3598 1761.3110 38.0623 -18.2389 -1216.9831 74.4815 0.0000 801.8954 2593.1497 88.5716 1791.2542 2603.4696 87.8836 PRESSURE: 20000 0 0 0 0 0 0 0 0 0 GPRESSURE: 20000 0 0 0 0 0 0 0 0 0 PRESSAVG: 20000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20000 CPU: 80.4156, 0.00395145/step Wall: 80.4156, 0.00395147/step, 0.000439052 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20000 286.0802 892.0549 1754.9745 35.0604 -17.6523 -1235.4977 76.2345 0.0000 803.6089 2594.8632 88.7608 1791.2543 2604.8088 88.3927 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 20000 WRITING COORDINATES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 20040 0 0 0 0 0 0 0 0 0 GPRESSURE: 20040 0 0 0 0 0 0 0 0 0 PRESSAVG: 20040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20040 CPU: 80.6115, 0.00489798/step Wall: 80.6115, 0.00489798/step, 0.000489798 hours remaining, 109.390625 MB of memory in use. ENERGY: 20040 285.7361 893.6636 1759.5279 39.5778 -16.9714 -1242.7178 80.5775 0.0000 797.7877 2597.1813 88.1179 1799.3936 2606.8123 88.5979 PRESSURE: 20080 0 0 0 0 0 0 0 0 0 GPRESSURE: 20080 0 0 0 0 0 0 0 0 0 PRESSAVG: 20080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20080 CPU: 80.7695, 0.00394915/step Wall: 80.7695, 0.00394915/step, 0.000351036 hours remaining, 109.390625 MB of memory in use. ENERGY: 20080 270.0846 905.9551 1756.3193 38.8221 -17.3280 -1238.4884 82.8499 0.0000 796.0688 2594.2833 87.9280 1798.2144 2604.0680 88.4530 PRESSURE: 20120 0 0 0 0 0 0 0 0 0 GPRESSURE: 20120 0 0 0 0 0 0 0 0 0 PRESSAVG: 20120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20120 CPU: 80.9274, 0.00394775/step Wall: 80.9274, 0.00394775/step, 0.000307047 hours remaining, 109.390625 MB of memory in use. ENERGY: 20120 278.6056 882.0475 1763.1216 40.4445 -17.4880 -1241.2920 87.0155 0.0000 805.3202 2597.7749 88.9499 1792.4547 2607.4367 88.7242 PRESSURE: 20160 0 0 0 0 0 0 0 0 0 GPRESSURE: 20160 0 0 0 0 0 0 0 0 0 PRESSAVG: 20160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20160 CPU: 81.0854, 0.0039487/step Wall: 81.0853, 0.0039487/step, 0.000263247 hours remaining, 109.390625 MB of memory in use. ENERGY: 20160 283.5571 874.9786 1761.7252 40.7306 -17.6375 -1230.9877 81.5432 0.0000 813.7721 2607.6814 89.8834 1793.9093 2618.3691 88.5736 PRESSURE: 20200 0 0 0 0 0 0 0 0 0 GPRESSURE: 20200 0 0 0 0 0 0 0 0 0 PRESSAVG: 20200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20200 0 0 0 0 0 0 0 0 0 TIMING: 20200 CPU: 81.244, 0.00396702/step Wall: 81.244, 0.00396702/step, 0.00022039 hours remaining, 109.390625 MB of memory in use. ENERGY: 20200 289.7756 880.7314 1755.7192 38.6505 -17.0662 -1224.0528 79.4239 0.0000 801.2529 2604.4345 88.5006 1803.1817 2614.3452 89.5915 PRESSURE: 20240 0 0 0 0 0 0 0 0 0 GPRESSURE: 20240 0 0 0 0 0 0 0 0 0 PRESSAVG: 20240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20240 0 0 0 0 0 0 0 0 0 TIMING: 20240 CPU: 81.402, 0.00394883/step Wall: 81.402, 0.00394883/step, 0.000175503 hours remaining, 109.390625 MB of memory in use. ENERGY: 20240 281.2218 892.7432 1760.1406 41.9842 -17.3694 -1236.3948 80.7671 0.0000 806.6180 2609.7107 89.0932 1803.0928 2619.3346 88.7517 LDB: ============= START OF LOAD BALANCING ============== 83.9046 LDB: ============== END OF LOAD BALANCING =============== 83.9046 LDB: =============== DONE WITH MIGRATION ================ 83.9047 PRESSURE: 20280 0 0 0 0 0 0 0 0 0 GPRESSURE: 20280 0 0 0 0 0 0 0 0 0 PRESSAVG: 20280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20280 0 0 0 0 0 0 0 0 0 TIMING: 20280 CPU: 81.5603, 0.00395688/step Wall: 81.5603, 0.00395688/step, 0.000131896 hours remaining, 109.390625 MB of memory in use. ENERGY: 20280 280.1031 908.3967 1759.9787 34.0987 -18.1977 -1225.5682 81.2620 0.0000 790.8950 2610.9683 87.3566 1820.0734 2620.1185 89.3600 PRESSURE: 20320 0 0 0 0 0 0 0 0 0 GPRESSURE: 20320 0 0 0 0 0 0 0 0 0 PRESSAVG: 20320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20320 0 0 0 0 0 0 0 0 0 TIMING: 20320 CPU: 81.7185, 0.00395603/step Wall: 81.7185, 0.00395603/step, 8.79117e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 20320 282.7366 860.3446 1767.0595 41.6041 -18.1455 -1233.6128 81.5744 0.0000 831.8261 2613.3871 91.8775 1781.5610 2624.0995 89.4496 PRESSURE: 20360 0 0 0 0 0 0 0 0 0 GPRESSURE: 20360 0 0 0 0 0 0 0 0 0 PRESSAVG: 20360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20360 0 0 0 0 0 0 0 0 0 TIMING: 20360 CPU: 81.8768, 0.00395737/step Wall: 81.8768, 0.00395737/step, 4.39708e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 20360 267.5171 889.9865 1764.8109 37.7120 -18.4403 -1214.8971 83.8610 0.0000 809.3036 2619.8538 89.3898 1810.5502 2629.0670 89.4915 LDB: ============= START OF LOAD BALANCING ============== 84.3005 LDB: ============== END OF LOAD BALANCING =============== 84.3005 LDB: =============== DONE WITH MIGRATION ================ 84.3005 PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 PRESSAVG: 20400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20400 0 0 0 0 0 0 0 0 0 TIMING: 20400 CPU: 82.0347, 0.00394845/step Wall: 82.0347, 0.00394845/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20400 280.2835 899.1506 1758.1188 36.9794 -18.1805 -1240.4805 84.8606 0.0000 821.4231 2622.1550 90.7285 1800.7319 2631.7346 89.6302 TCL: Setting parameter langevintemp to 93 TCL: Running for 600 steps PRESSURE: 20400 0 0 0 0 0 0 0 0 0 GPRESSURE: 20400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20400 280.2835 899.1506 1758.1188 36.9794 -18.1805 -1240.4805 84.8606 0.0000 821.4093 2622.1412 90.7269 1800.7319 2631.5463 90.7269 PRESSURE: 20440 0 0 0 0 0 0 0 0 0 GPRESSURE: 20440 0 0 0 0 0 0 0 0 0 PRESSAVG: 20440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20440 CPU: 82.1991, 0.00396808/step Wall: 82.1991, 0.00396808/step, 0.000617257 hours remaining, 109.390625 MB of memory in use. ENERGY: 20440 279.9564 882.9959 1754.5699 37.9241 -17.6673 -1229.4427 86.2419 0.0000 824.2887 2618.8669 91.0450 1794.5782 2628.9087 89.8396 PRESSURE: 20480 0 0 0 0 0 0 0 0 0 GPRESSURE: 20480 0 0 0 0 0 0 0 0 0 PRESSAVG: 20480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20480 CPU: 82.357, 0.00394655/step Wall: 82.357, 0.00394655/step, 0.000570057 hours remaining, 109.390625 MB of memory in use. ENERGY: 20480 277.5176 893.6612 1753.6636 37.9611 -17.6836 -1228.1427 82.4361 0.0000 814.9000 2614.3133 90.0080 1799.4133 2625.0783 89.6773 PRESSURE: 20520 0 0 0 0 0 0 0 0 0 GPRESSURE: 20520 0 0 0 0 0 0 0 0 0 PRESSAVG: 20520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20520 CPU: 82.5151, 0.00395355/step Wall: 82.5151, 0.00395355/step, 0.00052714 hours remaining, 109.390625 MB of memory in use. ENERGY: 20520 281.5432 900.3171 1758.2997 39.4777 -17.5983 -1240.6763 84.2967 0.0000 816.0864 2621.7463 90.1390 1805.6599 2630.4256 89.9417 PRESSURE: 20560 0 0 0 0 0 0 0 0 0 GPRESSURE: 20560 0 0 0 0 0 0 0 0 0 PRESSAVG: 20560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20560 CPU: 82.6731, 0.003949/step Wall: 82.6731, 0.003949/step, 0.000482655 hours remaining, 109.390625 MB of memory in use. ENERGY: 20560 281.2513 887.9316 1759.0495 40.1748 -17.4871 -1221.4487 82.6831 0.0000 809.5287 2621.6832 89.4147 1812.1545 2631.3708 90.6456 PRESSURE: 20600 0 0 0 0 0 0 0 0 0 GPRESSURE: 20600 0 0 0 0 0 0 0 0 0 PRESSAVG: 20600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20600 CPU: 82.831, 0.00394835/step Wall: 82.831, 0.00394835/step, 0.000438705 hours remaining, 109.390625 MB of memory in use. ENERGY: 20600 287.0567 896.8513 1767.6092 42.8070 -17.4684 -1235.7066 84.9259 0.0000 805.8845 2631.9596 89.0122 1826.0750 2641.6114 90.0531 PRESSURE: 20640 0 0 0 0 0 0 0 0 0 GPRESSURE: 20640 0 0 0 0 0 0 0 0 0 PRESSAVG: 20640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20640 CPU: 82.989, 0.00395002/step Wall: 82.989, 0.00395002/step, 0.000395002 hours remaining, 109.390625 MB of memory in use. ENERGY: 20640 279.3989 887.7805 1764.4339 37.2922 -17.2212 -1229.9834 83.0379 0.0000 820.3293 2625.0682 90.6077 1804.7389 2635.0696 89.9073 PRESSURE: 20680 0 0 0 0 0 0 0 0 0 GPRESSURE: 20680 0 0 0 0 0 0 0 0 0 PRESSAVG: 20680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20680 CPU: 83.1476, 0.0039652/step Wall: 83.1476, 0.0039652/step, 0.000352462 hours remaining, 109.390625 MB of memory in use. ENERGY: 20680 282.5625 886.6013 1772.7087 36.0349 -17.1197 -1236.2942 84.2704 0.0000 817.1980 2625.9618 90.2618 1808.7638 2635.2485 90.3857 PRESSURE: 20720 0 0 0 0 0 0 0 0 0 GPRESSURE: 20720 0 0 0 0 0 0 0 0 0 PRESSAVG: 20720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20720 CPU: 83.3057, 0.00395028/step Wall: 83.3057, 0.00395028/step, 0.000307244 hours remaining, 109.390625 MB of memory in use. ENERGY: 20720 283.2869 901.0996 1754.3442 38.2571 -17.1312 -1231.4389 91.3194 0.0000 813.7331 2633.4701 89.8791 1819.7370 2642.5512 89.9690 PRESSURE: 20760 0 0 0 0 0 0 0 0 0 GPRESSURE: 20760 0 0 0 0 0 0 0 0 0 PRESSAVG: 20760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 20760 CPU: 83.4635, 0.00394647/step Wall: 83.4635, 0.00394647/step, 0.000263098 hours remaining, 109.390625 MB of memory in use. ENERGY: 20760 283.2009 888.0804 1747.6792 38.2931 -17.1979 -1233.2124 87.6134 0.0000 832.3054 2626.7621 91.9304 1794.4568 2637.1764 90.1874 PRESSURE: 20800 0 0 0 0 0 0 0 0 0 GPRESSURE: 20800 0 0 0 0 0 0 0 0 0 PRESSAVG: 20800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20800 0 0 0 0 0 0 0 0 0 TIMING: 20800 CPU: 83.6215, 0.00394983/step Wall: 83.6215, 0.00394983/step, 0.000219435 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20800 285.3319 864.6489 1756.4390 41.7990 -18.1268 -1215.7206 84.7328 0.0000 820.6661 2619.7702 90.6449 1799.1041 2630.0001 90.2246 PRESSURE: 20840 0 0 0 0 0 0 0 0 0 GPRESSURE: 20840 0 0 0 0 0 0 0 0 0 PRESSAVG: 20840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20840 0 0 0 0 0 0 0 0 0 TIMING: 20840 CPU: 83.7795, 0.00394868/step Wall: 83.7795, 0.00394868/step, 0.000175497 hours remaining, 109.390625 MB of memory in use. ENERGY: 20840 285.8677 874.0140 1762.3329 38.9247 -17.3630 -1225.1889 81.4225 0.0000 820.4258 2620.4357 90.6183 1800.0099 2630.8031 89.2574 PRESSURE: 20880 0 0 0 0 0 0 0 0 0 GPRESSURE: 20880 0 0 0 0 0 0 0 0 0 PRESSAVG: 20880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20880 0 0 0 0 0 0 0 0 0 TIMING: 20880 CPU: 83.9374, 0.0039481/step Wall: 83.9374, 0.0039481/step, 0.000131603 hours remaining, 109.390625 MB of memory in use. ENERGY: 20880 284.8231 886.5697 1753.2418 39.6325 -17.0106 -1233.5505 83.0849 0.0000 822.7238 2619.5146 90.8721 1796.7909 2629.0892 90.1572 PRESSURE: 20920 0 0 0 0 0 0 0 0 0 GPRESSURE: 20920 0 0 0 0 0 0 0 0 0 PRESSAVG: 20920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20920 0 0 0 0 0 0 0 0 0 TIMING: 20920 CPU: 84.0953, 0.00394815/step Wall: 84.0953, 0.00394815/step, 8.77367e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 20920 279.7032 909.9880 1755.2368 44.8393 -17.1601 -1240.0406 84.9157 0.0000 806.6610 2624.1434 89.0980 1817.4824 2634.4298 89.3007 PRESSURE: 20960 0 0 0 0 0 0 0 0 0 GPRESSURE: 20960 0 0 0 0 0 0 0 0 0 PRESSAVG: 20960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 20960 0 0 0 0 0 0 0 0 0 TIMING: 20960 CPU: 84.2539, 0.00396365/step Wall: 84.2539, 0.00396365/step, 4.40405e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 20960 282.6291 894.1919 1753.1772 41.2095 -17.1023 -1220.5723 80.9602 0.0000 816.4698 2630.9631 90.1814 1814.4933 2640.8340 89.9860 PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 PRESSAVG: 21000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21000 0 0 0 0 0 0 0 0 0 TIMING: 21000 CPU: 84.4117, 0.0039467/step Wall: 84.4117, 0.0039467/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 21000 275.1857 897.9883 1752.6464 40.8948 -17.5286 -1214.1587 80.7509 0.0000 818.4554 2634.2340 90.4007 1815.7786 2643.6753 90.9699 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 21000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 21000 WRITING COORDINATES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 21000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 94 TCL: Running for 600 steps PRESSURE: 21000 0 0 0 0 0 0 0 0 0 GPRESSURE: 21000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 21000 275.1857 897.9883 1752.6464 40.8948 -17.5286 -1214.1587 80.7509 0.0000 818.4431 2634.2216 90.3993 1815.7786 2643.7696 90.3993 PRESSURE: 21040 0 0 0 0 0 0 0 0 0 GPRESSURE: 21040 0 0 0 0 0 0 0 0 0 PRESSAVG: 21040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21040 CPU: 84.6089, 0.00395415/step Wall: 84.6089, 0.00395415/step, 0.000615091 hours remaining, 109.390625 MB of memory in use. ENERGY: 21040 289.3426 902.9102 1749.6170 40.4144 -17.7327 -1235.2706 80.9911 0.0000 828.5142 2638.7862 91.5117 1810.2720 2648.7394 90.5904 PRESSURE: 21080 0 0 0 0 0 0 0 0 0 GPRESSURE: 21080 0 0 0 0 0 0 0 0 0 PRESSAVG: 21080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21080 CPU: 84.7669, 0.00394982/step Wall: 84.7669, 0.00394982/step, 0.00057053 hours remaining, 109.390625 MB of memory in use. ENERGY: 21080 269.5281 887.2976 1768.5826 38.0627 -16.6763 -1218.5487 83.0437 0.0000 827.3726 2638.6623 91.3856 1811.2897 2648.2065 91.0771 PRESSURE: 21120 0 0 0 0 0 0 0 0 0 GPRESSURE: 21120 0 0 0 0 0 0 0 0 0 PRESSAVG: 21120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21120 CPU: 84.9249, 0.00394872/step Wall: 84.9249, 0.00394872/step, 0.000526497 hours remaining, 109.390625 MB of memory in use. ENERGY: 21120 291.5978 905.3689 1755.5242 41.6822 -16.9107 -1230.7781 80.2129 0.0000 805.6707 2632.3680 88.9886 1826.6972 2641.8935 90.2092 PRESSURE: 21160 0 0 0 0 0 0 0 0 0 GPRESSURE: 21160 0 0 0 0 0 0 0 0 0 PRESSAVG: 21160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21160 CPU: 85.0828, 0.00394908/step Wall: 85.0828, 0.00394908/step, 0.000482665 hours remaining, 109.390625 MB of memory in use. ENERGY: 21160 279.3110 910.4753 1759.3076 39.2473 -17.9348 -1220.5814 77.2994 0.0000 804.1986 2631.3231 88.8260 1827.1245 2639.8675 90.9566 PRESSURE: 21200 0 0 0 0 0 0 0 0 0 GPRESSURE: 21200 0 0 0 0 0 0 0 0 0 PRESSAVG: 21200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21200 CPU: 85.2415, 0.00396597/step Wall: 85.2415, 0.00396597/step, 0.000440664 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21200 286.5513 900.6244 1748.5973 41.1164 -17.6277 -1224.3608 76.3493 0.0000 825.2833 2636.5334 91.1548 1811.2501 2646.8209 90.9843 PRESSURE: 21240 0 0 0 0 0 0 0 0 0 GPRESSURE: 21240 0 0 0 0 0 0 0 0 0 PRESSAVG: 21240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21240 CPU: 85.3994, 0.0039473/step Wall: 85.3994, 0.0039473/step, 0.00039473 hours remaining, 109.390625 MB of memory in use. ENERGY: 21240 285.6992 885.0924 1764.4806 34.8416 -17.8719 -1209.2545 80.6943 0.0000 819.2336 2642.9153 90.4866 1823.6817 2652.8370 90.6026 PRESSURE: 21280 0 0 0 0 0 0 0 0 0 GPRESSURE: 21280 0 0 0 0 0 0 0 0 0 PRESSAVG: 21280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21280 CPU: 85.5575, 0.00395323/step Wall: 85.5575, 0.00395323/step, 0.000351398 hours remaining, 109.390625 MB of memory in use. ENERGY: 21280 298.2270 894.3152 1765.1096 42.3495 -18.0063 -1236.7494 78.8814 0.0000 815.2741 2639.4012 90.0493 1824.1271 2648.3722 91.0576 PRESSURE: 21320 0 0 0 0 0 0 0 0 0 GPRESSURE: 21320 0 0 0 0 0 0 0 0 0 PRESSAVG: 21320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21320 CPU: 85.7154, 0.00394777/step Wall: 85.7154, 0.00394777/step, 0.000307049 hours remaining, 109.390625 MB of memory in use. ENERGY: 21320 267.3435 907.1267 1756.8068 36.6048 -17.3310 -1231.7058 79.7844 0.0000 830.0016 2628.6309 91.6760 1798.6293 2639.4690 90.5482 PRESSURE: 21360 0 0 0 0 0 0 0 0 0 GPRESSURE: 21360 0 0 0 0 0 0 0 0 0 PRESSAVG: 21360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21360 CPU: 85.8734, 0.003949/step Wall: 85.8734, 0.003949/step, 0.000263267 hours remaining, 109.390625 MB of memory in use. ENERGY: 21360 288.0968 902.0100 1759.0711 44.5703 -17.7152 -1229.2321 78.9026 0.0000 808.4862 2634.1896 89.2996 1825.7034 2644.0184 90.9450 PRESSURE: 21400 0 0 0 0 0 0 0 0 0 GPRESSURE: 21400 0 0 0 0 0 0 0 0 0 PRESSAVG: 21400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21400 0 0 0 0 0 0 0 0 0 TIMING: 21400 CPU: 86.0313, 0.00394807/step Wall: 86.0313, 0.00394807/step, 0.000219337 hours remaining, 109.390625 MB of memory in use. ENERGY: 21400 279.5283 888.2573 1772.4635 39.7636 -17.6810 -1227.9697 81.0845 0.0000 813.5561 2629.0026 89.8595 1815.4464 2638.6824 89.7048 PRESSURE: 21440 0 0 0 0 0 0 0 0 0 GPRESSURE: 21440 0 0 0 0 0 0 0 0 0 PRESSAVG: 21440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21440 0 0 0 0 0 0 0 0 0 TIMING: 21440 CPU: 86.1899, 0.0039652/step Wall: 86.1899, 0.0039652/step, 0.000176231 hours remaining, 109.390625 MB of memory in use. ENERGY: 21440 273.1266 899.8164 1763.9789 39.5327 -18.0962 -1219.7809 77.8842 0.0000 810.7149 2627.1766 89.5457 1816.4617 2637.0451 90.1108 PRESSURE: 21480 0 0 0 0 0 0 0 0 0 GPRESSURE: 21480 0 0 0 0 0 0 0 0 0 PRESSAVG: 21480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21480 0 0 0 0 0 0 0 0 0 TIMING: 21480 CPU: 86.3478, 0.0039483/step Wall: 86.3478, 0.0039483/step, 0.00013161 hours remaining, 109.390625 MB of memory in use. ENERGY: 21480 292.8581 888.8692 1758.7094 35.0377 -17.3650 -1232.0553 81.6270 0.0000 820.2305 2627.9116 90.5967 1807.6810 2638.1899 90.4625 PRESSURE: 21520 0 0 0 0 0 0 0 0 0 GPRESSURE: 21520 0 0 0 0 0 0 0 0 0 PRESSAVG: 21520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21520 0 0 0 0 0 0 0 0 0 TIMING: 21520 CPU: 86.506, 0.00395373/step Wall: 86.506, 0.00395373/step, 8.78606e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 21520 269.2921 909.5526 1760.4987 37.4225 -17.7569 -1232.6674 83.8481 0.0000 821.7965 2631.9863 90.7697 1810.1898 2641.8919 90.0970 PRESSURE: 21560 0 0 0 0 0 0 0 0 0 GPRESSURE: 21560 0 0 0 0 0 0 0 0 0 PRESSAVG: 21560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21560 0 0 0 0 0 0 0 0 0 TIMING: 21560 CPU: 86.664, 0.00394992/step Wall: 86.664, 0.00394992/step, 4.3888e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 21560 279.9439 880.3630 1772.1774 36.0312 -17.9068 -1220.9223 79.3148 0.0000 835.9221 2644.9234 92.3299 1809.0012 2655.2252 91.0665 PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 PRESSAVG: 21600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21600 0 0 0 0 0 0 0 0 0 TIMING: 21600 CPU: 86.8216, 0.00394105/step Wall: 86.8216, 0.00394105/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21600 297.1942 911.5429 1769.6249 39.1230 -18.0294 -1246.3870 78.7935 0.0000 823.0571 2654.9192 90.9089 1831.8621 2665.2766 91.2157 TCL: Setting parameter langevintemp to 95 TCL: Running for 600 steps PRESSURE: 21600 0 0 0 0 0 0 0 0 0 GPRESSURE: 21600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 21600 297.1942 911.5429 1769.6249 39.1230 -18.0294 -1246.3870 78.7935 0.0000 823.0441 2654.9062 90.9075 1831.8621 2664.4919 90.9075 PRESSURE: 21640 0 0 0 0 0 0 0 0 0 GPRESSURE: 21640 0 0 0 0 0 0 0 0 0 PRESSAVG: 21640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21640 CPU: 86.9852, 0.00394733/step Wall: 86.9852, 0.00394733/step, 0.000614029 hours remaining, 109.390625 MB of memory in use. ENERGY: 21640 279.3533 900.0107 1761.0371 37.1857 -17.3348 -1213.2204 73.7467 0.0000 832.1703 2652.9486 91.9155 1820.7782 2663.3698 91.4514 PRESSURE: 21680 0 0 0 0 0 0 0 0 0 GPRESSURE: 21680 0 0 0 0 0 0 0 0 0 PRESSAVG: 21680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21680 CPU: 87.1437, 0.00396345/step Wall: 87.1437, 0.00396345/step, 0.000572498 hours remaining, 109.390625 MB of memory in use. ENERGY: 21680 271.3046 942.4484 1758.7009 35.2417 -17.9889 -1243.9505 78.5850 0.0000 829.5068 2653.8482 91.6213 1824.3414 2663.6180 91.3758 PRESSURE: 21720 0 0 0 0 0 0 0 0 0 GPRESSURE: 21720 0 0 0 0 0 0 0 0 0 PRESSAVG: 21720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21720 CPU: 87.3016, 0.0039479/step Wall: 87.3016, 0.0039479/step, 0.000526387 hours remaining, 109.390625 MB of memory in use. ENERGY: 21720 281.9591 909.9726 1760.0871 38.7703 -17.9778 -1231.4254 78.0291 0.0000 837.1267 2656.5416 92.4630 1819.4149 2666.3251 91.8024 PRESSURE: 21760 0 0 0 0 0 0 0 0 0 GPRESSURE: 21760 0 0 0 0 0 0 0 0 0 PRESSAVG: 21760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21760 CPU: 87.4596, 0.00395005/step Wall: 87.4596, 0.00395005/step, 0.000482784 hours remaining, 109.390625 MB of memory in use. ENERGY: 21760 295.2500 893.2219 1753.6660 36.5531 -18.7138 -1221.3703 79.4279 0.0000 834.2946 2652.3293 92.1502 1818.0347 2661.4202 91.9910 PRESSURE: 21800 0 0 0 0 0 0 0 0 0 GPRESSURE: 21800 0 0 0 0 0 0 0 0 0 PRESSAVG: 21800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21800 CPU: 87.6178, 0.00395328/step Wall: 87.6178, 0.00395328/step, 0.000439253 hours remaining, 109.390625 MB of memory in use. ENERGY: 21800 286.8687 894.1632 1769.1864 37.1160 -17.6662 -1234.8797 80.2002 0.0000 836.5604 2651.5491 92.4004 1814.9886 2662.9690 91.3659 PRESSURE: 21840 0 0 0 0 0 0 0 0 0 GPRESSURE: 21840 0 0 0 0 0 0 0 0 0 PRESSAVG: 21840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21840 CPU: 87.7757, 0.00394908/step Wall: 87.7757, 0.00394908/step, 0.000394908 hours remaining, 109.390625 MB of memory in use. ENERGY: 21840 299.7956 901.7526 1764.9178 40.5021 -17.3039 -1241.6440 83.6333 0.0000 820.8918 2652.5453 90.6698 1831.6534 2662.5408 91.4764 PRESSURE: 21880 0 0 0 0 0 0 0 0 0 GPRESSURE: 21880 0 0 0 0 0 0 0 0 0 PRESSAVG: 21880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21880 CPU: 87.9338, 0.0039506/step Wall: 87.9338, 0.0039506/step, 0.000351164 hours remaining, 109.390625 MB of memory in use. ENERGY: 21880 287.0190 911.4516 1754.0040 36.5957 -18.2217 -1215.0448 82.4748 0.0000 821.5059 2659.7844 90.7376 1838.2785 2668.9441 91.5206 PRESSURE: 21920 0 0 0 0 0 0 0 0 0 GPRESSURE: 21920 0 0 0 0 0 0 0 0 0 PRESSAVG: 21920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21920 CPU: 88.0916, 0.00394725/step Wall: 88.0916, 0.00394725/step, 0.000307008 hours remaining, 109.390625 MB of memory in use. ENERGY: 21920 283.7775 911.9235 1762.1202 43.1608 -17.1196 -1237.3869 80.4929 0.0000 834.3860 2661.3545 92.1603 1826.9684 2671.1278 91.9660 PRESSURE: 21960 0 0 0 0 0 0 0 0 0 GPRESSURE: 21960 0 0 0 0 0 0 0 0 0 PRESSAVG: 21960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 21960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 21960 CPU: 88.2502, 0.0039637/step Wall: 88.2502, 0.0039637/step, 0.000264246 hours remaining, 109.390625 MB of memory in use. ENERGY: 21960 296.0178 914.2807 1755.7045 36.4242 -17.1882 -1237.9530 78.2151 0.0000 841.5527 2667.0539 92.9518 1825.5012 2678.0827 92.2744 PRESSURE: 22000 0 0 0 0 0 0 0 0 0 GPRESSURE: 22000 0 0 0 0 0 0 0 0 0 PRESSAVG: 22000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22000 0 0 0 0 0 0 0 0 0 TIMING: 22000 CPU: 88.4083, 0.00395353/step Wall: 88.4083, 0.00395353/step, 0.00021964 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22000 283.2998 919.7250 1754.8616 34.3896 -18.1538 -1226.0211 76.3974 0.0000 836.8109 2661.3093 92.4281 1824.4984 2670.4462 92.2640 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 22000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 22000 WRITING COORDINATES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 22000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 22040 0 0 0 0 0 0 0 0 0 GPRESSURE: 22040 0 0 0 0 0 0 0 0 0 PRESSAVG: 22040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22040 0 0 0 0 0 0 0 0 0 TIMING: 22040 CPU: 88.6092, 0.0050208/step Wall: 88.6092, 0.0050208/step, 0.000223147 hours remaining, 109.390625 MB of memory in use. ENERGY: 22040 287.0627 900.0525 1764.0396 39.4689 -18.4846 -1224.2752 80.6015 0.0000 824.0108 2652.4761 91.0143 1828.4654 2662.0598 91.5726 PRESSURE: 22080 0 0 0 0 0 0 0 0 0 GPRESSURE: 22080 0 0 0 0 0 0 0 0 0 PRESSAVG: 22080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22080 0 0 0 0 0 0 0 0 0 TIMING: 22080 CPU: 88.7671, 0.00394945/step Wall: 88.7671, 0.00394945/step, 0.000131648 hours remaining, 109.390625 MB of memory in use. ENERGY: 22080 295.8501 907.3643 1763.4976 36.3887 -18.5748 -1233.8287 78.5444 0.0000 829.7428 2658.9844 91.6474 1829.2416 2669.6656 91.8537 PRESSURE: 22120 0 0 0 0 0 0 0 0 0 GPRESSURE: 22120 0 0 0 0 0 0 0 0 0 PRESSAVG: 22120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22120 0 0 0 0 0 0 0 0 0 TIMING: 22120 CPU: 88.9251, 0.0039477/step Wall: 88.9251, 0.0039477/step, 8.77266e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 22120 286.4051 880.9557 1776.0852 40.7118 -17.8688 -1218.5315 81.7301 0.0000 831.8528 2661.3404 91.8805 1829.4876 2671.2946 91.9720 PRESSURE: 22160 0 0 0 0 0 0 0 0 0 GPRESSURE: 22160 0 0 0 0 0 0 0 0 0 PRESSAVG: 22160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22160 0 0 0 0 0 0 0 0 0 TIMING: 22160 CPU: 89.0831, 0.00394998/step Wall: 89.0831, 0.00394998/step, 4.38886e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 22160 291.1154 905.4427 1764.6674 37.3624 -17.7502 -1236.0997 84.3527 0.0000 831.8736 2660.9644 91.8828 1829.0908 2671.3074 92.2497 PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 PRESSAVG: 22200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22200 0 0 0 0 0 0 0 0 0 TIMING: 22200 CPU: 89.2415, 0.00396125/step Wall: 89.2415, 0.00396125/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 22200 287.0633 893.1357 1762.1672 39.6062 -17.8892 -1247.1337 88.5365 0.0000 854.6052 2660.0911 94.3935 1805.4860 2670.1277 92.1252 TCL: Setting parameter langevintemp to 96 TCL: Running for 600 steps PRESSURE: 22200 0 0 0 0 0 0 0 0 0 GPRESSURE: 22200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 22200 287.0633 893.1357 1762.1672 39.6062 -17.8892 -1247.1337 88.5365 0.0000 854.5916 2660.0776 94.3920 1805.4860 2670.2965 94.3920 PRESSURE: 22240 0 0 0 0 0 0 0 0 0 GPRESSURE: 22240 0 0 0 0 0 0 0 0 0 PRESSAVG: 22240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22240 CPU: 89.405, 0.00394523/step Wall: 89.405, 0.0039452/step, 0.000613698 hours remaining, 109.390625 MB of memory in use. ENERGY: 22240 285.4188 899.5057 1773.8064 40.6317 -17.3515 -1237.5224 88.6444 0.0000 832.7124 2665.8455 91.9754 1833.1332 2675.8010 92.2351 PRESSURE: 22280 0 0 0 0 0 0 0 0 0 GPRESSURE: 22280 0 0 0 0 0 0 0 0 0 PRESSAVG: 22280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22280 CPU: 89.563, 0.00395008/step Wall: 89.563, 0.0039501/step, 0.00057057 hours remaining, 109.390625 MB of memory in use. ENERGY: 22280 283.9579 910.1359 1762.0635 41.3869 -18.2105 -1232.1978 86.1564 0.0000 827.9777 2661.2698 91.4524 1833.2921 2671.0786 92.4706 PRESSURE: 22320 0 0 0 0 0 0 0 0 0 GPRESSURE: 22320 0 0 0 0 0 0 0 0 0 PRESSAVG: 22320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22320 CPU: 89.7209, 0.00394735/step Wall: 89.7209, 0.00394735/step, 0.000526313 hours remaining, 109.390625 MB of memory in use. ENERGY: 22320 277.7721 900.4670 1763.0156 33.4486 -18.4257 -1223.8531 79.1846 0.0000 850.8032 2662.4124 93.9736 1811.6092 2672.8835 91.7907 PRESSURE: 22360 0 0 0 0 0 0 0 0 0 GPRESSURE: 22360 0 0 0 0 0 0 0 0 0 PRESSAVG: 22360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22360 CPU: 89.8787, 0.00394698/step Wall: 89.8787, 0.00394698/step, 0.000482408 hours remaining, 109.390625 MB of memory in use. ENERGY: 22360 282.6158 916.4387 1752.7233 38.6568 -17.9609 -1225.9570 78.0912 0.0000 841.2790 2665.8871 92.9216 1824.6081 2675.4704 91.8573 PRESSURE: 22400 0 0 0 0 0 0 0 0 0 GPRESSURE: 22400 0 0 0 0 0 0 0 0 0 PRESSAVG: 22400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22400 CPU: 90.0368, 0.00395065/step Wall: 90.0368, 0.00395065/step, 0.000438961 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22400 285.5364 891.2809 1763.1454 40.1100 -17.9900 -1229.7124 82.2871 0.0000 844.4325 2659.0898 93.2699 1814.6573 2668.9250 92.4911 PRESSURE: 22440 0 0 0 0 0 0 0 0 0 GPRESSURE: 22440 0 0 0 0 0 0 0 0 0 PRESSAVG: 22440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22440 CPU: 90.1954, 0.0039667/step Wall: 90.1954, 0.0039667/step, 0.00039667 hours remaining, 109.390625 MB of memory in use. ENERGY: 22440 285.0901 892.1098 1765.2352 42.0793 -17.5465 -1224.3782 86.9842 0.0000 832.5352 2662.1089 91.9558 1829.5738 2673.0324 92.5066 PRESSURE: 22480 0 0 0 0 0 0 0 0 0 GPRESSURE: 22480 0 0 0 0 0 0 0 0 0 PRESSAVG: 22480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22480 CPU: 90.3535, 0.0039514/step Wall: 90.3535, 0.0039514/step, 0.000351236 hours remaining, 109.390625 MB of memory in use. ENERGY: 22480 298.4951 904.5867 1748.0359 41.7577 -18.3663 -1211.5488 90.6384 0.0000 820.2193 2673.8179 90.5955 1853.5986 2682.9830 92.1466 PRESSURE: 22520 0 0 0 0 0 0 0 0 0 GPRESSURE: 22520 0 0 0 0 0 0 0 0 0 PRESSAVG: 22520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22520 CPU: 90.5117, 0.00395463/step Wall: 90.5117, 0.00395463/step, 0.000307582 hours remaining, 109.390625 MB of memory in use. ENERGY: 22520 293.0277 906.7981 1771.0885 37.5383 -18.3771 -1244.6845 86.1162 0.0000 843.5763 2675.0836 93.1754 1831.5073 2685.8236 92.6895 PRESSURE: 22560 0 0 0 0 0 0 0 0 0 GPRESSURE: 22560 0 0 0 0 0 0 0 0 0 PRESSAVG: 22560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22560 CPU: 90.6697, 0.00394952/step Wall: 90.6697, 0.00394952/step, 0.000263302 hours remaining, 109.390625 MB of memory in use. ENERGY: 22560 265.4481 916.2169 1760.4549 39.8630 -18.6580 -1208.8562 81.4787 0.0000 848.5129 2684.4603 93.7206 1835.9474 2694.6627 93.2515 PRESSURE: 22600 0 0 0 0 0 0 0 0 0 GPRESSURE: 22600 0 0 0 0 0 0 0 0 0 PRESSAVG: 22600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22600 0 0 0 0 0 0 0 0 0 TIMING: 22600 CPU: 90.8275, 0.00394598/step Wall: 90.8275, 0.00394598/step, 0.000219221 hours remaining, 109.390625 MB of memory in use. ENERGY: 22600 285.4458 925.7968 1762.8998 41.4069 -19.1396 -1228.3134 80.8458 0.0000 833.5157 2682.4578 92.0641 1848.9421 2691.8789 93.3007 PRESSURE: 22640 0 0 0 0 0 0 0 0 0 GPRESSURE: 22640 0 0 0 0 0 0 0 0 0 PRESSAVG: 22640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22640 0 0 0 0 0 0 0 0 0 TIMING: 22640 CPU: 90.9854, 0.00394755/step Wall: 90.9854, 0.00394755/step, 0.000175447 hours remaining, 109.390625 MB of memory in use. ENERGY: 22640 297.5079 886.1353 1772.9192 46.2702 -17.9800 -1234.3132 85.5142 0.0000 842.6774 2678.7310 93.0761 1836.0537 2689.8353 93.3912 PRESSURE: 22680 0 0 0 0 0 0 0 0 0 GPRESSURE: 22680 0 0 0 0 0 0 0 0 0 PRESSAVG: 22680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22680 0 0 0 0 0 0 0 0 0 TIMING: 22680 CPU: 91.144, 0.00396447/step Wall: 91.144, 0.00396447/step, 0.000132149 hours remaining, 109.390625 MB of memory in use. ENERGY: 22680 288.2519 904.9497 1762.5807 34.9102 -17.6850 -1223.3291 86.8792 0.0000 834.4079 2670.9652 92.1627 1836.5573 2680.5328 92.6768 PRESSURE: 22720 0 0 0 0 0 0 0 0 0 GPRESSURE: 22720 0 0 0 0 0 0 0 0 0 PRESSAVG: 22720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22720 0 0 0 0 0 0 0 0 0 TIMING: 22720 CPU: 91.3018, 0.00394627/step Wall: 91.3018, 0.00394627/step, 8.7695e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 22720 286.2478 910.4615 1750.8038 43.1252 -18.1092 -1236.3230 85.4046 0.0000 851.2858 2672.8965 94.0269 1821.6107 2683.8406 92.8802 PRESSURE: 22760 0 0 0 0 0 0 0 0 0 GPRESSURE: 22760 0 0 0 0 0 0 0 0 0 PRESSAVG: 22760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22760 0 0 0 0 0 0 0 0 0 TIMING: 22760 CPU: 91.4598, 0.00394938/step Wall: 91.4598, 0.00394938/step, 4.3882e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 22760 289.3337 895.7552 1765.9417 42.8412 -17.7503 -1221.6275 83.4291 0.0000 837.1331 2675.0562 92.4637 1837.9231 2686.1497 92.4593 PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 PRESSAVG: 22800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22800 0 0 0 0 0 0 0 0 0 TIMING: 22800 CPU: 91.6176, 0.00394547/step Wall: 91.6176, 0.00394547/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22800 287.5367 923.0187 1767.4138 39.4044 -17.7679 -1237.7106 83.4330 0.0000 833.1722 2678.5004 92.0262 1845.3282 2688.5441 92.8446 TCL: Setting parameter langevintemp to 97 TCL: Running for 600 steps PRESSURE: 22800 0 0 0 0 0 0 0 0 0 GPRESSURE: 22800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 22800 287.5367 923.0187 1767.4138 39.4044 -17.7679 -1237.7106 83.4330 0.0000 833.1589 2678.4871 92.0247 1845.3282 2687.6369 92.0247 PRESSURE: 22840 0 0 0 0 0 0 0 0 0 GPRESSURE: 22840 0 0 0 0 0 0 0 0 0 PRESSAVG: 22840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22840 CPU: 91.7813, 0.00394905/step Wall: 91.7813, 0.00394908/step, 0.000614301 hours remaining, 109.390625 MB of memory in use. ENERGY: 22840 290.9068 914.9226 1748.2672 38.5067 -17.7498 -1220.2338 80.3150 0.0000 848.7930 2683.7278 93.7516 1834.9348 2693.5593 93.6760 PRESSURE: 22880 0 0 0 0 0 0 0 0 0 GPRESSURE: 22880 0 0 0 0 0 0 0 0 0 PRESSAVG: 22880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22880 CPU: 91.9393, 0.00395027/step Wall: 91.9393, 0.00395027/step, 0.000570595 hours remaining, 109.390625 MB of memory in use. ENERGY: 22880 291.4954 875.5045 1783.3698 41.2477 -17.1759 -1222.9033 78.7640 0.0000 847.2875 2677.5898 93.5853 1830.3022 2688.3029 93.3550 PRESSURE: 22920 0 0 0 0 0 0 0 0 0 GPRESSURE: 22920 0 0 0 0 0 0 0 0 0 PRESSAVG: 22920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22920 CPU: 92.0973, 0.0039497/step Wall: 92.0973, 0.0039497/step, 0.000526627 hours remaining, 109.390625 MB of memory in use. ENERGY: 22920 300.3738 901.9835 1760.8811 38.7166 -16.9814 -1229.2485 76.8059 0.0000 844.0775 2676.6085 93.2307 1832.5310 2686.7394 93.0976 PRESSURE: 22960 0 0 0 0 0 0 0 0 0 GPRESSURE: 22960 0 0 0 0 0 0 0 0 0 PRESSAVG: 22960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 22960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 22960 CPU: 92.2558, 0.00396235/step Wall: 92.2558, 0.00396235/step, 0.000484287 hours remaining, 109.390625 MB of memory in use. ENERGY: 22960 294.4452 892.4795 1772.9123 38.0436 -16.7512 -1237.4237 79.2464 0.0000 852.7006 2675.6527 94.1832 1822.9521 2687.0104 92.8373 PRESSURE: 23000 0 0 0 0 0 0 0 0 0 GPRESSURE: 23000 0 0 0 0 0 0 0 0 0 PRESSAVG: 23000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23000 CPU: 92.4138, 0.00395082/step Wall: 92.4138, 0.00395082/step, 0.00043898 hours remaining, 109.390625 MB of memory in use. ENERGY: 23000 289.0895 885.1788 1765.6698 39.0946 -17.0222 -1230.8583 84.0185 0.0000 859.1228 2674.2935 94.8925 1815.1707 2685.4385 92.8759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 23000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 23000 WRITING COORDINATES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 23000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 23040 0 0 0 0 0 0 0 0 0 GPRESSURE: 23040 0 0 0 0 0 0 0 0 0 PRESSAVG: 23040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23040 CPU: 92.6092, 0.00488567/step Wall: 92.6092, 0.00488567/step, 0.000488567 hours remaining, 109.390625 MB of memory in use. ENERGY: 23040 291.5329 899.4520 1762.6504 42.1974 -16.6635 -1238.2717 90.2931 0.0000 838.5157 2669.7064 92.6164 1831.1907 2680.6858 92.5930 PRESSURE: 23080 0 0 0 0 0 0 0 0 0 GPRESSURE: 23080 0 0 0 0 0 0 0 0 0 PRESSAVG: 23080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23080 CPU: 92.7671, 0.00394788/step Wall: 92.7671, 0.00394785/step, 0.00035092 hours remaining, 109.390625 MB of memory in use. ENERGY: 23080 277.3097 890.2074 1780.6759 41.8524 -16.9845 -1218.5818 87.8014 0.0000 839.4074 2681.6880 92.7149 1842.2806 2691.4261 92.4205 PRESSURE: 23120 0 0 0 0 0 0 0 0 0 GPRESSURE: 23120 0 0 0 0 0 0 0 0 0 PRESSAVG: 23120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23120 CPU: 92.9251, 0.0039489/step Wall: 92.9251, 0.00394892/step, 0.000307138 hours remaining, 109.390625 MB of memory in use. ENERGY: 23120 286.1132 910.7414 1765.5073 40.6482 -16.6906 -1239.2426 90.0216 0.0000 844.3907 2681.4894 93.2653 1837.0987 2691.9377 92.9840 PRESSURE: 23160 0 0 0 0 0 0 0 0 0 GPRESSURE: 23160 0 0 0 0 0 0 0 0 0 PRESSAVG: 23160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23160 CPU: 93.083, 0.00394775/step Wall: 93.083, 0.00394775/step, 0.000263184 hours remaining, 109.390625 MB of memory in use. ENERGY: 23160 299.3469 897.5404 1779.1465 37.4446 -16.4423 -1243.1413 84.8661 0.0000 843.3817 2682.1427 93.1539 1838.7609 2692.4963 93.0862 PRESSURE: 23200 0 0 0 0 0 0 0 0 0 GPRESSURE: 23200 0 0 0 0 0 0 0 0 0 PRESSAVG: 23200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23200 0 0 0 0 0 0 0 0 0 TIMING: 23200 CPU: 93.2416, 0.0039657/step Wall: 93.2416, 0.0039657/step, 0.000220317 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23200 295.4760 912.6228 1767.7493 39.3145 -16.4680 -1243.8052 82.4439 0.0000 849.7840 2687.1173 93.8610 1837.3333 2697.2559 93.3222 PRESSURE: 23240 0 0 0 0 0 0 0 0 0 GPRESSURE: 23240 0 0 0 0 0 0 0 0 0 PRESSAVG: 23240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23240 0 0 0 0 0 0 0 0 0 TIMING: 23240 CPU: 93.3996, 0.00394843/step Wall: 93.3996, 0.00394843/step, 0.000175486 hours remaining, 109.390625 MB of memory in use. ENERGY: 23240 278.8013 915.6329 1757.3440 38.7669 -16.8262 -1212.5869 83.9560 0.0000 840.7380 2685.8261 92.8619 1845.0881 2695.2940 93.6050 PRESSURE: 23280 0 0 0 0 0 0 0 0 0 GPRESSURE: 23280 0 0 0 0 0 0 0 0 0 PRESSAVG: 23280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23280 0 0 0 0 0 0 0 0 0 TIMING: 23280 CPU: 93.5576, 0.00395032/step Wall: 93.5576, 0.00395032/step, 0.000131677 hours remaining, 109.390625 MB of memory in use. ENERGY: 23280 300.9436 882.5213 1773.9467 40.9524 -17.2151 -1235.8671 85.2733 0.0000 853.0905 2683.6456 94.2262 1830.5551 2694.6232 93.2470 PRESSURE: 23320 0 0 0 0 0 0 0 0 0 GPRESSURE: 23320 0 0 0 0 0 0 0 0 0 PRESSAVG: 23320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23320 0 0 0 0 0 0 0 0 0 TIMING: 23320 CPU: 93.7154, 0.0039466/step Wall: 93.7154, 0.00394658/step, 8.77017e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 23320 281.3524 894.0273 1773.5404 38.1108 -16.9699 -1217.8382 82.1850 0.0000 841.1796 2675.5873 92.9106 1834.4078 2685.6777 93.1683 PRESSURE: 23360 0 0 0 0 0 0 0 0 0 GPRESSURE: 23360 0 0 0 0 0 0 0 0 0 PRESSAVG: 23360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23360 0 0 0 0 0 0 0 0 0 TIMING: 23360 CPU: 93.8734, 0.00394793/step Wall: 93.8734, 0.00394795/step, 4.38661e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 23360 299.7006 901.3213 1764.5817 36.5196 -17.3911 -1238.4950 81.9135 0.0000 845.1774 2673.3280 93.3522 1828.1507 2683.8307 92.9935 PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 PRESSAVG: 23400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23400 0 0 0 0 0 0 0 0 0 TIMING: 23400 CPU: 94.031, 0.00394025/step Wall: 94.031, 0.00394025/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 23400 287.4215 889.6020 1761.3130 42.0366 -18.1325 -1218.8717 82.9062 0.0000 840.9298 2667.2048 92.8830 1826.2750 2677.0488 93.0100 TCL: Setting parameter langevintemp to 98 TCL: Running for 600 steps PRESSURE: 23400 0 0 0 0 0 0 0 0 0 GPRESSURE: 23400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 23400 287.4215 889.6020 1761.3130 42.0366 -18.1325 -1218.8717 82.9062 0.0000 840.9160 2667.1910 92.8815 1826.2750 2677.5587 92.8815 PRESSURE: 23440 0 0 0 0 0 0 0 0 0 GPRESSURE: 23440 0 0 0 0 0 0 0 0 0 PRESSAVG: 23440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23440 CPU: 94.1953, 0.00396582/step Wall: 94.1953, 0.00396582/step, 0.000616906 hours remaining, 109.390625 MB of memory in use. ENERGY: 23440 279.3904 915.5818 1759.1752 37.3850 -18.3568 -1222.5034 84.3770 0.0000 847.7334 2682.7825 93.6345 1835.0491 2694.0511 92.2137 PRESSURE: 23480 0 0 0 0 0 0 0 0 0 GPRESSURE: 23480 0 0 0 0 0 0 0 0 0 PRESSAVG: 23480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23480 CPU: 94.3533, 0.0039508/step Wall: 94.3533, 0.0039508/step, 0.000570671 hours remaining, 109.390625 MB of memory in use. ENERGY: 23480 293.4435 914.7184 1769.4247 36.7551 -17.1557 -1235.5080 82.6499 0.0000 845.8549 2690.1827 93.4270 1844.3278 2700.2677 93.3187 PRESSURE: 23520 0 0 0 0 0 0 0 0 0 GPRESSURE: 23520 0 0 0 0 0 0 0 0 0 PRESSAVG: 23520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23520 CPU: 94.5114, 0.00395255/step Wall: 94.5114, 0.00395255/step, 0.000527007 hours remaining, 109.390625 MB of memory in use. ENERGY: 23520 275.8359 898.7151 1771.7805 41.0484 -16.7479 -1207.7855 83.1133 0.0000 849.4492 2695.4089 93.8240 1845.9597 2704.9524 94.0086 PRESSURE: 23560 0 0 0 0 0 0 0 0 0 GPRESSURE: 23560 0 0 0 0 0 0 0 0 0 PRESSAVG: 23560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23560 CPU: 94.6694, 0.00395097/step Wall: 94.6694, 0.00395097/step, 0.000482897 hours remaining, 109.390625 MB of memory in use. ENERGY: 23560 293.5574 913.7311 1762.8742 43.5276 -17.6355 -1231.2498 80.6913 0.0000 854.6613 2700.1576 94.3997 1845.4963 2710.0240 94.2261 PRESSURE: 23600 0 0 0 0 0 0 0 0 0 GPRESSURE: 23600 0 0 0 0 0 0 0 0 0 PRESSAVG: 23600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23600 CPU: 94.8274, 0.00395015/step Wall: 94.8274, 0.00395015/step, 0.000438906 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 23600 296.7717 904.6525 1764.5058 41.3933 -18.3657 -1218.2491 79.1399 0.0000 856.4845 2706.3329 94.6011 1849.8484 2716.4502 94.5947 PRESSURE: 23640 0 0 0 0 0 0 0 0 0 GPRESSURE: 23640 0 0 0 0 0 0 0 0 0 PRESSAVG: 23640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23640 CPU: 94.9854, 0.0039502/step Wall: 94.9854, 0.0039502/step, 0.00039502 hours remaining, 109.390625 MB of memory in use. ENERGY: 23640 292.5084 919.4213 1758.6011 39.0392 -18.3027 -1223.2256 88.2445 0.0000 855.8412 2712.1274 94.5300 1856.2862 2722.8715 94.6749 PRESSURE: 23680 0 0 0 0 0 0 0 0 0 GPRESSURE: 23680 0 0 0 0 0 0 0 0 0 PRESSAVG: 23680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23680 CPU: 95.1443, 0.0039716/step Wall: 95.1443, 0.0039716/step, 0.000353031 hours remaining, 109.390625 MB of memory in use. ENERGY: 23680 285.7866 923.6265 1778.2691 36.0447 -17.7477 -1243.4839 88.8451 0.0000 865.5316 2716.8719 95.6004 1851.3403 2727.3133 95.0775 PRESSURE: 23720 0 0 0 0 0 0 0 0 0 GPRESSURE: 23720 0 0 0 0 0 0 0 0 0 PRESSAVG: 23720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23720 CPU: 95.3047, 0.00401035/step Wall: 95.3047, 0.00401035/step, 0.000311916 hours remaining, 109.390625 MB of memory in use. ENERGY: 23720 297.5694 929.0738 1769.4387 42.9328 -18.2923 -1232.9930 83.5893 0.0000 850.8744 2722.1931 93.9814 1871.3187 2731.6184 95.5142 PRESSURE: 23760 0 0 0 0 0 0 0 0 0 GPRESSURE: 23760 0 0 0 0 0 0 0 0 0 PRESSAVG: 23760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 23760 CPU: 95.4627, 0.00394825/step Wall: 95.4627, 0.00394825/step, 0.000263217 hours remaining, 109.390625 MB of memory in use. ENERGY: 23760 287.1346 925.4908 1764.1093 42.4657 -18.2399 -1213.8757 82.4755 0.0000 860.6576 2730.2179 95.0620 1869.5603 2740.4638 95.5476 PRESSURE: 23800 0 0 0 0 0 0 0 0 0 GPRESSURE: 23800 0 0 0 0 0 0 0 0 0 PRESSAVG: 23800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23800 0 0 0 0 0 0 0 0 0 TIMING: 23800 CPU: 95.6207, 0.00395032/step Wall: 95.6207, 0.00395032/step, 0.000219462 hours remaining, 109.390625 MB of memory in use. ENERGY: 23800 293.0931 919.6313 1774.6661 42.0436 -17.5454 -1235.2380 84.6062 0.0000 874.5185 2735.7754 96.5930 1861.2570 2746.0303 95.7782 PRESSURE: 23840 0 0 0 0 0 0 0 0 0 GPRESSURE: 23840 0 0 0 0 0 0 0 0 0 PRESSAVG: 23840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23840 0 0 0 0 0 0 0 0 0 TIMING: 23840 CPU: 95.7786, 0.00394875/step Wall: 95.7786, 0.00394875/step, 0.0001755 hours remaining, 109.390625 MB of memory in use. ENERGY: 23840 295.6066 915.3693 1778.4103 40.2652 -17.4571 -1224.0829 82.8312 0.0000 871.3922 2742.3348 96.2477 1870.9426 2752.2416 96.4315 PRESSURE: 23880 0 0 0 0 0 0 0 0 0 GPRESSURE: 23880 0 0 0 0 0 0 0 0 0 PRESSAVG: 23880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23880 0 0 0 0 0 0 0 0 0 TIMING: 23880 CPU: 95.9367, 0.00395313/step Wall: 95.9367, 0.00395313/step, 0.000131771 hours remaining, 109.390625 MB of memory in use. ENERGY: 23880 284.6500 913.5598 1761.1117 40.1473 -17.8804 -1196.6585 81.1171 0.0000 879.5656 2745.6126 97.1505 1866.0469 2755.4671 96.7522 PRESSURE: 23920 0 0 0 0 0 0 0 0 0 GPRESSURE: 23920 0 0 0 0 0 0 0 0 0 PRESSAVG: 23920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23920 0 0 0 0 0 0 0 0 0 TIMING: 23920 CPU: 96.0949, 0.00395308/step Wall: 96.0949, 0.00395308/step, 8.78461e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 23920 291.5800 937.2420 1772.9915 43.8742 -18.4135 -1224.6427 84.2502 0.0000 871.0222 2757.9039 96.2068 1886.8817 2766.8631 97.1587 PRESSURE: 23960 0 0 0 0 0 0 0 0 0 GPRESSURE: 23960 0 0 0 0 0 0 0 0 0 PRESSAVG: 23960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 23960 0 0 0 0 0 0 0 0 0 TIMING: 23960 CPU: 96.254, 0.00397765/step Wall: 96.254, 0.00397765/step, 4.41961e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 23960 290.1002 928.7301 1779.5687 41.2043 -17.5744 -1233.7756 90.8345 0.0000 881.9956 2761.0833 97.4189 1879.0877 2771.1352 97.0404 PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 PRESSAVG: 24000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24000 0 0 0 0 0 0 0 0 0 TIMING: 24000 CPU: 96.4119, 0.0039476/step Wall: 96.4119, 0.0039476/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 292.3575 908.3640 1768.5877 43.0863 -17.1256 -1215.2257 92.0234 0.0000 894.1910 2766.2586 98.7659 1872.0676 2777.6010 97.8100 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 24000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 24000 WRITING COORDINATES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 24000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 99 TCL: Running for 600 steps PRESSURE: 24000 0 0 0 0 0 0 0 0 0 GPRESSURE: 24000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24000 292.3575 908.3640 1768.5877 43.0863 -17.1256 -1215.2257 92.0234 0.0000 894.1768 2766.2443 98.7643 1872.0676 2777.2142 98.7643 PRESSURE: 24040 0 0 0 0 0 0 0 0 0 GPRESSURE: 24040 0 0 0 0 0 0 0 0 0 PRESSAVG: 24040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24040 CPU: 96.6672, 0.003971/step Wall: 96.6672, 0.00397102/step, 0.000617715 hours remaining, 109.390625 MB of memory in use. ENERGY: 24040 289.2447 937.7304 1758.5935 38.4288 -17.0932 -1219.4704 94.1458 0.0000 881.9344 2763.5139 97.4121 1881.5795 2773.6197 97.8079 PRESSURE: 24080 0 0 0 0 0 0 0 0 0 GPRESSURE: 24080 0 0 0 0 0 0 0 0 0 PRESSAVG: 24080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24080 CPU: 96.8252, 0.00395058/step Wall: 96.8252, 0.00395055/step, 0.000570635 hours remaining, 109.390625 MB of memory in use. ENERGY: 24080 295.7204 922.0399 1775.0375 38.5395 -17.5776 -1234.5786 89.0552 0.0000 900.4125 2768.6489 99.4531 1868.2364 2779.7132 98.0652 PRESSURE: 24120 0 0 0 0 0 0 0 0 0 GPRESSURE: 24120 0 0 0 0 0 0 0 0 0 PRESSAVG: 24120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24120 CPU: 96.9831, 0.00394785/step Wall: 96.9831, 0.00394788/step, 0.000526384 hours remaining, 109.390625 MB of memory in use. ENERGY: 24120 273.2633 926.9846 1769.9505 44.1894 -17.2616 -1199.0571 84.9625 0.0000 879.2742 2762.3059 97.1183 1883.0316 2772.8142 97.9309 PRESSURE: 24160 0 0 0 0 0 0 0 0 0 GPRESSURE: 24160 0 0 0 0 0 0 0 0 0 PRESSAVG: 24160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24160 CPU: 97.1412, 0.00395057/step Wall: 97.1412, 0.00395057/step, 0.000482848 hours remaining, 109.390625 MB of memory in use. ENERGY: 24160 299.2683 919.7555 1768.3590 41.4998 -17.5165 -1219.8231 85.6756 0.0000 876.3275 2753.5460 96.7928 1877.2185 2764.1686 95.9761 PRESSURE: 24200 0 0 0 0 0 0 0 0 0 GPRESSURE: 24200 0 0 0 0 0 0 0 0 0 PRESSAVG: 24200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24200 CPU: 97.3001, 0.00397398/step Wall: 97.3001, 0.00397398/step, 0.000441553 hours remaining, 109.390625 MB of memory in use. ENERGY: 24200 298.6306 923.0252 1777.7409 42.0989 -16.8295 -1224.9168 89.6060 0.0000 866.5679 2755.9232 95.7148 1889.3553 2766.5740 97.2148 PRESSURE: 24240 0 0 0 0 0 0 0 0 0 GPRESSURE: 24240 0 0 0 0 0 0 0 0 0 PRESSAVG: 24240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24240 CPU: 97.4582, 0.0039516/step Wall: 97.4582, 0.0039516/step, 0.00039516 hours remaining, 109.390625 MB of memory in use. ENERGY: 24240 293.6341 914.5111 1780.5576 41.2671 -17.0137 -1238.6918 89.4736 0.0000 888.5286 2752.2666 98.1405 1863.7380 2763.9063 96.6555 LDB: ============= START OF LOAD BALANCING ============== 99.9323 LDB: ============== END OF LOAD BALANCING =============== 99.9323 LDB: =============== DONE WITH MIGRATION ================ 99.9324 PRESSURE: 24280 0 0 0 0 0 0 0 0 0 GPRESSURE: 24280 0 0 0 0 0 0 0 0 0 PRESSAVG: 24280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24280 CPU: 97.6166, 0.00396/step Wall: 97.6166, 0.00395998/step, 0.000351998 hours remaining, 109.390625 MB of memory in use. ENERGY: 24280 287.1317 912.1420 1783.4466 44.0580 -17.4631 -1225.7079 88.8890 0.0000 875.6014 2748.0978 96.7126 1872.4963 2758.0885 97.3692 PRESSURE: 24320 0 0 0 0 0 0 0 0 0 GPRESSURE: 24320 0 0 0 0 0 0 0 0 0 PRESSAVG: 24320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24320 CPU: 97.7749, 0.0039581/step Wall: 97.7749, 0.00395812/step, 0.000307854 hours remaining, 109.390625 MB of memory in use. ENERGY: 24320 287.9049 926.4729 1766.2392 45.6056 -17.9434 -1217.4961 85.9609 0.0000 871.3486 2748.0925 96.2429 1876.7439 2757.6286 97.1122 LDB: ============= START OF LOAD BALANCING ============== 100.328 LDB: ============== END OF LOAD BALANCING =============== 100.328 LDB: =============== DONE WITH MIGRATION ================ 100.328 PRESSURE: 24360 0 0 0 0 0 0 0 0 0 GPRESSURE: 24360 0 0 0 0 0 0 0 0 0 PRESSAVG: 24360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24360 CPU: 97.9334, 0.003962/step Wall: 97.9334, 0.003962/step, 0.000264133 hours remaining, 109.390625 MB of memory in use. ENERGY: 24360 290.9764 920.5465 1772.3902 41.7948 -17.1305 -1212.6282 90.0783 0.0000 871.1691 2757.1966 96.2230 1886.0275 2766.0868 97.3168 PRESSURE: 24400 0 0 0 0 0 0 0 0 0 GPRESSURE: 24400 0 0 0 0 0 0 0 0 0 PRESSAVG: 24400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24400 0 0 0 0 0 0 0 0 0 TIMING: 24400 CPU: 98.0914, 0.00394937/step Wall: 98.0914, 0.00394937/step, 0.00021941 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24400 298.5941 932.9685 1761.4279 35.8102 -17.3633 -1208.6835 94.5023 0.0000 861.4710 2758.7272 95.1519 1897.2561 2769.8473 97.1469 PRESSURE: 24440 0 0 0 0 0 0 0 0 0 GPRESSURE: 24440 0 0 0 0 0 0 0 0 0 PRESSAVG: 24440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24440 0 0 0 0 0 0 0 0 0 TIMING: 24440 CPU: 98.2504, 0.0039763/step Wall: 98.2504, 0.0039763/step, 0.000176725 hours remaining, 109.390625 MB of memory in use. ENERGY: 24440 273.7758 921.6899 1777.5671 38.0370 -17.8265 -1218.0072 88.0010 0.0000 888.2088 2751.4460 98.1051 1863.2372 2762.2946 97.1039 PRESSURE: 24480 0 0 0 0 0 0 0 0 0 GPRESSURE: 24480 0 0 0 0 0 0 0 0 0 PRESSAVG: 24480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24480 0 0 0 0 0 0 0 0 0 TIMING: 24480 CPU: 98.4084, 0.00395027/step Wall: 98.4084, 0.00395027/step, 0.000131676 hours remaining, 109.390625 MB of memory in use. ENERGY: 24480 306.6669 920.0114 1770.2491 39.0917 -18.2126 -1238.1896 83.4043 0.0000 890.2772 2753.2984 98.3336 1863.0212 2763.7333 96.7998 PRESSURE: 24520 0 0 0 0 0 0 0 0 0 GPRESSURE: 24520 0 0 0 0 0 0 0 0 0 PRESSAVG: 24520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24520 0 0 0 0 0 0 0 0 0 TIMING: 24520 CPU: 98.5668, 0.00396025/step Wall: 98.5668, 0.00396025/step, 8.80056e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 24520 287.1854 925.5069 1764.6849 40.4651 -18.2799 -1213.8043 83.0122 0.0000 891.3745 2760.1449 98.4548 1868.7703 2770.7593 97.8452 PRESSURE: 24560 0 0 0 0 0 0 0 0 0 GPRESSURE: 24560 0 0 0 0 0 0 0 0 0 PRESSAVG: 24560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24560 0 0 0 0 0 0 0 0 0 TIMING: 24560 CPU: 98.7248, 0.00394877/step Wall: 98.7248, 0.00394877/step, 4.38752e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 24560 284.8101 928.3417 1775.0017 37.3668 -18.0859 -1218.9570 86.1076 0.0000 894.6950 2769.2799 98.8216 1874.5849 2779.3354 97.7550 PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 PRESSAVG: 24600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24600 0 0 0 0 0 0 0 0 0 TIMING: 24600 CPU: 98.8825, 0.00394278/step Wall: 98.8825, 0.00394278/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 24600 299.6880 944.8335 1774.8545 40.6702 -17.6865 -1221.8858 85.4811 0.0000 872.1110 2778.0660 96.3271 1905.9550 2788.1216 97.9124 TCL: Setting parameter langevintemp to 100 TCL: Running for 600 steps PRESSURE: 24600 0 0 0 0 0 0 0 0 0 GPRESSURE: 24600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 24600 299.6880 944.8335 1774.8545 40.6702 -17.6865 -1221.8858 85.4811 0.0000 872.0978 2778.0528 96.3256 1905.9550 2787.9002 96.3256 PRESSURE: 24640 0 0 0 0 0 0 0 0 0 GPRESSURE: 24640 0 0 0 0 0 0 0 0 0 PRESSAVG: 24640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24640 CPU: 99.046, 0.00394705/step Wall: 99.046, 0.00394705/step, 0.000613985 hours remaining, 109.390625 MB of memory in use. ENERGY: 24640 295.4059 927.4579 1786.2832 41.4731 -17.9553 -1234.6583 84.3638 0.0000 895.8640 2778.2343 98.9507 1882.3703 2787.9690 98.6801 PRESSURE: 24680 0 0 0 0 0 0 0 0 0 GPRESSURE: 24680 0 0 0 0 0 0 0 0 0 PRESSAVG: 24680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24680 CPU: 99.2051, 0.00397648/step Wall: 99.2051, 0.00397648/step, 0.00057438 hours remaining, 109.390625 MB of memory in use. ENERGY: 24680 288.3100 922.0582 1775.9343 43.2986 -18.4244 -1223.2371 81.7182 0.0000 903.7577 2773.4154 99.8226 1869.6577 2785.0737 98.0344 PRESSURE: 24720 0 0 0 0 0 0 0 0 0 GPRESSURE: 24720 0 0 0 0 0 0 0 0 0 PRESSAVG: 24720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24720 CPU: 99.3632, 0.00395263/step Wall: 99.3632, 0.00395263/step, 0.000527017 hours remaining, 109.390625 MB of memory in use. ENERGY: 24720 304.6817 917.6529 1765.2743 37.2623 -17.8332 -1208.5998 79.2757 0.0000 897.5542 2775.2681 99.1374 1877.7140 2786.4543 98.6553 PRESSURE: 24760 0 0 0 0 0 0 0 0 0 GPRESSURE: 24760 0 0 0 0 0 0 0 0 0 PRESSAVG: 24760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24760 CPU: 99.5213, 0.003953/step Wall: 99.5213, 0.003953/step, 0.000483144 hours remaining, 109.390625 MB of memory in use. ENERGY: 24760 279.0240 934.1498 1786.6191 41.2287 -17.4309 -1222.4214 81.4356 0.0000 886.6626 2769.2675 97.9344 1882.6049 2780.8124 97.8591 PRESSURE: 24800 0 0 0 0 0 0 0 0 0 GPRESSURE: 24800 0 0 0 0 0 0 0 0 0 PRESSAVG: 24800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24800 CPU: 99.6793, 0.00394862/step Wall: 99.6793, 0.00394862/step, 0.000438736 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 24800 289.6107 931.4928 1774.6182 45.2766 -18.4995 -1207.0000 86.7540 0.0000 878.2502 2780.5031 97.0052 1902.2529 2792.1377 97.7320 PRESSURE: 24840 0 0 0 0 0 0 0 0 0 GPRESSURE: 24840 0 0 0 0 0 0 0 0 0 PRESSAVG: 24840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24840 CPU: 99.8372, 0.0039484/step Wall: 99.8372, 0.0039484/step, 0.00039484 hours remaining, 109.390625 MB of memory in use. ENERGY: 24840 301.2011 937.8540 1769.2322 42.7176 -17.5153 -1229.4234 87.5002 0.0000 893.3497 2784.9161 98.6730 1891.5665 2795.3205 98.3937 PRESSURE: 24880 0 0 0 0 0 0 0 0 0 GPRESSURE: 24880 0 0 0 0 0 0 0 0 0 PRESSAVG: 24880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24880 CPU: 99.9952, 0.00394935/step Wall: 99.9952, 0.00394935/step, 0.000351053 hours remaining, 109.390625 MB of memory in use. ENERGY: 24880 295.3543 925.6691 1769.0225 41.3187 -17.5573 -1207.9679 83.6450 0.0000 895.5214 2785.0056 98.9128 1889.4843 2795.8758 98.3235 PRESSURE: 24920 0 0 0 0 0 0 0 0 0 GPRESSURE: 24920 0 0 0 0 0 0 0 0 0 PRESSAVG: 24920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24920 CPU: 100.153, 0.0039504/step Wall: 100.153, 0.0039504/step, 0.000307253 hours remaining, 109.390625 MB of memory in use. ENERGY: 24920 304.7854 939.2148 1781.5766 39.0146 -18.2897 -1217.5054 82.7665 0.0000 879.9867 2791.5497 97.1970 1911.5630 2802.2355 98.9320 PRESSURE: 24960 0 0 0 0 0 0 0 0 0 GPRESSURE: 24960 0 0 0 0 0 0 0 0 0 PRESSAVG: 24960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 24960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 24960 CPU: 100.312, 0.00397735/step Wall: 100.312, 0.00397735/step, 0.000265157 hours remaining, 109.390625 MB of memory in use. ENERGY: 24960 291.7690 946.6186 1780.0698 37.2637 -17.9601 -1235.0932 87.1646 0.0000 904.7891 2794.6214 99.9365 1889.8323 2805.8874 99.1517 PRESSURE: 25000 0 0 0 0 0 0 0 0 0 GPRESSURE: 25000 0 0 0 0 0 0 0 0 0 PRESSAVG: 25000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25000 0 0 0 0 0 0 0 0 0 TIMING: 25000 CPU: 100.47, 0.0039538/step Wall: 100.47, 0.0039538/step, 0.000219655 hours remaining, 109.390625 MB of memory in use. ENERGY: 25000 286.8485 945.4162 1778.0401 45.0185 -17.4656 -1220.5557 87.3878 0.0000 889.9692 2794.6590 98.2996 1904.6898 2804.9477 99.2012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 25040 0 0 0 0 0 0 0 0 0 GPRESSURE: 25040 0 0 0 0 0 0 0 0 0 PRESSAVG: 25040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25040 0 0 0 0 0 0 0 0 0 TIMING: 25040 CPU: 100.663, 0.0048043/step Wall: 100.663, 0.0048043/step, 0.000213525 hours remaining, 109.390625 MB of memory in use. ENERGY: 25040 289.2054 940.7227 1780.3278 43.5185 -17.2825 -1230.3428 84.3112 0.0000 903.5024 2793.9627 99.7944 1890.4603 2805.5112 99.4263 PRESSURE: 25080 0 0 0 0 0 0 0 0 0 GPRESSURE: 25080 0 0 0 0 0 0 0 0 0 PRESSAVG: 25080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25080 0 0 0 0 0 0 0 0 0 TIMING: 25080 CPU: 100.821, 0.00394998/step Wall: 100.821, 0.00394998/step, 0.000131666 hours remaining, 109.390625 MB of memory in use. ENERGY: 25080 286.7376 934.9506 1772.3426 43.0762 -17.3782 -1213.0579 83.3697 0.0000 908.4051 2798.4457 100.3359 1890.0406 2810.3834 99.0885 PRESSURE: 25120 0 0 0 0 0 0 0 0 0 GPRESSURE: 25120 0 0 0 0 0 0 0 0 0 PRESSAVG: 25120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25120 0 0 0 0 0 0 0 0 0 TIMING: 25120 CPU: 100.979, 0.00395015/step Wall: 100.979, 0.00395015/step, 8.77811e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 25120 287.5387 953.0416 1774.6220 37.0481 -17.6409 -1241.1983 85.3475 0.0000 915.1729 2793.9317 101.0834 1878.7587 2805.9027 99.3295 PRESSURE: 25160 0 0 0 0 0 0 0 0 0 GPRESSURE: 25160 0 0 0 0 0 0 0 0 0 PRESSAVG: 25160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25160 0 0 0 0 0 0 0 0 0 TIMING: 25160 CPU: 101.137, 0.00395157/step Wall: 101.137, 0.00395157/step, 4.39064e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 25160 299.2929 942.1871 1785.0092 44.6844 -17.1480 -1240.7529 81.8176 0.0000 890.6237 2785.7139 98.3719 1895.0902 2797.0262 98.7312 PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 PRESSAVG: 25200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25200 0 0 0 0 0 0 0 0 0 TIMING: 25200 CPU: 101.295, 0.00397078/step Wall: 101.295, 0.00397078/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25200 292.3169 939.4934 1769.7134 40.9511 -16.7764 -1224.1773 85.7261 0.0000 890.8258 2778.0730 98.3942 1887.2472 2789.3166 98.5273 TCL: Setting parameter langevintemp to 101 TCL: Running for 600 steps PRESSURE: 25200 0 0 0 0 0 0 0 0 0 GPRESSURE: 25200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25200 292.3169 939.4934 1769.7134 40.9511 -16.7764 -1224.1773 85.7261 0.0000 890.8121 2778.0593 98.3927 1887.2472 2790.0067 98.3927 PRESSURE: 25240 0 0 0 0 0 0 0 0 0 GPRESSURE: 25240 0 0 0 0 0 0 0 0 0 PRESSAVG: 25240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25240 CPU: 101.459, 0.00394937/step Wall: 101.459, 0.00394937/step, 0.000614347 hours remaining, 109.390625 MB of memory in use. ENERGY: 25240 289.1366 929.5556 1769.0660 45.3959 -17.6304 -1232.2611 87.0454 0.0000 905.8228 2776.1308 100.0507 1870.3080 2788.0845 98.4053 PRESSURE: 25280 0 0 0 0 0 0 0 0 0 GPRESSURE: 25280 0 0 0 0 0 0 0 0 0 PRESSAVG: 25280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25280 CPU: 101.617, 0.00395175/step Wall: 101.617, 0.00395175/step, 0.000570809 hours remaining, 109.390625 MB of memory in use. ENERGY: 25280 292.5639 922.4061 1769.5164 40.2665 -17.2349 -1213.5444 82.3069 0.0000 896.2986 2772.5791 98.9987 1876.2805 2783.7456 98.1956 PRESSURE: 25320 0 0 0 0 0 0 0 0 0 GPRESSURE: 25320 0 0 0 0 0 0 0 0 0 PRESSAVG: 25320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25320 CPU: 101.775, 0.00394887/step Wall: 101.775, 0.00394887/step, 0.000526516 hours remaining, 109.390625 MB of memory in use. ENERGY: 25320 295.1163 952.0282 1769.5515 35.7182 -17.5271 -1228.7540 85.0790 0.0000 887.9472 2779.1591 98.0762 1891.2119 2788.4968 98.1986 PRESSURE: 25360 0 0 0 0 0 0 0 0 0 GPRESSURE: 25360 0 0 0 0 0 0 0 0 0 PRESSAVG: 25360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25360 CPU: 101.933, 0.00395305/step Wall: 101.933, 0.00395305/step, 0.000483151 hours remaining, 109.390625 MB of memory in use. ENERGY: 25360 301.6428 915.6724 1783.7954 37.9881 -17.6117 -1231.0086 87.3743 0.0000 891.4172 2769.2700 98.4595 1877.8528 2780.3327 98.2209 PRESSURE: 25400 0 0 0 0 0 0 0 0 0 GPRESSURE: 25400 0 0 0 0 0 0 0 0 0 PRESSAVG: 25400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25400 CPU: 102.091, 0.00394975/step Wall: 102.091, 0.00394975/step, 0.000438861 hours remaining, 109.390625 MB of memory in use. ENERGY: 25400 290.7977 911.9679 1780.5417 41.8505 -17.1340 -1212.4135 79.3847 0.0000 898.0516 2773.0467 99.1923 1874.9952 2783.4635 98.4746 PRESSURE: 25440 0 0 0 0 0 0 0 0 0 GPRESSURE: 25440 0 0 0 0 0 0 0 0 0 PRESSAVG: 25440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25440 CPU: 102.25, 0.0039773/step Wall: 102.25, 0.00397727/step, 0.000397727 hours remaining, 109.390625 MB of memory in use. ENERGY: 25440 294.9774 940.9413 1777.9525 39.1819 -17.1603 -1224.0789 80.0576 0.0000 888.5409 2780.4124 98.1418 1891.8714 2791.8200 98.0386 PRESSURE: 25480 0 0 0 0 0 0 0 0 0 GPRESSURE: 25480 0 0 0 0 0 0 0 0 0 PRESSAVG: 25480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25480 CPU: 102.408, 0.00395057/step Wall: 102.408, 0.0039506/step, 0.000351164 hours remaining, 109.390625 MB of memory in use. ENERGY: 25480 299.3827 934.2481 1772.8523 34.7464 -17.3428 -1213.4395 75.9543 0.0000 888.7442 2775.1457 98.1643 1886.4015 2786.6019 98.3155 PRESSURE: 25520 0 0 0 0 0 0 0 0 0 GPRESSURE: 25520 0 0 0 0 0 0 0 0 0 PRESSAVG: 25520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25520 CPU: 102.567, 0.00395813/step Wall: 102.567, 0.00395813/step, 0.000307855 hours remaining, 109.390625 MB of memory in use. ENERGY: 25520 295.9254 895.9497 1771.0413 41.0850 -16.6022 -1195.7679 77.7835 0.0000 906.3188 2775.7337 100.1054 1869.4148 2787.3251 98.7306 PRESSURE: 25560 0 0 0 0 0 0 0 0 0 GPRESSURE: 25560 0 0 0 0 0 0 0 0 0 PRESSAVG: 25560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25560 CPU: 102.725, 0.00395365/step Wall: 102.725, 0.00395365/step, 0.000263577 hours remaining, 109.390625 MB of memory in use. ENERGY: 25560 290.1777 918.4746 1780.5557 42.5797 -17.1275 -1217.3841 86.8489 0.0000 891.4657 2775.5906 98.4649 1884.1249 2786.6708 97.5564 PRESSURE: 25600 0 0 0 0 0 0 0 0 0 GPRESSURE: 25600 0 0 0 0 0 0 0 0 0 PRESSAVG: 25600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25600 0 0 0 0 0 0 0 0 0 TIMING: 25600 CPU: 102.883, 0.00394813/step Wall: 102.883, 0.00394813/step, 0.00021934 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 25600 288.0426 934.6745 1771.9454 39.3771 -18.0957 -1219.1328 85.8682 0.0000 894.6552 2777.3345 98.8172 1882.6793 2789.3552 97.9603 PRESSURE: 25640 0 0 0 0 0 0 0 0 0 GPRESSURE: 25640 0 0 0 0 0 0 0 0 0 PRESSAVG: 25640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25640 0 0 0 0 0 0 0 0 0 TIMING: 25640 CPU: 103.041, 0.00394907/step Wall: 103.041, 0.00394907/step, 0.000175514 hours remaining, 109.390625 MB of memory in use. ENERGY: 25640 292.0128 924.7747 1772.0390 39.6253 -17.1464 -1203.4854 85.7540 0.0000 881.3877 2774.9618 97.3517 1893.5740 2785.3903 97.8608 PRESSURE: 25680 0 0 0 0 0 0 0 0 0 GPRESSURE: 25680 0 0 0 0 0 0 0 0 0 PRESSAVG: 25680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25680 0 0 0 0 0 0 0 0 0 TIMING: 25680 CPU: 103.2, 0.00398543/step Wall: 103.2, 0.00398543/step, 0.000132848 hours remaining, 109.390625 MB of memory in use. ENERGY: 25680 302.4989 927.3229 1767.0827 41.0867 -17.0890 -1217.7645 86.8556 0.0000 889.0021 2778.9953 98.1928 1889.9933 2788.9843 98.2276 PRESSURE: 25720 0 0 0 0 0 0 0 0 0 GPRESSURE: 25720 0 0 0 0 0 0 0 0 0 PRESSAVG: 25720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25720 0 0 0 0 0 0 0 0 0 TIMING: 25720 CPU: 103.358, 0.00395477/step Wall: 103.358, 0.00395477/step, 8.78839e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 25720 292.0181 924.4476 1770.8112 37.7737 -16.4816 -1210.1900 86.0125 0.0000 893.7594 2778.1509 98.7182 1884.3915 2788.9298 98.0085 PRESSURE: 25760 0 0 0 0 0 0 0 0 0 GPRESSURE: 25760 0 0 0 0 0 0 0 0 0 PRESSAVG: 25760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25760 0 0 0 0 0 0 0 0 0 TIMING: 25760 CPU: 103.516, 0.00394937/step Wall: 103.516, 0.00394937/step, 4.38819e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 25760 298.5050 937.2799 1765.2767 35.3582 -17.5346 -1206.6708 78.5651 0.0000 886.0649 2776.8446 97.8683 1890.7797 2787.3976 98.5167 PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 PRESSAVG: 25800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25800 0 0 0 0 0 0 0 0 0 TIMING: 25800 CPU: 103.674, 0.00394257/step Wall: 103.674, 0.00394255/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 25800 301.1896 931.6280 1771.7402 41.4968 -17.2391 -1204.8534 82.5668 0.0000 871.8409 2778.3697 96.2973 1906.5288 2788.5536 98.4177 TCL: Setting parameter langevintemp to 102 TCL: Running for 600 steps PRESSURE: 25800 0 0 0 0 0 0 0 0 0 GPRESSURE: 25800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 25800 301.1896 931.6280 1771.7402 41.4968 -17.2391 -1204.8534 82.5668 0.0000 871.8269 2778.3556 96.2957 1906.5288 2788.1410 96.2957 PRESSURE: 25840 0 0 0 0 0 0 0 0 0 GPRESSURE: 25840 0 0 0 0 0 0 0 0 0 PRESSAVG: 25840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25840 CPU: 103.838, 0.00394762/step Wall: 103.838, 0.00394762/step, 0.000614074 hours remaining, 109.390625 MB of memory in use. ENERGY: 25840 308.6293 934.1284 1769.5342 39.4382 -16.9765 -1232.9263 85.1248 0.0000 886.9653 2773.9176 97.9678 1886.9523 2782.8284 98.2129 PRESSURE: 25880 0 0 0 0 0 0 0 0 0 GPRESSURE: 25880 0 0 0 0 0 0 0 0 0 PRESSAVG: 25880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25880 CPU: 103.996, 0.00394865/step Wall: 103.996, 0.00394865/step, 0.000570361 hours remaining, 109.390625 MB of memory in use. ENERGY: 25880 292.0078 938.7019 1772.0731 40.7662 -16.9474 -1219.7380 86.9883 0.0000 885.2846 2779.1364 97.7822 1893.8518 2789.4898 98.4568 PRESSURE: 25920 0 0 0 0 0 0 0 0 0 GPRESSURE: 25920 0 0 0 0 0 0 0 0 0 PRESSAVG: 25920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25920 CPU: 104.154, 0.00395005/step Wall: 104.154, 0.00395005/step, 0.000526673 hours remaining, 109.390625 MB of memory in use. ENERGY: 25920 308.9740 944.4039 1768.9212 37.0415 -17.3593 -1235.3066 84.4302 0.0000 891.2740 2782.3789 98.4437 1891.1049 2793.4639 98.4367 PRESSURE: 25960 0 0 0 0 0 0 0 0 0 GPRESSURE: 25960 0 0 0 0 0 0 0 0 0 PRESSAVG: 25960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 25960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 25960 CPU: 104.313, 0.0039738/step Wall: 104.313, 0.0039738/step, 0.000485687 hours remaining, 109.390625 MB of memory in use. ENERGY: 25960 304.0607 910.0776 1766.9218 38.1930 -16.9243 -1208.6747 80.1070 0.0000 905.8308 2779.5917 100.0515 1873.7609 2791.1692 98.9187 PRESSURE: 26000 0 0 0 0 0 0 0 0 0 GPRESSURE: 26000 0 0 0 0 0 0 0 0 0 PRESSAVG: 26000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26000 CPU: 104.471, 0.00395323/step Wall: 104.471, 0.00395323/step, 0.000439248 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26000 297.1699 943.9686 1784.5250 40.8254 -17.2869 -1245.6512 80.0942 0.0000 912.8797 2796.5246 100.8301 1883.6450 2807.4174 99.2033 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 26000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 26000 WRITING COORDINATES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 26000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 26040 0 0 0 0 0 0 0 0 0 GPRESSURE: 26040 0 0 0 0 0 0 0 0 0 PRESSAVG: 26040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26040 CPU: 104.669, 0.00496267/step Wall: 104.669, 0.00496267/step, 0.000496267 hours remaining, 109.390625 MB of memory in use. ENERGY: 26040 300.7970 934.6786 1768.9544 44.5239 -17.7634 -1207.8176 85.2705 0.0000 890.0351 2798.6785 98.3069 1908.6434 2808.9601 99.3769 PRESSURE: 26080 0 0 0 0 0 0 0 0 0 GPRESSURE: 26080 0 0 0 0 0 0 0 0 0 PRESSAVG: 26080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26080 CPU: 104.827, 0.00394925/step Wall: 104.827, 0.00394925/step, 0.000351044 hours remaining, 109.390625 MB of memory in use. ENERGY: 26080 296.0333 922.4282 1782.1944 37.9684 -16.9699 -1209.8313 89.9501 0.0000 893.8573 2795.6305 98.7290 1901.7732 2807.0671 98.9686 PRESSURE: 26120 0 0 0 0 0 0 0 0 0 GPRESSURE: 26120 0 0 0 0 0 0 0 0 0 PRESSAVG: 26120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26120 CPU: 104.985, 0.00395085/step Wall: 104.985, 0.00395085/step, 0.000307289 hours remaining, 109.390625 MB of memory in use. ENERGY: 26120 298.8121 921.0231 1777.2488 43.2137 -16.9399 -1210.3262 89.0257 0.0000 889.6411 2791.6984 98.2633 1902.0573 2802.5226 99.3097 PRESSURE: 26160 0 0 0 0 0 0 0 0 0 GPRESSURE: 26160 0 0 0 0 0 0 0 0 0 PRESSAVG: 26160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26160 CPU: 105.143, 0.0039487/step Wall: 105.143, 0.0039487/step, 0.000263247 hours remaining, 109.390625 MB of memory in use. ENERGY: 26160 313.8591 917.1026 1763.7314 38.2247 -17.8410 -1221.9431 91.0267 0.0000 905.0987 2789.2590 99.9707 1884.1603 2800.9328 99.1629 PRESSURE: 26200 0 0 0 0 0 0 0 0 0 GPRESSURE: 26200 0 0 0 0 0 0 0 0 0 PRESSAVG: 26200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26200 0 0 0 0 0 0 0 0 0 TIMING: 26200 CPU: 105.302, 0.00397925/step Wall: 105.302, 0.00397925/step, 0.000221069 hours remaining, 109.390625 MB of memory in use. ENERGY: 26200 298.4351 912.8501 1781.9958 44.5847 -17.3339 -1223.4500 94.0031 0.0000 905.3609 2796.4458 99.9996 1891.0849 2808.2097 99.2489 PRESSURE: 26240 0 0 0 0 0 0 0 0 0 GPRESSURE: 26240 0 0 0 0 0 0 0 0 0 PRESSAVG: 26240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26240 0 0 0 0 0 0 0 0 0 TIMING: 26240 CPU: 105.46, 0.00395088/step Wall: 105.46, 0.00395088/step, 0.000175594 hours remaining, 109.390625 MB of memory in use. ENERGY: 26240 308.4710 921.5815 1779.9815 44.6607 -16.4787 -1247.3376 95.0636 0.0000 911.3836 2797.3257 100.6649 1885.9421 2808.7163 99.4721 PRESSURE: 26280 0 0 0 0 0 0 0 0 0 GPRESSURE: 26280 0 0 0 0 0 0 0 0 0 PRESSAVG: 26280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26280 0 0 0 0 0 0 0 0 0 TIMING: 26280 CPU: 105.618, 0.00395157/step Wall: 105.618, 0.00395157/step, 0.000131719 hours remaining, 109.390625 MB of memory in use. ENERGY: 26280 292.8420 918.1047 1778.9451 37.0957 -17.1398 -1215.3777 88.9104 0.0000 911.4216 2794.8019 100.6691 1883.3803 2806.8048 98.8457 PRESSURE: 26320 0 0 0 0 0 0 0 0 0 GPRESSURE: 26320 0 0 0 0 0 0 0 0 0 PRESSAVG: 26320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26320 0 0 0 0 0 0 0 0 0 TIMING: 26320 CPU: 105.776, 0.0039519/step Wall: 105.776, 0.00395188/step, 8.78195e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 26320 305.9513 948.2169 1783.4921 40.0240 -17.6640 -1236.7532 82.9951 0.0000 891.9499 2798.2120 98.5183 1906.2622 2809.4415 99.1124 PRESSURE: 26360 0 0 0 0 0 0 0 0 0 GPRESSURE: 26360 0 0 0 0 0 0 0 0 0 PRESSAVG: 26360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26360 0 0 0 0 0 0 0 0 0 TIMING: 26360 CPU: 105.934, 0.00395045/step Wall: 105.934, 0.00395048/step, 4.38942e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 26360 305.6105 922.2932 1772.9233 38.8756 -18.3794 -1211.8418 80.2686 0.0000 910.2947 2800.0446 100.5446 1889.7500 2810.8449 99.5100 PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 PRESSAVG: 26400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26400 0 0 0 0 0 0 0 0 0 TIMING: 26400 CPU: 106.092, 0.00394172/step Wall: 106.092, 0.00394172/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26400 286.2619 954.8004 1759.5138 39.6167 -17.9829 -1197.4157 82.6336 0.0000 901.5326 2808.9603 99.5768 1907.4277 2819.4458 100.1115 TCL: Setting parameter langevintemp to 103 TCL: Running for 600 steps PRESSURE: 26400 0 0 0 0 0 0 0 0 0 GPRESSURE: 26400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26400 286.2619 954.8004 1759.5138 39.6167 -17.9829 -1197.4157 82.6336 0.0000 901.5185 2808.9463 99.5752 1907.4277 2819.7807 99.5752 PRESSURE: 26440 0 0 0 0 0 0 0 0 0 GPRESSURE: 26440 0 0 0 0 0 0 0 0 0 PRESSAVG: 26440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26440 CPU: 106.257, 0.00397633/step Wall: 106.257, 0.00397633/step, 0.00061854 hours remaining, 109.390625 MB of memory in use. ENERGY: 26440 305.8736 939.9111 1780.7709 46.6054 -17.7931 -1218.4883 89.2835 0.0000 883.6277 2809.7908 97.5991 1926.1631 2821.0435 99.4658 PRESSURE: 26480 0 0 0 0 0 0 0 0 0 GPRESSURE: 26480 0 0 0 0 0 0 0 0 0 PRESSAVG: 26480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26480 CPU: 106.415, 0.00395038/step Wall: 106.415, 0.00395035/step, 0.000570606 hours remaining, 109.390625 MB of memory in use. ENERGY: 26480 294.0516 949.9834 1774.6413 41.8788 -17.8060 -1237.2893 90.5347 0.0000 913.1542 2809.1487 100.8604 1895.9944 2820.9660 100.1765 PRESSURE: 26520 0 0 0 0 0 0 0 0 0 GPRESSURE: 26520 0 0 0 0 0 0 0 0 0 PRESSAVG: 26520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26520 CPU: 106.573, 0.0039546/step Wall: 106.573, 0.00395463/step, 0.000527283 hours remaining, 109.390625 MB of memory in use. ENERGY: 26520 309.0502 932.5307 1776.4000 40.6815 -18.1597 -1223.4245 88.4517 0.0000 897.7645 2803.2945 99.1606 1905.5299 2814.2524 99.9756 PRESSURE: 26560 0 0 0 0 0 0 0 0 0 GPRESSURE: 26560 0 0 0 0 0 0 0 0 0 PRESSAVG: 26560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26560 CPU: 106.731, 0.00394937/step Wall: 106.731, 0.00394937/step, 0.000482701 hours remaining, 109.390625 MB of memory in use. ENERGY: 26560 317.0830 925.9576 1779.2281 42.4384 -18.3234 -1231.3783 85.0665 0.0000 907.0557 2807.1276 100.1868 1900.0719 2819.1357 100.1235 PRESSURE: 26600 0 0 0 0 0 0 0 0 0 GPRESSURE: 26600 0 0 0 0 0 0 0 0 0 PRESSAVG: 26600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26600 CPU: 106.889, 0.00395007/step Wall: 106.889, 0.00395007/step, 0.000438897 hours remaining, 109.390625 MB of memory in use. ENERGY: 26600 290.5252 960.2463 1784.5936 46.7600 -17.7822 -1238.9457 86.3274 0.0000 903.6028 2815.3273 99.8054 1911.7245 2826.6726 100.1945 PRESSURE: 26640 0 0 0 0 0 0 0 0 0 GPRESSURE: 26640 0 0 0 0 0 0 0 0 0 PRESSAVG: 26640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26640 CPU: 107.047, 0.00394785/step Wall: 107.047, 0.00394785/step, 0.000394785 hours remaining, 109.390625 MB of memory in use. ENERGY: 26640 315.3444 935.4951 1771.8284 46.8980 -17.6966 -1220.6161 83.2632 0.0000 911.2755 2825.7918 100.6529 1914.5163 2836.7406 100.9618 PRESSURE: 26680 0 0 0 0 0 0 0 0 0 GPRESSURE: 26680 0 0 0 0 0 0 0 0 0 PRESSAVG: 26680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26680 CPU: 107.206, 0.00397907/step Wall: 107.206, 0.00397907/step, 0.000353696 hours remaining, 109.390625 MB of memory in use. ENERGY: 26680 302.5878 948.7638 1764.7480 43.3572 -17.7055 -1220.2661 79.3283 0.0000 921.7252 2822.5388 101.8071 1900.8135 2834.7354 100.3083 PRESSURE: 26720 0 0 0 0 0 0 0 0 0 GPRESSURE: 26720 0 0 0 0 0 0 0 0 0 PRESSAVG: 26720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26720 CPU: 107.364, 0.0039466/step Wall: 107.364, 0.0039466/step, 0.000306957 hours remaining, 109.390625 MB of memory in use. ENERGY: 26720 302.9433 950.7063 1783.0260 44.2495 -18.2934 -1218.5248 78.4213 0.0000 906.3428 2828.8711 100.1081 1922.5283 2839.7281 101.3469 PRESSURE: 26760 0 0 0 0 0 0 0 0 0 GPRESSURE: 26760 0 0 0 0 0 0 0 0 0 PRESSAVG: 26760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 26760 CPU: 107.522, 0.0039495/step Wall: 107.522, 0.0039495/step, 0.0002633 hours remaining, 109.390625 MB of memory in use. ENERGY: 26760 303.1733 955.2517 1777.3771 41.6660 -18.1498 -1223.6853 79.8020 0.0000 908.4186 2823.8537 100.3374 1915.4350 2835.1271 101.3760 PRESSURE: 26800 0 0 0 0 0 0 0 0 0 GPRESSURE: 26800 0 0 0 0 0 0 0 0 0 PRESSAVG: 26800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26800 0 0 0 0 0 0 0 0 0 TIMING: 26800 CPU: 107.68, 0.00395025/step Wall: 107.68, 0.00395025/step, 0.000219458 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 26800 305.8763 938.4355 1779.6916 45.3465 -17.8709 -1227.1582 85.6753 0.0000 900.8211 2810.8171 99.4982 1909.9960 2821.8843 100.5671 PRESSURE: 26840 0 0 0 0 0 0 0 0 0 GPRESSURE: 26840 0 0 0 0 0 0 0 0 0 PRESSAVG: 26840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26840 0 0 0 0 0 0 0 0 0 TIMING: 26840 CPU: 107.838, 0.00394798/step Wall: 107.838, 0.00394798/step, 0.000175466 hours remaining, 109.390625 MB of memory in use. ENERGY: 26840 287.6017 938.6081 1777.5800 39.1883 -18.0086 -1227.6422 83.7605 0.0000 930.1098 2811.1977 102.7332 1881.0878 2823.2092 100.7153 PRESSURE: 26880 0 0 0 0 0 0 0 0 0 GPRESSURE: 26880 0 0 0 0 0 0 0 0 0 PRESSAVG: 26880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26880 0 0 0 0 0 0 0 0 0 TIMING: 26880 CPU: 107.996, 0.00394728/step Wall: 107.996, 0.00394728/step, 0.000131576 hours remaining, 109.390625 MB of memory in use. ENERGY: 26880 321.7563 946.1265 1785.5289 38.4259 -18.1591 -1236.0727 82.0326 0.0000 899.5286 2819.1671 99.3554 1919.6385 2831.2035 100.1677 PRESSURE: 26920 0 0 0 0 0 0 0 0 0 GPRESSURE: 26920 0 0 0 0 0 0 0 0 0 PRESSAVG: 26920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26920 0 0 0 0 0 0 0 0 0 TIMING: 26920 CPU: 108.154, 0.00394862/step Wall: 108.154, 0.00394862/step, 8.77472e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 26920 294.6142 955.9280 1780.4057 35.3695 -18.1761 -1208.8091 81.9842 0.0000 900.6990 2822.0154 99.4847 1921.3163 2833.0695 100.6633 PRESSURE: 26960 0 0 0 0 0 0 0 0 0 GPRESSURE: 26960 0 0 0 0 0 0 0 0 0 PRESSAVG: 26960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 26960 0 0 0 0 0 0 0 0 0 TIMING: 26960 CPU: 108.313, 0.00398242/step Wall: 108.313, 0.00398242/step, 4.42492e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 26960 313.4668 920.6834 1778.2072 42.6706 -18.0216 -1230.9338 86.2508 0.0000 917.6742 2809.9976 101.3597 1892.3235 2822.3318 100.4459 PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 PRESSAVG: 27000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27000 0 0 0 0 0 0 0 0 0 TIMING: 27000 CPU: 108.471, 0.00394832/step Wall: 108.471, 0.00394832/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 27000 303.7376 946.5351 1768.2520 49.1682 -18.0975 -1225.2157 87.1687 0.0000 906.4842 2818.0326 100.1237 1911.5485 2828.8125 100.4297 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 27000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 27000 WRITING COORDINATES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 27000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 104 TCL: Running for 600 steps PRESSURE: 27000 0 0 0 0 0 0 0 0 0 GPRESSURE: 27000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 27000 303.7376 946.5351 1768.2520 49.1682 -18.0975 -1225.2157 87.1687 0.0000 906.4698 2818.0182 100.1221 1911.5485 2829.0317 100.1221 PRESSURE: 27040 0 0 0 0 0 0 0 0 0 GPRESSURE: 27040 0 0 0 0 0 0 0 0 0 PRESSAVG: 27040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27040 CPU: 108.676, 0.00396125/step Wall: 108.676, 0.00396125/step, 0.000616194 hours remaining, 109.390625 MB of memory in use. ENERGY: 27040 296.7934 943.0478 1766.8952 38.3767 -17.6239 -1223.4706 87.5691 0.0000 930.4956 2822.0833 102.7758 1891.5877 2833.5597 101.4477 PRESSURE: 27080 0 0 0 0 0 0 0 0 0 GPRESSURE: 27080 0 0 0 0 0 0 0 0 0 PRESSAVG: 27080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27080 CPU: 108.834, 0.00395098/step Wall: 108.834, 0.00395098/step, 0.000570697 hours remaining, 109.390625 MB of memory in use. ENERGY: 27080 307.1855 946.1369 1773.3390 39.2408 -18.0001 -1220.1464 89.5433 0.0000 903.3613 2820.6603 99.7788 1917.2990 2831.9643 101.1144 PRESSURE: 27120 0 0 0 0 0 0 0 0 0 GPRESSURE: 27120 0 0 0 0 0 0 0 0 0 PRESSAVG: 27120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27120 CPU: 108.992, 0.0039506/step Wall: 108.992, 0.0039506/step, 0.000526747 hours remaining, 109.390625 MB of memory in use. ENERGY: 27120 307.2609 929.0253 1782.0499 35.9264 -17.0237 -1210.4074 86.6932 0.0000 913.7414 2827.2659 100.9253 1913.5245 2838.7146 100.3787 PRESSURE: 27160 0 0 0 0 0 0 0 0 0 GPRESSURE: 27160 0 0 0 0 0 0 0 0 0 PRESSAVG: 27160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27160 CPU: 109.15, 0.0039492/step Wall: 109.15, 0.0039492/step, 0.000482679 hours remaining, 109.390625 MB of memory in use. ENERGY: 27160 304.4277 940.6264 1772.8706 40.9193 -17.4320 -1207.9183 81.5972 0.0000 911.7837 2826.8745 100.7090 1915.0909 2838.4529 100.5544 PRESSURE: 27200 0 0 0 0 0 0 0 0 0 GPRESSURE: 27200 0 0 0 0 0 0 0 0 0 PRESSAVG: 27200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27200 CPU: 109.309, 0.00397915/step Wall: 109.309, 0.00397915/step, 0.000442128 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27200 311.4864 945.4999 1768.3557 48.2217 -17.6277 -1219.2329 80.4452 0.0000 913.6564 2830.8047 100.9159 1917.1483 2841.9088 100.7412 PRESSURE: 27240 0 0 0 0 0 0 0 0 0 GPRESSURE: 27240 0 0 0 0 0 0 0 0 0 PRESSAVG: 27240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27240 CPU: 109.467, 0.00395005/step Wall: 109.467, 0.00395005/step, 0.000395005 hours remaining, 109.390625 MB of memory in use. ENERGY: 27240 294.2986 975.3042 1775.7137 41.4867 -17.9926 -1233.9489 86.5143 0.0000 907.6463 2829.0220 100.2521 1921.3758 2840.9565 101.2102 PRESSURE: 27280 0 0 0 0 0 0 0 0 0 GPRESSURE: 27280 0 0 0 0 0 0 0 0 0 PRESSAVG: 27280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27280 CPU: 109.625, 0.00395223/step Wall: 109.625, 0.00395223/step, 0.000351309 hours remaining, 109.390625 MB of memory in use. ENERGY: 27280 294.3909 949.0408 1791.4913 39.3867 -18.2158 -1225.2853 87.3136 0.0000 909.0011 2827.1232 100.4017 1918.1221 2838.7464 101.1211 PRESSURE: 27320 0 0 0 0 0 0 0 0 0 GPRESSURE: 27320 0 0 0 0 0 0 0 0 0 PRESSAVG: 27320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27320 CPU: 109.783, 0.00394912/step Wall: 109.783, 0.00394912/step, 0.000307154 hours remaining, 109.390625 MB of memory in use. ENERGY: 27320 309.8953 941.0262 1774.2779 40.8753 -17.8230 -1234.9210 89.2523 0.0000 931.1400 2833.7232 102.8470 1902.5831 2844.8557 101.7825 PRESSURE: 27360 0 0 0 0 0 0 0 0 0 GPRESSURE: 27360 0 0 0 0 0 0 0 0 0 PRESSAVG: 27360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27360 CPU: 109.941, 0.0039491/step Wall: 109.941, 0.0039491/step, 0.000263273 hours remaining, 109.390625 MB of memory in use. ENERGY: 27360 305.6641 935.3416 1769.7048 41.5625 -17.7359 -1216.2365 82.9369 0.0000 923.4421 2824.6795 101.9968 1901.2374 2836.9613 102.0273 PRESSURE: 27400 0 0 0 0 0 0 0 0 0 GPRESSURE: 27400 0 0 0 0 0 0 0 0 0 PRESSAVG: 27400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27400 0 0 0 0 0 0 0 0 0 TIMING: 27400 CPU: 110.099, 0.00395038/step Wall: 110.099, 0.00395038/step, 0.000219465 hours remaining, 109.390625 MB of memory in use. ENERGY: 27400 303.2837 966.8721 1770.6426 43.8940 -17.4426 -1230.6400 85.0460 0.0000 906.2039 2827.8596 100.0927 1921.6557 2839.5751 101.1635 PRESSURE: 27440 0 0 0 0 0 0 0 0 0 GPRESSURE: 27440 0 0 0 0 0 0 0 0 0 PRESSAVG: 27440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27440 0 0 0 0 0 0 0 0 0 TIMING: 27440 CPU: 110.258, 0.00397573/step Wall: 110.258, 0.00397573/step, 0.000176699 hours remaining, 109.390625 MB of memory in use. ENERGY: 27440 293.0206 941.4913 1772.2473 41.1471 -17.4109 -1206.2589 86.1440 0.0000 922.4127 2832.7932 101.8831 1910.3805 2843.7958 101.4830 PRESSURE: 27480 0 0 0 0 0 0 0 0 0 GPRESSURE: 27480 0 0 0 0 0 0 0 0 0 PRESSAVG: 27480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27480 0 0 0 0 0 0 0 0 0 TIMING: 27480 CPU: 110.416, 0.00394755/step Wall: 110.416, 0.00394755/step, 0.000131585 hours remaining, 109.390625 MB of memory in use. ENERGY: 27480 307.2295 951.1372 1768.1178 44.5167 -17.1354 -1238.7014 92.1477 0.0000 924.1018 2831.4139 102.0696 1907.3121 2842.8115 101.8247 PRESSURE: 27520 0 0 0 0 0 0 0 0 0 GPRESSURE: 27520 0 0 0 0 0 0 0 0 0 PRESSAVG: 27520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27520 0 0 0 0 0 0 0 0 0 TIMING: 27520 CPU: 110.574, 0.00395477/step Wall: 110.574, 0.00395477/step, 8.78839e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 27520 313.5021 929.3908 1773.9841 41.0329 -17.5978 -1219.5774 90.2931 0.0000 929.6018 2840.6296 102.6771 1911.0279 2852.8306 101.5408 PRESSURE: 27560 0 0 0 0 0 0 0 0 0 GPRESSURE: 27560 0 0 0 0 0 0 0 0 0 PRESSAVG: 27560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27560 0 0 0 0 0 0 0 0 0 TIMING: 27560 CPU: 110.732, 0.00394975/step Wall: 110.732, 0.00394975/step, 4.38861e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 27560 310.6126 953.2271 1776.8686 44.0297 -17.6899 -1223.3410 88.2496 0.0000 913.1319 2845.0887 100.8580 1931.9568 2856.2816 101.7653 PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 PRESSAVG: 27600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27600 0 0 0 0 0 0 0 0 0 TIMING: 27600 CPU: 110.89, 0.00394372/step Wall: 110.89, 0.00394372/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27600 307.1980 944.6117 1780.3731 42.9783 -18.1617 -1228.0571 89.2615 0.0000 932.1696 2850.3734 102.9607 1918.2038 2862.6938 101.9159 TCL: Setting parameter langevintemp to 105 TCL: Running for 600 steps PRESSURE: 27600 0 0 0 0 0 0 0 0 0 GPRESSURE: 27600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 27600 307.1980 944.6117 1780.3731 42.9783 -18.1617 -1228.0571 89.2615 0.0000 932.1543 2850.3581 102.9590 1918.2038 2861.9701 102.9590 PRESSURE: 27640 0 0 0 0 0 0 0 0 0 GPRESSURE: 27640 0 0 0 0 0 0 0 0 0 PRESSAVG: 27640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27640 CPU: 111.054, 0.00394813/step Wall: 111.054, 0.00394813/step, 0.000614153 hours remaining, 109.390625 MB of memory in use. ENERGY: 27640 305.4247 971.4764 1777.5078 41.4350 -17.7916 -1224.2987 88.4117 0.0000 921.5032 2863.6685 101.7826 1942.1653 2875.0544 102.4683 PRESSURE: 27680 0 0 0 0 0 0 0 0 0 GPRESSURE: 27680 0 0 0 0 0 0 0 0 0 PRESSAVG: 27680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27680 CPU: 111.213, 0.00397505/step Wall: 111.213, 0.00397505/step, 0.000574173 hours remaining, 109.390625 MB of memory in use. ENERGY: 27680 311.9206 941.4775 1785.6508 45.8495 -17.3562 -1222.5978 87.5192 0.0000 931.9495 2864.4131 102.9364 1932.4636 2876.8467 102.7730 PRESSURE: 27720 0 0 0 0 0 0 0 0 0 GPRESSURE: 27720 0 0 0 0 0 0 0 0 0 PRESSAVG: 27720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27720 CPU: 111.37, 0.0039464/step Wall: 111.37, 0.0039464/step, 0.000526187 hours remaining, 109.390625 MB of memory in use. ENERGY: 27720 314.7777 934.1755 1786.8118 44.1581 -17.9988 -1211.8574 91.1299 0.0000 921.4042 2862.6010 101.7717 1941.1969 2873.1783 102.8627 PRESSURE: 27760 0 0 0 0 0 0 0 0 0 GPRESSURE: 27760 0 0 0 0 0 0 0 0 0 PRESSAVG: 27760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27760 CPU: 111.528, 0.0039503/step Wall: 111.528, 0.0039503/step, 0.000482815 hours remaining, 109.390625 MB of memory in use. ENERGY: 27760 303.5420 926.3186 1775.6581 44.7105 -17.7445 -1212.8891 90.5378 0.0000 947.0496 2857.1829 104.6043 1910.1333 2869.1491 103.0138 PRESSURE: 27800 0 0 0 0 0 0 0 0 0 GPRESSURE: 27800 0 0 0 0 0 0 0 0 0 PRESSAVG: 27800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27800 CPU: 111.686, 0.00394737/step Wall: 111.686, 0.00394737/step, 0.000438597 hours remaining, 109.390625 MB of memory in use. ENERGY: 27800 313.1096 954.8209 1780.2402 44.0142 -17.6640 -1246.3413 91.5101 0.0000 928.9501 2848.6396 102.6051 1919.6895 2859.8713 102.7580 PRESSURE: 27840 0 0 0 0 0 0 0 0 0 GPRESSURE: 27840 0 0 0 0 0 0 0 0 0 PRESSAVG: 27840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27840 CPU: 111.844, 0.00394913/step Wall: 111.844, 0.00394913/step, 0.000394913 hours remaining, 109.390625 MB of memory in use. ENERGY: 27840 304.9031 944.4845 1787.7968 40.6307 -16.7857 -1228.7778 87.7672 0.0000 930.8522 2850.8709 102.8152 1920.0187 2862.2756 101.7023 PRESSURE: 27880 0 0 0 0 0 0 0 0 0 GPRESSURE: 27880 0 0 0 0 0 0 0 0 0 PRESSAVG: 27880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27880 CPU: 112.002, 0.0039514/step Wall: 112.002, 0.0039514/step, 0.000351236 hours remaining, 109.390625 MB of memory in use. ENERGY: 27880 297.9676 961.0374 1786.1058 41.8531 -17.4847 -1233.2430 87.0556 0.0000 935.3284 2858.6203 103.3096 1923.2919 2870.4073 102.8125 PRESSURE: 27920 0 0 0 0 0 0 0 0 0 GPRESSURE: 27920 0 0 0 0 0 0 0 0 0 PRESSAVG: 27920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27920 CPU: 112.16, 0.00394792/step Wall: 112.16, 0.00394792/step, 0.00030706 hours remaining, 109.390625 MB of memory in use. ENERGY: 27920 305.7300 949.5200 1779.6193 42.6218 -17.5494 -1240.9021 83.2070 0.0000 952.9731 2855.2197 105.2585 1902.2467 2867.6009 102.9393 PRESSURE: 27960 0 0 0 0 0 0 0 0 0 GPRESSURE: 27960 0 0 0 0 0 0 0 0 0 PRESSAVG: 27960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 27960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 27960 CPU: 112.319, 0.00397483/step Wall: 112.319, 0.00397483/step, 0.000264988 hours remaining, 109.390625 MB of memory in use. ENERGY: 27960 305.7159 939.2913 1787.3319 40.5618 -18.2689 -1205.6172 80.2377 0.0000 922.8405 2852.0930 101.9303 1929.2525 2863.5280 102.2935 PRESSURE: 28000 0 0 0 0 0 0 0 0 0 GPRESSURE: 28000 0 0 0 0 0 0 0 0 0 PRESSAVG: 28000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28000 0 0 0 0 0 0 0 0 0 TIMING: 28000 CPU: 112.477, 0.00395108/step Wall: 112.477, 0.00395108/step, 0.000219504 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28000 294.8996 954.9481 1791.8787 45.1351 -17.7865 -1219.8188 82.4316 0.0000 919.8436 2851.5315 101.5993 1931.6879 2862.2252 102.2895 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 28000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 28000 WRITING COORDINATES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 28000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 28040 0 0 0 0 0 0 0 0 0 GPRESSURE: 28040 0 0 0 0 0 0 0 0 0 PRESSAVG: 28040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28040 0 0 0 0 0 0 0 0 0 TIMING: 28040 CPU: 112.672, 0.00486225/step Wall: 112.672, 0.00486225/step, 0.0002161 hours remaining, 109.390625 MB of memory in use. ENERGY: 28040 297.3397 953.8655 1775.0110 45.7912 -17.4572 -1221.0044 88.3237 0.0000 930.2920 2852.1615 102.7533 1921.8696 2863.4393 102.7023 PRESSURE: 28080 0 0 0 0 0 0 0 0 0 GPRESSURE: 28080 0 0 0 0 0 0 0 0 0 PRESSAVG: 28080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28080 0 0 0 0 0 0 0 0 0 TIMING: 28080 CPU: 112.83, 0.00394728/step Wall: 112.83, 0.00394728/step, 0.000131576 hours remaining, 109.390625 MB of memory in use. ENERGY: 28080 294.4673 944.6848 1788.4107 40.7370 -17.4508 -1215.5337 87.6416 0.0000 924.4416 2847.3984 102.1071 1922.9569 2858.3440 102.4302 PRESSURE: 28120 0 0 0 0 0 0 0 0 0 GPRESSURE: 28120 0 0 0 0 0 0 0 0 0 PRESSAVG: 28120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28120 0 0 0 0 0 0 0 0 0 TIMING: 28120 CPU: 112.988, 0.00395075/step Wall: 112.988, 0.00395075/step, 8.77945e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 28120 311.4842 930.4338 1773.9463 42.4699 -17.0825 -1212.8059 87.8087 0.0000 927.8244 2844.0788 102.4808 1916.2544 2854.9848 102.0391 PRESSURE: 28160 0 0 0 0 0 0 0 0 0 GPRESSURE: 28160 0 0 0 0 0 0 0 0 0 PRESSAVG: 28160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28160 0 0 0 0 0 0 0 0 0 TIMING: 28160 CPU: 113.146, 0.00395167/step Wall: 113.146, 0.00395167/step, 4.39075e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 28160 299.8905 952.0297 1776.6587 41.2178 -18.1253 -1217.2612 87.2063 0.0000 934.8905 2856.5071 103.2613 1921.6166 2868.0488 102.5313 PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 PRESSAVG: 28200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28200 0 0 0 0 0 0 0 0 0 TIMING: 28200 CPU: 113.305, 0.00397165/step Wall: 113.305, 0.00397165/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 28200 298.5544 941.9543 1780.7411 44.0010 -18.3268 -1215.0445 89.8349 0.0000 937.1589 2858.8733 103.5118 1921.7144 2870.0052 102.8227 TCL: Setting parameter langevintemp to 106 TCL: Running for 600 steps PRESSURE: 28200 0 0 0 0 0 0 0 0 0 GPRESSURE: 28200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 28200 298.5544 941.9543 1780.7411 44.0010 -18.3268 -1215.0445 89.8349 0.0000 937.1446 2858.8590 103.5102 1921.7144 2870.1342 103.5102 PRESSURE: 28240 0 0 0 0 0 0 0 0 0 GPRESSURE: 28240 0 0 0 0 0 0 0 0 0 PRESSAVG: 28240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28240 CPU: 113.468, 0.00394602/step Wall: 113.468, 0.00394602/step, 0.000613826 hours remaining, 109.390625 MB of memory in use. ENERGY: 28240 290.9122 956.6665 1781.7454 44.5397 -18.0310 -1213.3393 87.5607 0.0000 932.4019 2862.4560 102.9864 1930.0541 2874.1128 102.5425 LDB: ============= START OF LOAD BALANCING ============== 115.915 LDB: ============== END OF LOAD BALANCING =============== 115.915 LDB: =============== DONE WITH MIGRATION ================ 115.915 PRESSURE: 28280 0 0 0 0 0 0 0 0 0 GPRESSURE: 28280 0 0 0 0 0 0 0 0 0 PRESSAVG: 28280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28280 CPU: 113.627, 0.00395877/step Wall: 113.627, 0.00395877/step, 0.000571823 hours remaining, 109.390625 MB of memory in use. ENERGY: 28280 306.1627 949.9325 1770.2742 44.9942 -18.1056 -1208.3799 91.0666 0.0000 934.9066 2870.8513 103.2630 1935.9447 2881.6731 103.0274 PRESSURE: 28320 0 0 0 0 0 0 0 0 0 GPRESSURE: 28320 0 0 0 0 0 0 0 0 0 PRESSAVG: 28320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28320 CPU: 113.785, 0.00395527/step Wall: 113.785, 0.00395527/step, 0.00052737 hours remaining, 109.390625 MB of memory in use. ENERGY: 28320 307.8666 945.3200 1771.0373 44.9669 -17.9196 -1207.7378 95.0964 0.0000 936.8453 2875.4752 103.4772 1938.6299 2885.9079 103.2634 LDB: ============= START OF LOAD BALANCING ============== 116.311 LDB: ============== END OF LOAD BALANCING =============== 116.311 LDB: =============== DONE WITH MIGRATION ================ 116.311 PRESSURE: 28360 0 0 0 0 0 0 0 0 0 GPRESSURE: 28360 0 0 0 0 0 0 0 0 0 PRESSAVG: 28360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28360 CPU: 113.943, 0.0039585/step Wall: 113.943, 0.0039585/step, 0.000483817 hours remaining, 109.390625 MB of memory in use. ENERGY: 28360 313.8481 965.5967 1762.8485 44.2977 -18.3319 -1197.9244 86.3972 0.0000 925.5354 2882.2673 102.2280 1956.7319 2893.0694 103.9430 PRESSURE: 28400 0 0 0 0 0 0 0 0 0 GPRESSURE: 28400 0 0 0 0 0 0 0 0 0 PRESSAVG: 28400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28400 CPU: 114.101, 0.00394832/step Wall: 114.101, 0.00394832/step, 0.000438703 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28400 303.2165 976.7605 1780.3491 41.9186 -17.8296 -1210.2911 81.0764 0.0000 937.7560 2892.9563 103.5778 1955.2004 2903.1223 104.6921 PRESSURE: 28440 0 0 0 0 0 0 0 0 0 GPRESSURE: 28440 0 0 0 0 0 0 0 0 0 PRESSAVG: 28440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28440 CPU: 114.26, 0.00397645/step Wall: 114.26, 0.00397645/step, 0.000397645 hours remaining, 109.390625 MB of memory in use. ENERGY: 28440 315.7714 952.5454 1781.4003 46.1677 -17.8283 -1215.4072 85.1409 0.0000 939.4151 2887.2053 103.7610 1947.7902 2898.0133 104.6242 PRESSURE: 28480 0 0 0 0 0 0 0 0 0 GPRESSURE: 28480 0 0 0 0 0 0 0 0 0 PRESSAVG: 28480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28480 CPU: 114.418, 0.00394845/step Wall: 114.418, 0.00394845/step, 0.000350973 hours remaining, 109.390625 MB of memory in use. ENERGY: 28480 318.5998 936.6343 1778.8490 44.0243 -17.6491 -1198.2146 82.3590 0.0000 939.7805 2884.3831 103.8014 1944.6026 2896.4039 103.9754 PRESSURE: 28520 0 0 0 0 0 0 0 0 0 GPRESSURE: 28520 0 0 0 0 0 0 0 0 0 PRESSAVG: 28520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28520 CPU: 114.576, 0.0039562/step Wall: 114.576, 0.0039562/step, 0.000307704 hours remaining, 109.390625 MB of memory in use. ENERGY: 28520 313.4712 980.1973 1765.9017 41.1627 -17.9417 -1222.1507 85.9336 0.0000 945.2181 2891.7921 104.4020 1946.5740 2903.0140 104.8543 PRESSURE: 28560 0 0 0 0 0 0 0 0 0 GPRESSURE: 28560 0 0 0 0 0 0 0 0 0 PRESSAVG: 28560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28560 CPU: 114.734, 0.00394968/step Wall: 114.734, 0.00394965/step, 0.00026331 hours remaining, 109.390625 MB of memory in use. ENERGY: 28560 291.1048 959.1262 1778.8791 43.0916 -17.5203 -1204.1595 89.1642 0.0000 947.4869 2887.1731 104.6526 1939.6861 2898.7573 104.5509 PRESSURE: 28600 0 0 0 0 0 0 0 0 0 GPRESSURE: 28600 0 0 0 0 0 0 0 0 0 PRESSAVG: 28600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28600 0 0 0 0 0 0 0 0 0 TIMING: 28600 CPU: 114.892, 0.00395047/step Wall: 114.892, 0.0039505/step, 0.000219472 hours remaining, 109.390625 MB of memory in use. ENERGY: 28600 295.6286 964.4897 1783.4338 43.6300 -17.0728 -1210.0104 91.4820 0.0000 941.8176 2893.3985 104.0264 1951.5809 2905.1028 104.8362 PRESSURE: 28640 0 0 0 0 0 0 0 0 0 GPRESSURE: 28640 0 0 0 0 0 0 0 0 0 PRESSAVG: 28640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28640 0 0 0 0 0 0 0 0 0 TIMING: 28640 CPU: 115.05, 0.00394832/step Wall: 115.05, 0.00394832/step, 0.000175481 hours remaining, 109.390625 MB of memory in use. ENERGY: 28640 301.2676 960.8459 1789.8566 46.0970 -17.5533 -1231.7583 89.8761 0.0000 957.3473 2895.9788 105.7417 1938.6316 2907.8164 104.3959 PRESSURE: 28680 0 0 0 0 0 0 0 0 0 GPRESSURE: 28680 0 0 0 0 0 0 0 0 0 PRESSAVG: 28680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28680 0 0 0 0 0 0 0 0 0 TIMING: 28680 CPU: 115.209, 0.0039786/step Wall: 115.209, 0.0039786/step, 0.00013262 hours remaining, 109.390625 MB of memory in use. ENERGY: 28680 299.7668 949.1145 1783.7793 41.3361 -17.2628 -1205.5771 90.4918 0.0000 950.5549 2892.2036 104.9914 1941.6487 2904.6824 104.6189 PRESSURE: 28720 0 0 0 0 0 0 0 0 0 GPRESSURE: 28720 0 0 0 0 0 0 0 0 0 PRESSAVG: 28720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28720 0 0 0 0 0 0 0 0 0 TIMING: 28720 CPU: 115.37, 0.00401303/step Wall: 115.37, 0.00401303/step, 8.91784e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 28720 303.6825 946.1391 1789.0914 39.8413 -17.2613 -1219.2804 89.5521 0.0000 963.4002 2895.1649 106.4102 1931.7646 2907.2787 104.9917 PRESSURE: 28760 0 0 0 0 0 0 0 0 0 GPRESSURE: 28760 0 0 0 0 0 0 0 0 0 PRESSAVG: 28760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28760 0 0 0 0 0 0 0 0 0 TIMING: 28760 CPU: 115.528, 0.00396072/step Wall: 115.528, 0.00396072/step, 4.4008e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 28760 313.9504 972.8302 1772.8335 41.4920 -17.1910 -1208.9723 87.0587 0.0000 947.5420 2909.5435 104.6587 1962.0014 2919.6724 105.3145 PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 PRESSAVG: 28800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28800 0 0 0 0 0 0 0 0 0 TIMING: 28800 CPU: 115.686, 0.00394948/step Wall: 115.686, 0.00394948/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28800 309.0083 967.5182 1791.3199 43.9046 -16.3962 -1216.2212 87.1342 0.0000 934.5628 2900.8307 103.2251 1966.2679 2912.2737 105.2567 TCL: Setting parameter langevintemp to 107 TCL: Running for 600 steps PRESSURE: 28800 0 0 0 0 0 0 0 0 0 GPRESSURE: 28800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 28800 309.0083 967.5182 1791.3199 43.9046 -16.3962 -1216.2212 87.1342 0.0000 934.5477 2900.8156 103.2234 1966.2679 2911.9285 103.2234 PRESSURE: 28840 0 0 0 0 0 0 0 0 0 GPRESSURE: 28840 0 0 0 0 0 0 0 0 0 PRESSAVG: 28840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28840 CPU: 115.85, 0.00395513/step Wall: 115.85, 0.00395513/step, 0.000615242 hours remaining, 109.390625 MB of memory in use. ENERGY: 28840 313.5590 967.8579 1775.4518 45.3443 -17.4502 -1223.4569 82.4744 0.0000 951.4670 2895.2473 105.0922 1943.7803 2907.1260 104.9858 PRESSURE: 28880 0 0 0 0 0 0 0 0 0 GPRESSURE: 28880 0 0 0 0 0 0 0 0 0 PRESSAVG: 28880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28880 CPU: 116.008, 0.00395343/step Wall: 116.008, 0.00395343/step, 0.000571051 hours remaining, 109.390625 MB of memory in use. ENERGY: 28880 326.9857 961.5505 1790.7290 39.8937 -17.2401 -1224.3453 84.6770 0.0000 939.5836 2901.8341 103.7796 1962.2505 2912.4421 105.0462 PRESSURE: 28920 0 0 0 0 0 0 0 0 0 GPRESSURE: 28920 0 0 0 0 0 0 0 0 0 PRESSAVG: 28920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28920 CPU: 116.166, 0.00395272/step Wall: 116.166, 0.00395272/step, 0.00052703 hours remaining, 109.390625 MB of memory in use. ENERGY: 28920 313.7709 958.0921 1778.8263 44.2617 -17.6354 -1211.5467 83.8947 0.0000 948.1239 2897.7875 104.7229 1949.6636 2908.9790 105.2360 PRESSURE: 28960 0 0 0 0 0 0 0 0 0 GPRESSURE: 28960 0 0 0 0 0 0 0 0 0 PRESSAVG: 28960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 28960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 28960 CPU: 116.326, 0.00397895/step Wall: 116.326, 0.00397895/step, 0.000486316 hours remaining, 109.390625 MB of memory in use. ENERGY: 28960 310.1902 966.6032 1790.7317 42.9722 -16.9437 -1219.8742 87.0647 0.0000 946.5096 2907.2537 104.5446 1960.7442 2918.4814 105.5756 PRESSURE: 29000 0 0 0 0 0 0 0 0 0 GPRESSURE: 29000 0 0 0 0 0 0 0 0 0 PRESSAVG: 29000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29000 CPU: 116.484, 0.0039559/step Wall: 116.484, 0.0039559/step, 0.000439545 hours remaining, 109.390625 MB of memory in use. ENERGY: 29000 303.5869 971.0544 1792.1317 46.9653 -17.1449 -1222.6582 94.3899 0.0000 947.9202 2916.2452 104.7004 1968.3250 2927.1776 105.6638 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 29000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 29000 WRITING COORDINATES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 29000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 29040 0 0 0 0 0 0 0 0 0 GPRESSURE: 29040 0 0 0 0 0 0 0 0 0 PRESSAVG: 29040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29040 CPU: 116.722, 0.00594625/step Wall: 116.722, 0.00594625/step, 0.000594625 hours remaining, 109.390625 MB of memory in use. ENERGY: 29040 312.2717 950.8641 1795.9685 44.9287 -17.1357 -1212.3361 92.5014 0.0000 943.6037 2910.6664 104.2237 1967.0627 2922.4798 104.9452 PRESSURE: 29080 0 0 0 0 0 0 0 0 0 GPRESSURE: 29080 0 0 0 0 0 0 0 0 0 PRESSAVG: 29080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29080 CPU: 116.88, 0.00395617/step Wall: 116.88, 0.00395617/step, 0.00035166 hours remaining, 109.390625 MB of memory in use. ENERGY: 29080 306.3382 970.4854 1779.5405 39.7161 -17.4440 -1204.3759 80.9689 0.0000 957.3861 2912.6153 105.7460 1955.2292 2922.8965 105.4353 PRESSURE: 29120 0 0 0 0 0 0 0 0 0 GPRESSURE: 29120 0 0 0 0 0 0 0 0 0 PRESSAVG: 29120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29120 CPU: 117.038, 0.00395485/step Wall: 117.038, 0.00395485/step, 0.0003076 hours remaining, 109.390625 MB of memory in use. ENERGY: 29120 318.1987 967.8156 1780.7259 43.1681 -17.0071 -1206.0237 84.7998 0.0000 947.5544 2919.2315 104.6600 1971.6772 2930.3714 105.5456 PRESSURE: 29160 0 0 0 0 0 0 0 0 0 GPRESSURE: 29160 0 0 0 0 0 0 0 0 0 PRESSAVG: 29160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29160 CPU: 117.197, 0.00397447/step Wall: 117.197, 0.00397447/step, 0.000264965 hours remaining, 109.390625 MB of memory in use. ENERGY: 29160 319.2578 954.0372 1799.5951 44.3124 -16.3664 -1220.0285 91.2944 0.0000 947.2571 2919.3591 104.6272 1972.1020 2931.3723 106.0231 PRESSURE: 29200 0 0 0 0 0 0 0 0 0 GPRESSURE: 29200 0 0 0 0 0 0 0 0 0 PRESSAVG: 29200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29200 0 0 0 0 0 0 0 0 0 TIMING: 29200 CPU: 117.355, 0.00394948/step Wall: 117.355, 0.00394948/step, 0.000219415 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29200 316.2671 940.5617 1779.8130 40.1660 -16.8321 -1207.5926 87.8272 0.0000 983.2481 2923.4584 108.6025 1940.2103 2935.2421 105.9251 PRESSURE: 29240 0 0 0 0 0 0 0 0 0 GPRESSURE: 29240 0 0 0 0 0 0 0 0 0 PRESSAVG: 29240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29240 0 0 0 0 0 0 0 0 0 TIMING: 29240 CPU: 117.513, 0.0039514/step Wall: 117.513, 0.0039514/step, 0.000175618 hours remaining, 109.390625 MB of memory in use. ENERGY: 29240 301.5149 956.9858 1781.4324 42.2952 -17.1499 -1188.5942 84.5509 0.0000 965.3608 2926.3959 106.6268 1961.0351 2938.4027 106.7653 PRESSURE: 29280 0 0 0 0 0 0 0 0 0 GPRESSURE: 29280 0 0 0 0 0 0 0 0 0 PRESSAVG: 29280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29280 0 0 0 0 0 0 0 0 0 TIMING: 29280 CPU: 117.671, 0.00394755/step Wall: 117.671, 0.00394755/step, 0.000131585 hours remaining, 109.390625 MB of memory in use. ENERGY: 29280 300.3058 969.5284 1765.0901 43.6080 -16.7383 -1201.9016 88.8602 0.0000 975.1149 2923.8676 107.7042 1948.7527 2937.1325 106.4615 PRESSURE: 29320 0 0 0 0 0 0 0 0 0 GPRESSURE: 29320 0 0 0 0 0 0 0 0 0 PRESSAVG: 29320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29320 0 0 0 0 0 0 0 0 0 TIMING: 29320 CPU: 117.829, 0.0039496/step Wall: 117.829, 0.0039496/step, 8.77689e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 29320 313.6509 975.6256 1780.3949 40.1405 -16.7361 -1221.8324 92.6574 0.0000 963.1786 2927.0794 106.3858 1963.9008 2939.2963 106.1511 PRESSURE: 29360 0 0 0 0 0 0 0 0 0 GPRESSURE: 29360 0 0 0 0 0 0 0 0 0 PRESSAVG: 29360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29360 0 0 0 0 0 0 0 0 0 TIMING: 29360 CPU: 117.987, 0.00395095/step Wall: 117.987, 0.00395095/step, 4.38995e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 29360 313.5676 958.0256 1787.1775 43.1791 -16.8584 -1205.7632 92.7716 0.0000 957.9228 2930.0226 105.8052 1972.0998 2940.2800 106.5167 PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 PRESSAVG: 29400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29400 0 0 0 0 0 0 0 0 0 TIMING: 29400 CPU: 118.145, 0.0039458/step Wall: 118.145, 0.0039458/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 29400 312.7999 957.0599 1793.1051 41.0900 -17.2617 -1223.6768 90.3772 0.0000 980.7166 2934.2102 108.3229 1953.4936 2946.7835 106.7621 TCL: Setting parameter langevintemp to 108 TCL: Running for 600 steps PRESSURE: 29400 0 0 0 0 0 0 0 0 0 GPRESSURE: 29400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 29400 312.7999 957.0599 1793.1051 41.0900 -17.2617 -1223.6768 90.3772 0.0000 980.7007 2934.1943 108.3211 1953.4936 2946.6142 108.3211 PRESSURE: 29440 0 0 0 0 0 0 0 0 0 GPRESSURE: 29440 0 0 0 0 0 0 0 0 0 PRESSAVG: 29440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29440 CPU: 118.309, 0.00397285/step Wall: 118.309, 0.00397285/step, 0.000617998 hours remaining, 109.390625 MB of memory in use. ENERGY: 29440 308.6891 965.5162 1792.5031 42.1244 -16.8103 -1210.2288 89.6520 0.0000 958.0095 2929.4553 105.8148 1971.4458 2941.8370 106.7552 PRESSURE: 29480 0 0 0 0 0 0 0 0 0 GPRESSURE: 29480 0 0 0 0 0 0 0 0 0 PRESSAVG: 29480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29480 CPU: 118.468, 0.00395345/step Wall: 118.468, 0.00395345/step, 0.000571054 hours remaining, 109.390625 MB of memory in use. ENERGY: 29480 311.6797 952.7996 1793.5451 45.0827 -17.6247 -1204.3526 81.7825 0.0000 974.4154 2937.3276 107.6269 1962.9122 2949.1115 106.7723 PRESSURE: 29520 0 0 0 0 0 0 0 0 0 GPRESSURE: 29520 0 0 0 0 0 0 0 0 0 PRESSAVG: 29520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29520 CPU: 118.626, 0.00395368/step Wall: 118.626, 0.00395368/step, 0.000527157 hours remaining, 109.390625 MB of memory in use. ENERGY: 29520 316.0860 968.3225 1810.6327 41.2313 -17.4775 -1228.5866 84.0960 0.0000 977.2914 2951.5958 107.9446 1974.3044 2963.2329 107.5869 PRESSURE: 29560 0 0 0 0 0 0 0 0 0 GPRESSURE: 29560 0 0 0 0 0 0 0 0 0 PRESSAVG: 29560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29560 CPU: 118.784, 0.00394948/step Wall: 118.784, 0.00394948/step, 0.000482714 hours remaining, 109.390625 MB of memory in use. ENERGY: 29560 318.6648 988.0480 1788.7188 41.1797 -18.2633 -1206.9831 85.0224 0.0000 958.9843 2955.3716 105.9225 1996.3873 2966.1347 107.9568 PRESSURE: 29600 0 0 0 0 0 0 0 0 0 GPRESSURE: 29600 0 0 0 0 0 0 0 0 0 PRESSAVG: 29600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29600 CPU: 118.942, 0.00395012/step Wall: 118.942, 0.00395012/step, 0.000438903 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 29600 321.5816 972.2200 1780.8378 43.9691 -17.9909 -1202.1684 87.4300 0.0000 963.3939 2949.2731 106.4095 1985.8792 2959.8483 108.1123 PRESSURE: 29640 0 0 0 0 0 0 0 0 0 GPRESSURE: 29640 0 0 0 0 0 0 0 0 0 PRESSAVG: 29640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29640 CPU: 119.1, 0.00394732/step Wall: 119.1, 0.00394732/step, 0.000394732 hours remaining, 109.390625 MB of memory in use. ENERGY: 29640 301.2723 995.5930 1787.1292 48.3005 -18.6226 -1224.2676 85.4334 0.0000 984.5589 2959.3971 108.7473 1974.8382 2970.6427 108.0425 PRESSURE: 29680 0 0 0 0 0 0 0 0 0 GPRESSURE: 29680 0 0 0 0 0 0 0 0 0 PRESSAVG: 29680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29680 CPU: 119.259, 0.00397575/step Wall: 119.259, 0.00397575/step, 0.0003534 hours remaining, 109.390625 MB of memory in use. ENERGY: 29680 318.9930 988.0425 1794.4836 46.1735 -18.7509 -1235.7711 90.9827 0.0000 982.0840 2966.2372 108.4739 1984.1532 2977.4662 108.9510 PRESSURE: 29720 0 0 0 0 0 0 0 0 0 GPRESSURE: 29720 0 0 0 0 0 0 0 0 0 PRESSAVG: 29720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29720 CPU: 119.417, 0.00394822/step Wall: 119.417, 0.00394822/step, 0.000307084 hours remaining, 109.390625 MB of memory in use. ENERGY: 29720 300.2721 981.9085 1803.6658 44.5319 -18.2718 -1218.3510 93.4655 0.0000 972.3988 2959.6198 107.4042 1987.2210 2971.0664 108.1065 PRESSURE: 29760 0 0 0 0 0 0 0 0 0 GPRESSURE: 29760 0 0 0 0 0 0 0 0 0 PRESSAVG: 29760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 29760 CPU: 119.575, 0.00395188/step Wall: 119.575, 0.00395188/step, 0.000263458 hours remaining, 109.390625 MB of memory in use. ENERGY: 29760 317.9455 994.8207 1784.1809 45.5847 -18.5089 -1241.3717 95.9662 0.0000 986.1364 2964.7539 108.9215 1978.6175 2976.7593 108.3109 PRESSURE: 29800 0 0 0 0 0 0 0 0 0 GPRESSURE: 29800 0 0 0 0 0 0 0 0 0 PRESSAVG: 29800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29800 0 0 0 0 0 0 0 0 0 TIMING: 29800 CPU: 119.733, 0.00394922/step Wall: 119.733, 0.00394922/step, 0.000219401 hours remaining, 109.390625 MB of memory in use. ENERGY: 29800 333.5638 962.5811 1784.3423 46.0424 -18.2611 -1225.2958 89.5895 0.0000 994.4115 2966.9739 109.8355 1972.5624 2978.9931 109.1094 PRESSURE: 29840 0 0 0 0 0 0 0 0 0 GPRESSURE: 29840 0 0 0 0 0 0 0 0 0 PRESSAVG: 29840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29840 0 0 0 0 0 0 0 0 0 TIMING: 29840 CPU: 119.891, 0.00394887/step Wall: 119.891, 0.00394887/step, 0.000175505 hours remaining, 109.390625 MB of memory in use. ENERGY: 29840 321.1596 962.4905 1793.5591 46.4045 -17.9514 -1221.1027 87.4434 0.0000 996.2860 2968.2890 110.0426 1972.0030 2980.6308 108.8356 PRESSURE: 29880 0 0 0 0 0 0 0 0 0 GPRESSURE: 29880 0 0 0 0 0 0 0 0 0 PRESSAVG: 29880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29880 0 0 0 0 0 0 0 0 0 TIMING: 29880 CPU: 120.049, 0.00394993/step Wall: 120.049, 0.00394993/step, 0.000131664 hours remaining, 109.390625 MB of memory in use. ENERGY: 29880 332.0864 1008.1141 1788.9981 42.2619 -18.2811 -1246.4345 89.4248 0.0000 975.4660 2971.6357 107.7429 1996.1698 2983.0538 109.3125 PRESSURE: 29920 0 0 0 0 0 0 0 0 0 GPRESSURE: 29920 0 0 0 0 0 0 0 0 0 PRESSAVG: 29920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29920 0 0 0 0 0 0 0 0 0 TIMING: 29920 CPU: 120.208, 0.0039762/step Wall: 120.208, 0.0039762/step, 8.83599e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 29920 304.0852 948.5019 1800.3108 44.3833 -18.1441 -1202.9237 87.9680 0.0000 1001.5392 2965.7207 110.6228 1964.1814 2978.9067 108.5163 PRESSURE: 29960 0 0 0 0 0 0 0 0 0 GPRESSURE: 29960 0 0 0 0 0 0 0 0 0 PRESSAVG: 29960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 29960 0 0 0 0 0 0 0 0 0 TIMING: 29960 CPU: 120.366, 0.00394771/step Wall: 120.366, 0.00394771/step, 4.38634e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 29960 316.0686 983.9401 1794.0363 42.4319 -18.2308 -1215.5814 87.4778 0.0000 966.9980 2957.1406 106.8076 1990.1426 2968.5447 108.0487 PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 PRESSAVG: 30000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30000 0 0 0 0 0 0 0 0 0 TIMING: 30000 CPU: 120.524, 0.00395229/step Wall: 120.524, 0.00395229/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 317.6004 965.3209 1788.4322 45.3722 -17.8066 -1213.1742 88.0683 0.0000 976.6264 2950.4395 107.8711 1973.8131 2963.2959 107.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 109 TCL: Running for 600 steps PRESSURE: 30000 0 0 0 0 0 0 0 0 0 GPRESSURE: 30000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30000 317.6004 965.3209 1788.4322 45.3722 -17.8066 -1213.1742 88.0683 0.0000 976.6116 2950.4247 107.8695 1973.8131 2962.5934 107.8695 PRESSURE: 30040 0 0 0 0 0 0 0 0 0 GPRESSURE: 30040 0 0 0 0 0 0 0 0 0 PRESSAVG: 30040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30040 CPU: 120.725, 0.00396795/step Wall: 120.725, 0.00396795/step, 0.000617236 hours remaining, 109.390625 MB of memory in use. ENERGY: 30040 307.7267 977.8267 1792.8138 48.7377 -16.9352 -1222.9221 90.9392 0.0000 975.1838 2953.3706 107.7118 1978.1868 2966.0707 107.7499 PRESSURE: 30080 0 0 0 0 0 0 0 0 0 GPRESSURE: 30080 0 0 0 0 0 0 0 0 0 PRESSAVG: 30080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30080 CPU: 120.883, 0.0039483/step Wall: 120.883, 0.0039483/step, 0.00057031 hours remaining, 109.390625 MB of memory in use. ENERGY: 30080 313.6400 967.4322 1800.8101 44.6863 -16.9809 -1209.3424 86.2608 0.0000 973.1334 2959.6395 107.4853 1986.5061 2971.0950 108.2775 PRESSURE: 30120 0 0 0 0 0 0 0 0 0 GPRESSURE: 30120 0 0 0 0 0 0 0 0 0 PRESSAVG: 30120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30120 CPU: 121.041, 0.00394967/step Wall: 121.041, 0.00394967/step, 0.000526623 hours remaining, 109.390625 MB of memory in use. ENERGY: 30120 322.0888 997.3821 1783.6874 41.7957 -16.8829 -1235.5873 88.6623 0.0000 981.6572 2962.8034 108.4268 1981.1461 2976.0721 108.2759 PRESSURE: 30160 0 0 0 0 0 0 0 0 0 GPRESSURE: 30160 0 0 0 0 0 0 0 0 0 PRESSAVG: 30160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30160 CPU: 121.2, 0.00397415/step Wall: 121.2, 0.00397415/step, 0.00048573 hours remaining, 109.390625 MB of memory in use. ENERGY: 30160 299.5633 956.6655 1790.3324 39.0269 -17.4561 -1186.5580 85.9764 0.0000 995.1441 2962.6946 109.9164 1967.5505 2976.0636 108.6524 PRESSURE: 30200 0 0 0 0 0 0 0 0 0 GPRESSURE: 30200 0 0 0 0 0 0 0 0 0 PRESSAVG: 30200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30200 CPU: 121.358, 0.0039527/step Wall: 121.358, 0.0039527/step, 0.000439189 hours remaining, 109.390625 MB of memory in use. ENERGY: 30200 313.6631 980.3156 1779.1827 45.3355 -17.6688 -1206.0852 80.8586 0.0000 991.4983 2967.0999 109.5138 1975.6016 2979.6426 108.8938 PRESSURE: 30240 0 0 0 0 0 0 0 0 0 GPRESSURE: 30240 0 0 0 0 0 0 0 0 0 PRESSAVG: 30240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30240 CPU: 121.517, 0.00395527/step Wall: 121.517, 0.00395527/step, 0.000395527 hours remaining, 109.390625 MB of memory in use. ENERGY: 30240 327.2219 964.5798 1785.3859 43.0914 -17.2650 -1203.7186 87.2279 0.0000 983.3532 2969.8765 108.6141 1986.5233 2980.5890 109.0039 PRESSURE: 30280 0 0 0 0 0 0 0 0 0 GPRESSURE: 30280 0 0 0 0 0 0 0 0 0 PRESSAVG: 30280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30280 CPU: 121.675, 0.00395278/step Wall: 121.675, 0.00395278/step, 0.000351358 hours remaining, 109.390625 MB of memory in use. ENERGY: 30280 314.7992 1006.5403 1794.7057 44.1083 -16.6786 -1216.4014 93.1344 0.0000 966.8154 2987.0233 106.7875 2020.2078 2998.1667 109.2962 PRESSURE: 30320 0 0 0 0 0 0 0 0 0 GPRESSURE: 30320 0 0 0 0 0 0 0 0 0 PRESSAVG: 30320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30320 CPU: 121.833, 0.0039509/step Wall: 121.833, 0.0039509/step, 0.000307292 hours remaining, 109.390625 MB of memory in use. ENERGY: 30320 311.4391 1004.3963 1787.2133 45.2100 -17.2618 -1226.6020 88.4177 0.0000 992.9840 2985.7965 109.6778 1992.8125 2998.3043 109.1899 PRESSURE: 30360 0 0 0 0 0 0 0 0 0 GPRESSURE: 30360 0 0 0 0 0 0 0 0 0 PRESSAVG: 30360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30360 CPU: 121.991, 0.00394945/step Wall: 121.991, 0.00394945/step, 0.000263297 hours remaining, 109.390625 MB of memory in use. ENERGY: 30360 307.4649 986.4720 1799.3765 46.1060 -17.4891 -1199.7854 86.0345 0.0000 984.4460 2992.6253 108.7348 2008.1793 3003.5492 109.6094 PRESSURE: 30400 0 0 0 0 0 0 0 0 0 GPRESSURE: 30400 0 0 0 0 0 0 0 0 0 PRESSAVG: 30400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30400 0 0 0 0 0 0 0 0 0 TIMING: 30400 CPU: 122.149, 0.00395015/step Wall: 122.149, 0.00395015/step, 0.000219453 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30400 326.7880 955.1945 1798.3735 46.0249 -17.4325 -1208.4467 81.4278 0.0000 1004.0662 2985.9957 110.9019 1981.9295 2998.7159 109.8374 PRESSURE: 30440 0 0 0 0 0 0 0 0 0 GPRESSURE: 30440 0 0 0 0 0 0 0 0 0 PRESSAVG: 30440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30440 0 0 0 0 0 0 0 0 0 TIMING: 30440 CPU: 122.308, 0.0039751/step Wall: 122.308, 0.0039751/step, 0.000176671 hours remaining, 109.390625 MB of memory in use. ENERGY: 30440 321.5551 970.0724 1795.6116 42.8845 -16.7392 -1203.3374 84.0839 0.0000 976.3891 2970.5199 107.8449 1994.1308 2982.8032 109.1046 PRESSURE: 30480 0 0 0 0 0 0 0 0 0 GPRESSURE: 30480 0 0 0 0 0 0 0 0 0 PRESSAVG: 30480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30480 0 0 0 0 0 0 0 0 0 TIMING: 30480 CPU: 122.466, 0.00394682/step Wall: 122.466, 0.0039468/step, 0.00013156 hours remaining, 109.390625 MB of memory in use. ENERGY: 30480 317.5497 992.5649 1785.1970 49.0980 -17.7178 -1211.0481 83.3227 0.0000 975.0936 2974.0601 107.7018 1998.9664 2985.6695 108.6296 PRESSURE: 30520 0 0 0 0 0 0 0 0 0 GPRESSURE: 30520 0 0 0 0 0 0 0 0 0 PRESSAVG: 30520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30520 0 0 0 0 0 0 0 0 0 TIMING: 30520 CPU: 122.624, 0.00395565/step Wall: 122.624, 0.00395567/step, 8.79039e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 30520 300.0043 1000.9534 1792.3776 44.0003 -18.0300 -1217.7775 87.6336 0.0000 991.1405 2980.3023 109.4742 1989.1618 2992.4250 109.8886 PRESSURE: 30560 0 0 0 0 0 0 0 0 0 GPRESSURE: 30560 0 0 0 0 0 0 0 0 0 PRESSAVG: 30560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30560 0 0 0 0 0 0 0 0 0 TIMING: 30560 CPU: 122.782, 0.00394738/step Wall: 122.782, 0.00394738/step, 4.38597e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 30560 321.4613 986.0148 1786.5679 47.5297 -18.5797 -1248.1477 87.0624 0.0000 1012.1518 2974.0605 111.7950 1961.9087 2986.4729 108.8758 PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 PRESSAVG: 30600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30600 0 0 0 0 0 0 0 0 0 TIMING: 30600 CPU: 122.939, 0.0039413/step Wall: 122.939, 0.0039413/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 30600 322.7623 985.5847 1787.4153 43.0623 -17.6399 -1230.7462 87.5177 0.0000 1002.4866 2980.4427 110.7274 1977.9561 2992.5283 109.6304 TCL: Setting parameter langevintemp to 110 TCL: Running for 600 steps PRESSURE: 30600 0 0 0 0 0 0 0 0 0 GPRESSURE: 30600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 30600 322.7623 985.5847 1787.4153 43.0623 -17.6399 -1230.7462 87.5177 0.0000 1002.4720 2980.4281 110.7258 1977.9561 2992.8950 110.7258 PRESSURE: 30640 0 0 0 0 0 0 0 0 0 GPRESSURE: 30640 0 0 0 0 0 0 0 0 0 PRESSAVG: 30640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30640 CPU: 123.103, 0.0039471/step Wall: 123.103, 0.0039471/step, 0.000613994 hours remaining, 109.390625 MB of memory in use. ENERGY: 30640 321.0733 967.2910 1800.8974 42.3124 -17.6961 -1194.5280 86.9304 0.0000 978.7517 2985.0321 108.1058 2006.2805 2996.6901 109.3908 PRESSURE: 30680 0 0 0 0 0 0 0 0 0 GPRESSURE: 30680 0 0 0 0 0 0 0 0 0 PRESSAVG: 30680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30680 CPU: 123.262, 0.00397725/step Wall: 123.262, 0.00397725/step, 0.000574492 hours remaining, 109.390625 MB of memory in use. ENERGY: 30680 325.7204 980.9137 1806.7531 43.9645 -17.9972 -1225.3653 83.9936 0.0000 987.7082 2985.6912 109.0951 1997.9829 2998.5239 109.7063 PRESSURE: 30720 0 0 0 0 0 0 0 0 0 GPRESSURE: 30720 0 0 0 0 0 0 0 0 0 PRESSAVG: 30720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30720 CPU: 123.42, 0.0039465/step Wall: 123.42, 0.0039465/step, 0.0005262 hours remaining, 109.390625 MB of memory in use. ENERGY: 30720 317.3819 965.4629 1802.9491 44.2190 -18.4517 -1202.1665 86.0013 0.0000 994.9138 2990.3098 109.8910 1995.3960 3002.4019 109.3534 PRESSURE: 30760 0 0 0 0 0 0 0 0 0 GPRESSURE: 30760 0 0 0 0 0 0 0 0 0 PRESSAVG: 30760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30760 CPU: 123.578, 0.0039521/step Wall: 123.578, 0.0039521/step, 0.000483034 hours remaining, 109.390625 MB of memory in use. ENERGY: 30760 322.4796 985.1423 1794.7621 41.0580 -18.7350 -1224.3673 83.4890 0.0000 1000.4789 2984.3076 110.5057 1983.8286 2996.5616 109.8302 PRESSURE: 30800 0 0 0 0 0 0 0 0 0 GPRESSURE: 30800 0 0 0 0 0 0 0 0 0 PRESSAVG: 30800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30800 CPU: 123.736, 0.00394875/step Wall: 123.736, 0.00394875/step, 0.00043875 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30800 308.2568 981.1361 1790.5380 42.8632 -17.6559 -1204.4553 86.1434 0.0000 981.7288 2968.5550 108.4347 1986.8262 2980.4745 109.0981 PRESSURE: 30840 0 0 0 0 0 0 0 0 0 GPRESSURE: 30840 0 0 0 0 0 0 0 0 0 PRESSAVG: 30840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30840 CPU: 123.894, 0.00395133/step Wall: 123.894, 0.00395133/step, 0.000395133 hours remaining, 109.390625 MB of memory in use. ENERGY: 30840 311.8562 977.4463 1785.6183 42.7307 -17.6335 -1218.9360 87.1133 0.0000 1004.3682 2972.5635 110.9353 1968.1954 2986.2672 109.2700 PRESSURE: 30880 0 0 0 0 0 0 0 0 0 GPRESSURE: 30880 0 0 0 0 0 0 0 0 0 PRESSAVG: 30880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30880 CPU: 124.052, 0.00395137/step Wall: 124.052, 0.00395137/step, 0.000351233 hours remaining, 109.390625 MB of memory in use. ENERGY: 30880 315.0824 1010.7683 1784.5476 45.1459 -17.7439 -1222.3531 89.3577 0.0000 974.7555 2979.5604 107.6645 2004.8049 2991.7430 109.0130 PRESSURE: 30920 0 0 0 0 0 0 0 0 0 GPRESSURE: 30920 0 0 0 0 0 0 0 0 0 PRESSAVG: 30920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30920 CPU: 124.211, 0.003976/step Wall: 124.211, 0.003976/step, 0.000309244 hours remaining, 109.390625 MB of memory in use. ENERGY: 30920 313.7514 983.0602 1773.1590 44.0651 -18.5045 -1218.6081 87.3073 0.0000 1013.7686 2977.9989 111.9736 1964.2303 2991.8938 109.5100 PRESSURE: 30960 0 0 0 0 0 0 0 0 0 GPRESSURE: 30960 0 0 0 0 0 0 0 0 0 PRESSAVG: 30960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 30960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 30960 CPU: 124.369, 0.00394805/step Wall: 124.369, 0.00394805/step, 0.000263203 hours remaining, 109.390625 MB of memory in use. ENERGY: 30960 331.6719 960.4066 1800.2443 44.0713 -18.0966 -1215.2282 87.7442 0.0000 1000.4525 2991.2661 110.5028 1990.8136 3002.3240 110.2277 PRESSURE: 31000 0 0 0 0 0 0 0 0 0 GPRESSURE: 31000 0 0 0 0 0 0 0 0 0 PRESSAVG: 31000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31000 0 0 0 0 0 0 0 0 0 TIMING: 31000 CPU: 124.527, 0.00396172/step Wall: 124.527, 0.00396172/step, 0.000220096 hours remaining, 109.390625 MB of memory in use. ENERGY: 31000 316.8535 1001.8307 1787.9256 43.6979 -17.2051 -1226.4962 90.3514 0.0000 996.4764 2993.4342 110.0636 1996.9578 3005.4401 110.2194 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 31000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 31000 WRITING COORDINATES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 31000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31040 0 0 0 0 0 0 0 0 0 GPRESSURE: 31040 0 0 0 0 0 0 0 0 0 PRESSAVG: 31040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31040 0 0 0 0 0 0 0 0 0 TIMING: 31040 CPU: 124.735, 0.00518148/step Wall: 124.735, 0.00518148/step, 0.000230288 hours remaining, 109.390625 MB of memory in use. ENERGY: 31040 318.6094 983.6847 1792.1785 46.9247 -16.8493 -1217.4398 92.2745 0.0000 1006.0705 3005.4530 111.1233 1999.3826 3017.8570 109.8094 PRESSURE: 31080 0 0 0 0 0 0 0 0 0 GPRESSURE: 31080 0 0 0 0 0 0 0 0 0 PRESSAVG: 31080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31080 0 0 0 0 0 0 0 0 0 TIMING: 31080 CPU: 124.893, 0.0039464/step Wall: 124.893, 0.0039464/step, 0.000131547 hours remaining, 109.390625 MB of memory in use. ENERGY: 31080 335.3137 987.8381 1788.4180 48.9059 -17.5150 -1224.6229 87.5966 0.0000 996.1264 3002.0608 110.0249 2005.9344 3013.4194 110.0930 PRESSURE: 31120 0 0 0 0 0 0 0 0 0 GPRESSURE: 31120 0 0 0 0 0 0 0 0 0 PRESSAVG: 31120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31120 0 0 0 0 0 0 0 0 0 TIMING: 31120 CPU: 125.051, 0.00395027/step Wall: 125.051, 0.00395025/step, 8.77833e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 31120 317.8121 994.6791 1789.4238 43.7222 -17.8451 -1206.4854 86.4434 0.0000 988.9641 2996.7143 109.2338 2007.7503 3008.0456 110.8162 PRESSURE: 31160 0 0 0 0 0 0 0 0 0 GPRESSURE: 31160 0 0 0 0 0 0 0 0 0 PRESSAVG: 31160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31160 0 0 0 0 0 0 0 0 0 TIMING: 31160 CPU: 125.21, 0.00397478/step Wall: 125.21, 0.0039748/step, 4.41645e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 31160 316.9147 1005.6727 1799.4358 45.4180 -17.2234 -1237.3500 86.0637 0.0000 998.2066 2997.1381 110.2547 1998.9315 3009.9042 110.3255 PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 PRESSAVG: 31200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31200 0 0 0 0 0 0 0 0 0 TIMING: 31200 CPU: 125.367, 0.00394392/step Wall: 125.367, 0.00394392/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31200 327.9421 1003.9041 1786.1152 43.5612 -17.5851 -1209.3288 83.1550 0.0000 977.2178 2994.9815 107.9364 2017.7637 3007.0333 110.1798 TCL: Setting parameter langevintemp to 111 TCL: Running for 600 steps PRESSURE: 31200 0 0 0 0 0 0 0 0 0 GPRESSURE: 31200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31200 327.9421 1003.9041 1786.1152 43.5612 -17.5851 -1209.3288 83.1550 0.0000 977.2038 2994.9675 107.9349 2017.7637 3006.4413 107.9349 PRESSURE: 31240 0 0 0 0 0 0 0 0 0 GPRESSURE: 31240 0 0 0 0 0 0 0 0 0 PRESSAVG: 31240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31240 CPU: 125.531, 0.00395018/step Wall: 125.531, 0.00395018/step, 0.000614472 hours remaining, 109.390625 MB of memory in use. ENERGY: 31240 318.5025 991.4781 1798.5519 45.0279 -17.4173 -1206.1387 83.3789 0.0000 975.7849 2989.1684 107.7782 2013.3835 3000.8868 109.8175 PRESSURE: 31280 0 0 0 0 0 0 0 0 0 GPRESSURE: 31280 0 0 0 0 0 0 0 0 0 PRESSAVG: 31280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31280 CPU: 125.689, 0.00394885/step Wall: 125.689, 0.00394885/step, 0.000570389 hours remaining, 109.390625 MB of memory in use. ENERGY: 31280 314.0751 974.4313 1790.5710 47.3285 -17.8911 -1231.1633 92.7398 0.0000 1013.1360 2983.2273 111.9037 1970.0913 2995.3813 109.6618 PRESSURE: 31320 0 0 0 0 0 0 0 0 0 GPRESSURE: 31320 0 0 0 0 0 0 0 0 0 PRESSAVG: 31320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31320 CPU: 125.847, 0.00394875/step Wall: 125.847, 0.00394875/step, 0.0005265 hours remaining, 109.390625 MB of memory in use. ENERGY: 31320 316.4392 966.2222 1804.6252 41.3092 -16.9948 -1218.8872 94.7661 0.0000 987.5907 2975.0706 109.0821 1987.4799 2988.1846 109.1760 PRESSURE: 31360 0 0 0 0 0 0 0 0 0 GPRESSURE: 31360 0 0 0 0 0 0 0 0 0 PRESSAVG: 31360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31360 CPU: 126.005, 0.00395033/step Wall: 126.005, 0.00395033/step, 0.000482818 hours remaining, 109.390625 MB of memory in use. ENERGY: 31360 313.8910 978.4517 1795.3483 41.1238 -17.6591 -1217.1371 84.0273 0.0000 1000.9385 2978.9843 110.5564 1978.0458 2990.5784 108.8488 PRESSURE: 31400 0 0 0 0 0 0 0 0 0 GPRESSURE: 31400 0 0 0 0 0 0 0 0 0 PRESSAVG: 31400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31400 CPU: 126.163, 0.00394827/step Wall: 126.163, 0.00394827/step, 0.000438697 hours remaining, 109.390625 MB of memory in use. ENERGY: 31400 323.4613 974.1950 1795.8499 50.9151 -17.6983 -1217.4267 76.3990 0.0000 985.8799 2971.5753 108.8932 1985.6954 2983.6587 109.3498 PRESSURE: 31440 0 0 0 0 0 0 0 0 0 GPRESSURE: 31440 0 0 0 0 0 0 0 0 0 PRESSAVG: 31440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31440 CPU: 126.322, 0.00397958/step Wall: 126.322, 0.00397958/step, 0.000397958 hours remaining, 109.390625 MB of memory in use. ENERGY: 31440 311.5215 999.1562 1790.2765 45.5213 -17.2853 -1227.4070 80.8582 0.0000 990.9701 2973.6116 109.4554 1982.6415 2985.9283 109.0292 PRESSURE: 31480 0 0 0 0 0 0 0 0 0 GPRESSURE: 31480 0 0 0 0 0 0 0 0 0 PRESSAVG: 31480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31480 CPU: 126.48, 0.003952/step Wall: 126.48, 0.003952/step, 0.000351289 hours remaining, 109.390625 MB of memory in use. ENERGY: 31480 316.9405 989.5459 1791.2960 45.5437 -17.8915 -1223.4024 82.3168 0.0000 994.1428 2978.4918 109.8058 1984.3490 2990.3311 109.4063 PRESSURE: 31520 0 0 0 0 0 0 0 0 0 GPRESSURE: 31520 0 0 0 0 0 0 0 0 0 PRESSAVG: 31520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31520 CPU: 126.638, 0.00395235/step Wall: 126.638, 0.00395235/step, 0.000307405 hours remaining, 109.390625 MB of memory in use. ENERGY: 31520 315.6979 982.7617 1789.1703 40.7306 -17.7380 -1209.6869 87.3068 0.0000 986.4288 2974.6712 108.9538 1988.2424 2985.7634 108.7162 PRESSURE: 31560 0 0 0 0 0 0 0 0 0 GPRESSURE: 31560 0 0 0 0 0 0 0 0 0 PRESSAVG: 31560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31560 CPU: 126.796, 0.0039496/step Wall: 126.796, 0.0039496/step, 0.000263307 hours remaining, 109.390625 MB of memory in use. ENERGY: 31560 304.5551 993.3299 1788.5434 45.8970 -17.8922 -1219.7317 86.1415 0.0000 993.2778 2974.1207 109.7103 1980.8429 2986.5672 108.9978 PRESSURE: 31600 0 0 0 0 0 0 0 0 0 GPRESSURE: 31600 0 0 0 0 0 0 0 0 0 PRESSAVG: 31600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31600 0 0 0 0 0 0 0 0 0 TIMING: 31600 CPU: 126.954, 0.00395257/step Wall: 126.954, 0.00395257/step, 0.000219587 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 31600 322.3879 983.9287 1791.6409 44.7130 -17.0296 -1236.2400 90.5139 0.0000 998.9471 2978.8618 110.3365 1979.9147 2990.7415 109.2852 PRESSURE: 31640 0 0 0 0 0 0 0 0 0 GPRESSURE: 31640 0 0 0 0 0 0 0 0 0 PRESSAVG: 31640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31640 0 0 0 0 0 0 0 0 0 TIMING: 31640 CPU: 127.112, 0.0039476/step Wall: 127.112, 0.0039476/step, 0.000175449 hours remaining, 109.390625 MB of memory in use. ENERGY: 31640 328.7932 980.7214 1798.8059 49.1082 -17.7369 -1237.7878 87.0376 0.0000 990.5818 2979.5236 109.4125 1988.9417 2991.9224 108.7538 PRESSURE: 31680 0 0 0 0 0 0 0 0 0 GPRESSURE: 31680 0 0 0 0 0 0 0 0 0 PRESSAVG: 31680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31680 0 0 0 0 0 0 0 0 0 TIMING: 31680 CPU: 127.271, 0.00397723/step Wall: 127.271, 0.00397723/step, 0.000132574 hours remaining, 109.390625 MB of memory in use. ENERGY: 31680 315.2809 976.3562 1787.9562 52.1872 -17.5234 -1219.5581 89.2854 0.0000 982.5677 2966.5523 108.5273 1983.9846 2978.2666 109.6372 PRESSURE: 31720 0 0 0 0 0 0 0 0 0 GPRESSURE: 31720 0 0 0 0 0 0 0 0 0 PRESSAVG: 31720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31720 0 0 0 0 0 0 0 0 0 TIMING: 31720 CPU: 127.43, 0.00395448/step Wall: 127.43, 0.00395448/step, 8.78772e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 31720 312.8801 995.6837 1789.7381 45.0669 -16.8258 -1217.3213 87.3469 0.0000 966.2970 2962.8655 106.7302 1996.5684 2975.1091 107.9321 PRESSURE: 31760 0 0 0 0 0 0 0 0 0 GPRESSURE: 31760 0 0 0 0 0 0 0 0 0 PRESSAVG: 31760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31760 0 0 0 0 0 0 0 0 0 TIMING: 31760 CPU: 127.588, 0.00395197/step Wall: 127.588, 0.00395197/step, 4.39108e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 31760 324.1312 975.5632 1795.4481 48.8620 -17.3209 -1234.7539 83.9797 0.0000 988.0128 2963.9222 109.1288 1975.9094 2976.0318 108.2732 PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 PRESSAVG: 31800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31800 0 0 0 0 0 0 0 0 0 TIMING: 31800 CPU: 127.745, 0.00394347/step Wall: 127.745, 0.00394347/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 31800 308.6030 952.4120 1791.1741 41.9228 -17.5066 -1207.6554 85.1170 0.0000 1012.9799 2967.0469 111.8865 1954.0670 2980.1775 108.4273 TCL: Setting parameter langevintemp to 112 TCL: Running for 600 steps PRESSURE: 31800 0 0 0 0 0 0 0 0 0 GPRESSURE: 31800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 31800 308.6030 952.4120 1791.1741 41.9228 -17.5066 -1207.6554 85.1170 0.0000 1012.9647 2967.0317 111.8848 1954.0670 2980.1884 111.8848 PRESSURE: 31840 0 0 0 0 0 0 0 0 0 GPRESSURE: 31840 0 0 0 0 0 0 0 0 0 PRESSAVG: 31840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31840 CPU: 127.909, 0.00394885/step Wall: 127.909, 0.00394885/step, 0.000614265 hours remaining, 109.390625 MB of memory in use. ENERGY: 31840 319.7916 971.7535 1799.4235 50.0505 -17.3980 -1224.7487 87.9096 0.0000 986.6725 2973.4546 108.9807 1986.7821 2985.1838 109.2676 PRESSURE: 31880 0 0 0 0 0 0 0 0 0 GPRESSURE: 31880 0 0 0 0 0 0 0 0 0 PRESSAVG: 31880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31880 CPU: 128.067, 0.00394812/step Wall: 128.067, 0.00394812/step, 0.000570284 hours remaining, 109.390625 MB of memory in use. ENERGY: 31880 319.9923 989.5011 1787.2077 50.0324 -17.0954 -1218.7348 86.5789 0.0000 986.1646 2983.6467 108.9246 1997.4821 2995.2892 109.3545 PRESSURE: 31920 0 0 0 0 0 0 0 0 0 GPRESSURE: 31920 0 0 0 0 0 0 0 0 0 PRESSAVG: 31920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31920 CPU: 128.226, 0.00397485/step Wall: 128.226, 0.00397485/step, 0.000529981 hours remaining, 109.390625 MB of memory in use. ENERGY: 31920 316.4264 983.5219 1798.1206 44.4659 -16.6751 -1220.0898 87.0903 0.0000 991.7600 2984.6202 109.5426 1992.8602 2996.0886 109.7050 PRESSURE: 31960 0 0 0 0 0 0 0 0 0 GPRESSURE: 31960 0 0 0 0 0 0 0 0 0 PRESSAVG: 31960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 31960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 31960 CPU: 128.384, 0.003951/step Wall: 128.384, 0.003951/step, 0.000482899 hours remaining, 109.390625 MB of memory in use. ENERGY: 31960 323.6880 967.9282 1798.0049 42.9248 -16.4891 -1214.1328 89.4859 0.0000 1004.2587 2995.6688 110.9232 1991.4101 3008.2481 109.3236 PRESSURE: 32000 0 0 0 0 0 0 0 0 0 GPRESSURE: 32000 0 0 0 0 0 0 0 0 0 PRESSAVG: 32000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32000 CPU: 128.542, 0.00395913/step Wall: 128.542, 0.00395913/step, 0.000439903 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32000 338.1848 981.4454 1778.1116 44.6881 -16.7188 -1216.3955 88.8650 0.0000 1005.4132 3003.5939 111.0507 1998.1807 3015.2019 110.7480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 32000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 32000 WRITING COORDINATES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 32000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 32040 0 0 0 0 0 0 0 0 0 GPRESSURE: 32040 0 0 0 0 0 0 0 0 0 PRESSAVG: 32040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32040 CPU: 128.732, 0.00474838/step Wall: 128.732, 0.00474838/step, 0.000474838 hours remaining, 109.390625 MB of memory in use. ENERGY: 32040 323.7636 1000.3730 1779.1788 45.7648 -16.5696 -1191.8215 85.1368 0.0000 980.5629 3006.3888 108.3059 2025.8258 3018.3573 111.0480 PRESSURE: 32080 0 0 0 0 0 0 0 0 0 GPRESSURE: 32080 0 0 0 0 0 0 0 0 0 PRESSAVG: 32080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32080 CPU: 128.89, 0.00395167/step Wall: 128.89, 0.00395167/step, 0.00035126 hours remaining, 109.390625 MB of memory in use. ENERGY: 32080 314.8563 986.6246 1787.9215 44.7281 -16.8190 -1202.9925 95.3613 0.0000 997.6115 3007.2920 110.1890 2009.6804 3020.2401 111.1375 PRESSURE: 32120 0 0 0 0 0 0 0 0 0 GPRESSURE: 32120 0 0 0 0 0 0 0 0 0 PRESSAVG: 32120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32120 CPU: 129.048, 0.00394948/step Wall: 129.048, 0.00394948/step, 0.000307181 hours remaining, 109.390625 MB of memory in use. ENERGY: 32120 321.6167 1011.1154 1792.7672 47.3349 -17.0344 -1236.6264 96.4359 0.0000 996.3032 3011.9124 110.0445 2015.6092 3023.9342 110.3982 PRESSURE: 32160 0 0 0 0 0 0 0 0 0 GPRESSURE: 32160 0 0 0 0 0 0 0 0 0 PRESSAVG: 32160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32160 CPU: 129.207, 0.0039593/step Wall: 129.207, 0.0039593/step, 0.000263953 hours remaining, 109.390625 MB of memory in use. ENERGY: 32160 333.0752 977.3410 1785.1531 45.8970 -17.1413 -1208.4736 89.3478 0.0000 997.1821 3002.3813 110.1415 2005.1992 3014.3289 110.8247 PRESSURE: 32200 0 0 0 0 0 0 0 0 0 GPRESSURE: 32200 0 0 0 0 0 0 0 0 0 PRESSAVG: 32200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32200 0 0 0 0 0 0 0 0 0 TIMING: 32200 CPU: 129.365, 0.00396942/step Wall: 129.365, 0.00396942/step, 0.000220524 hours remaining, 109.390625 MB of memory in use. ENERGY: 32200 310.8515 995.5086 1783.2290 46.3177 -17.1575 -1213.9854 94.8808 0.0000 1006.9460 3006.5907 111.2200 1999.6448 3018.7804 111.5014 PRESSURE: 32240 0 0 0 0 0 0 0 0 0 GPRESSURE: 32240 0 0 0 0 0 0 0 0 0 PRESSAVG: 32240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32240 0 0 0 0 0 0 0 0 0 TIMING: 32240 CPU: 129.523, 0.00394995/step Wall: 129.523, 0.00394995/step, 0.000175553 hours remaining, 109.390625 MB of memory in use. ENERGY: 32240 312.3018 988.7062 1797.9517 45.1941 -17.8142 -1217.4091 95.5058 0.0000 1011.0366 3015.4728 111.6718 2004.4362 3026.6463 111.5053 LDB: ============= START OF LOAD BALANCING ============== 131.947 LDB: ============== END OF LOAD BALANCING =============== 131.947 LDB: =============== DONE WITH MIGRATION ================ 131.947 PRESSURE: 32280 0 0 0 0 0 0 0 0 0 GPRESSURE: 32280 0 0 0 0 0 0 0 0 0 PRESSAVG: 32280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32280 0 0 0 0 0 0 0 0 0 TIMING: 32280 CPU: 129.682, 0.00396045/step Wall: 129.682, 0.00396045/step, 0.000132015 hours remaining, 109.390625 MB of memory in use. ENERGY: 32280 312.5917 977.3012 1796.9492 47.0598 -17.6035 -1190.1284 86.2561 0.0000 999.3087 3011.7347 110.3764 2012.4260 3021.8404 111.5711 PRESSURE: 32320 0 0 0 0 0 0 0 0 0 GPRESSURE: 32320 0 0 0 0 0 0 0 0 0 PRESSAVG: 32320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32320 0 0 0 0 0 0 0 0 0 TIMING: 32320 CPU: 129.84, 0.0039588/step Wall: 129.84, 0.0039588/step, 8.79733e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 32320 326.3095 993.5507 1790.2610 43.8600 -17.8483 -1208.4133 84.2437 0.0000 998.7046 3010.6679 110.3097 2011.9633 3022.5872 111.0796 LDB: ============= START OF LOAD BALANCING ============== 132.343 LDB: ============== END OF LOAD BALANCING =============== 132.343 LDB: =============== DONE WITH MIGRATION ================ 132.343 PRESSURE: 32360 0 0 0 0 0 0 0 0 0 GPRESSURE: 32360 0 0 0 0 0 0 0 0 0 PRESSAVG: 32360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32360 0 0 0 0 0 0 0 0 0 TIMING: 32360 CPU: 129.998, 0.00395803/step Wall: 129.998, 0.00395803/step, 4.39781e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 32360 316.8552 981.9540 1795.4390 47.5241 -17.8443 -1196.0496 82.3763 0.0000 1004.4845 3014.7391 110.9481 2010.2547 3026.1195 110.9857 PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 PRESSAVG: 32400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32400 0 0 0 0 0 0 0 0 0 TIMING: 32400 CPU: 130.156, 0.00394387/step Wall: 130.156, 0.00394387/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32400 333.1272 966.2731 1781.9381 53.1770 -17.8906 -1209.1939 88.1818 0.0000 1015.1292 3010.7419 112.1238 1995.6127 3022.4681 111.7889 TCL: Setting parameter langevintemp to 113 TCL: Running for 600 steps PRESSURE: 32400 0 0 0 0 0 0 0 0 0 GPRESSURE: 32400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32400 333.1272 966.2731 1781.9381 53.1770 -17.8906 -1209.1939 88.1818 0.0000 1015.1137 3010.7264 112.1221 1995.6127 3022.6100 112.1221 PRESSURE: 32440 0 0 0 0 0 0 0 0 0 GPRESSURE: 32440 0 0 0 0 0 0 0 0 0 PRESSAVG: 32440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32440 CPU: 130.321, 0.0039741/step Wall: 130.321, 0.00397407/step, 0.000618189 hours remaining, 109.390625 MB of memory in use. ENERGY: 32440 318.6908 964.0426 1807.0443 50.8929 -17.5044 -1206.8091 92.5869 0.0000 1005.9080 3014.8520 111.1053 2008.9440 3026.7088 111.1535 PRESSURE: 32480 0 0 0 0 0 0 0 0 0 GPRESSURE: 32480 0 0 0 0 0 0 0 0 0 PRESSAVG: 32480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32480 CPU: 130.479, 0.00394912/step Wall: 130.479, 0.00394915/step, 0.000570432 hours remaining, 109.390625 MB of memory in use. ENERGY: 32480 337.2723 947.5367 1800.2442 41.8381 -17.9907 -1211.6931 85.3230 0.0000 1031.3611 3013.8915 113.9167 1982.5304 3026.7563 111.6127 PRESSURE: 32520 0 0 0 0 0 0 0 0 0 GPRESSURE: 32520 0 0 0 0 0 0 0 0 0 PRESSAVG: 32520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32520 CPU: 130.637, 0.00395215/step Wall: 130.637, 0.00395215/step, 0.000526954 hours remaining, 109.390625 MB of memory in use. ENERGY: 32520 318.5967 1015.6787 1788.9573 44.5523 -17.3359 -1229.0672 85.9208 0.0000 1012.0365 3019.3390 111.7822 2007.3025 3031.9827 111.6953 PRESSURE: 32560 0 0 0 0 0 0 0 0 0 GPRESSURE: 32560 0 0 0 0 0 0 0 0 0 PRESSAVG: 32560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32560 CPU: 130.795, 0.00394672/step Wall: 130.795, 0.00394672/step, 0.000482377 hours remaining, 109.390625 MB of memory in use. ENERGY: 32560 320.4548 976.6630 1799.3520 51.2196 -16.9892 -1212.2745 86.0818 0.0000 1009.1310 3013.6384 111.4613 2004.5075 3025.8506 111.3978 PRESSURE: 32600 0 0 0 0 0 0 0 0 0 GPRESSURE: 32600 0 0 0 0 0 0 0 0 0 PRESSAVG: 32600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32600 CPU: 130.953, 0.0039503/step Wall: 130.953, 0.0039503/step, 0.000438923 hours remaining, 109.390625 MB of memory in use. ENERGY: 32600 324.5793 981.1692 1790.6346 43.4396 -16.8500 -1229.7167 95.0126 0.0000 1039.4211 3027.6898 114.8070 1988.2687 3040.4383 111.6456 PRESSURE: 32640 0 0 0 0 0 0 0 0 0 GPRESSURE: 32640 0 0 0 0 0 0 0 0 0 PRESSAVG: 32640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32640 CPU: 131.111, 0.00395092/step Wall: 131.111, 0.00395092/step, 0.000395092 hours remaining, 109.390625 MB of memory in use. ENERGY: 32640 328.9607 982.4765 1803.9787 39.0050 -17.0697 -1219.5938 92.3470 0.0000 1012.4285 3022.5328 111.8255 2010.1043 3035.5390 111.8732 PRESSURE: 32680 0 0 0 0 0 0 0 0 0 GPRESSURE: 32680 0 0 0 0 0 0 0 0 0 PRESSAVG: 32680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32680 CPU: 131.27, 0.0039764/step Wall: 131.27, 0.0039764/step, 0.000353458 hours remaining, 109.390625 MB of memory in use. ENERGY: 32680 311.1508 982.1689 1802.7154 49.6309 -16.8559 -1208.8360 95.1073 0.0000 1017.0903 3032.1715 112.3405 2015.0812 3045.3908 111.3745 PRESSURE: 32720 0 0 0 0 0 0 0 0 0 GPRESSURE: 32720 0 0 0 0 0 0 0 0 0 PRESSAVG: 32720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32720 CPU: 131.428, 0.00394958/step Wall: 131.428, 0.00394958/step, 0.000307189 hours remaining, 109.390625 MB of memory in use. ENERGY: 32720 331.6822 984.9419 1793.1986 48.1085 -17.3392 -1219.9200 92.6932 0.0000 1020.6537 3034.0188 112.7340 2013.3651 3045.3782 111.8949 PRESSURE: 32760 0 0 0 0 0 0 0 0 0 GPRESSURE: 32760 0 0 0 0 0 0 0 0 0 PRESSAVG: 32760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 32760 CPU: 131.586, 0.00395025/step Wall: 131.586, 0.00395025/step, 0.00026335 hours remaining, 109.390625 MB of memory in use. ENERGY: 32760 321.5020 1002.7563 1788.6348 49.0078 -17.4529 -1210.8656 93.0428 0.0000 1011.5181 3038.1434 111.7250 2026.6253 3050.1114 113.2607 PRESSURE: 32800 0 0 0 0 0 0 0 0 0 GPRESSURE: 32800 0 0 0 0 0 0 0 0 0 PRESSAVG: 32800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32800 0 0 0 0 0 0 0 0 0 TIMING: 32800 CPU: 131.744, 0.00394962/step Wall: 131.744, 0.00394962/step, 0.000219424 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 32800 322.1955 970.3907 1805.4603 45.8510 -16.8568 -1216.0118 87.7877 0.0000 1043.4643 3042.2808 115.2535 1998.8165 3054.3711 113.0021 PRESSURE: 32840 0 0 0 0 0 0 0 0 0 GPRESSURE: 32840 0 0 0 0 0 0 0 0 0 PRESSAVG: 32840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32840 0 0 0 0 0 0 0 0 0 TIMING: 32840 CPU: 131.902, 0.00395228/step Wall: 131.902, 0.00395228/step, 0.000175657 hours remaining, 109.390625 MB of memory in use. ENERGY: 32840 335.1096 993.1853 1803.4867 44.6316 -16.5877 -1211.8832 84.1385 0.0000 1012.9087 3044.9894 111.8786 2032.0807 3056.5702 113.2720 PRESSURE: 32880 0 0 0 0 0 0 0 0 0 GPRESSURE: 32880 0 0 0 0 0 0 0 0 0 PRESSAVG: 32880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32880 0 0 0 0 0 0 0 0 0 TIMING: 32880 CPU: 132.06, 0.00394897/step Wall: 132.06, 0.00394897/step, 0.000131632 hours remaining, 109.390625 MB of memory in use. ENERGY: 32880 310.2895 1001.9313 1789.2575 45.5592 -16.7765 -1223.7738 90.9760 0.0000 1043.1846 3040.6478 115.2226 1997.4632 3055.1950 112.2612 PRESSURE: 32920 0 0 0 0 0 0 0 0 0 GPRESSURE: 32920 0 0 0 0 0 0 0 0 0 PRESSAVG: 32920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32920 0 0 0 0 0 0 0 0 0 TIMING: 32920 CPU: 132.219, 0.00396792/step Wall: 132.219, 0.0039679/step, 8.81755e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 32920 316.4969 990.2731 1801.2333 44.9777 -15.8553 -1206.6194 92.6999 0.0000 1011.6405 3034.8467 111.7385 2023.2061 3047.2931 112.3662 PRESSURE: 32960 0 0 0 0 0 0 0 0 0 GPRESSURE: 32960 0 0 0 0 0 0 0 0 0 PRESSAVG: 32960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 32960 0 0 0 0 0 0 0 0 0 TIMING: 32960 CPU: 132.377, 0.00395268/step Wall: 132.377, 0.0039527/step, 4.39189e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 32960 315.8647 1009.6722 1781.9758 46.8633 -17.1047 -1215.5318 86.0949 0.0000 1036.1400 3043.9743 114.4445 2007.8344 3055.6283 112.4472 PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 PRESSAVG: 33000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33000 0 0 0 0 0 0 0 0 0 TIMING: 33000 CPU: 132.535, 0.0039518/step Wall: 132.535, 0.0039518/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 33000 325.1084 1007.2778 1795.0039 41.0967 -17.4435 -1205.9618 85.2108 0.0000 1021.4818 3051.7741 112.8255 2030.2923 3063.6308 113.7351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 33000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 33000 WRITING COORDINATES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 33000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 114 TCL: Running for 600 steps PRESSURE: 33000 0 0 0 0 0 0 0 0 0 GPRESSURE: 33000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 33000 325.1084 1007.2778 1795.0039 41.0967 -17.4435 -1205.9618 85.2108 0.0000 1021.4663 3051.7586 112.8238 2030.2923 3063.3840 112.8238 PRESSURE: 33040 0 0 0 0 0 0 0 0 0 GPRESSURE: 33040 0 0 0 0 0 0 0 0 0 PRESSAVG: 33040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33040 CPU: 132.74, 0.00394975/step Wall: 132.74, 0.00394975/step, 0.000614405 hours remaining, 109.390625 MB of memory in use. ENERGY: 33040 327.7369 994.6933 1808.0775 47.6324 -17.1962 -1216.1825 85.8400 0.0000 1028.5813 3059.1826 113.6097 2030.6013 3072.4353 113.3455 PRESSURE: 33080 0 0 0 0 0 0 0 0 0 GPRESSURE: 33080 0 0 0 0 0 0 0 0 0 PRESSAVG: 33080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33080 CPU: 132.898, 0.0039524/step Wall: 132.898, 0.0039524/step, 0.000570902 hours remaining, 109.390625 MB of memory in use. ENERGY: 33080 322.8708 1007.1703 1788.0731 47.5549 -16.9450 -1198.4224 83.1642 0.0000 1024.3997 3057.8656 113.1478 2033.4659 3071.2135 113.8924 PRESSURE: 33120 0 0 0 0 0 0 0 0 0 GPRESSURE: 33120 0 0 0 0 0 0 0 0 0 PRESSAVG: 33120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33120 CPU: 133.056, 0.0039488/step Wall: 133.056, 0.0039488/step, 0.000526507 hours remaining, 109.390625 MB of memory in use. ENERGY: 33120 316.9711 1003.8873 1789.1909 44.6903 -16.9964 -1215.7967 88.9267 0.0000 1049.4309 3060.3041 115.9126 2010.8732 3073.1218 113.6711 PRESSURE: 33160 0 0 0 0 0 0 0 0 0 GPRESSURE: 33160 0 0 0 0 0 0 0 0 0 PRESSAVG: 33160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33160 CPU: 133.214, 0.00395915/step Wall: 133.214, 0.00395915/step, 0.000483896 hours remaining, 109.390625 MB of memory in use. ENERGY: 33160 337.9272 1009.8582 1785.1628 44.8985 -17.2420 -1222.5574 91.2572 0.0000 1030.3742 3059.6787 113.8077 2029.3045 3071.2880 113.8791 PRESSURE: 33200 0 0 0 0 0 0 0 0 0 GPRESSURE: 33200 0 0 0 0 0 0 0 0 0 PRESSAVG: 33200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33200 CPU: 133.373, 0.00396615/step Wall: 133.373, 0.00396613/step, 0.000440681 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33200 309.5510 1006.3083 1798.7883 43.0242 -16.7858 -1218.7550 87.5935 0.0000 1043.2319 3052.9563 115.2279 2009.7244 3065.3359 114.0776 PRESSURE: 33240 0 0 0 0 0 0 0 0 0 GPRESSURE: 33240 0 0 0 0 0 0 0 0 0 PRESSAVG: 33240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33240 CPU: 133.531, 0.00395392/step Wall: 133.531, 0.00395395/step, 0.000395395 hours remaining, 109.390625 MB of memory in use. ENERGY: 33240 322.3449 991.9040 1792.2829 45.1185 -17.7918 -1195.2573 85.4825 0.0000 1030.8040 3054.8877 113.8552 2024.0837 3066.4786 113.7338 PRESSURE: 33280 0 0 0 0 0 0 0 0 0 GPRESSURE: 33280 0 0 0 0 0 0 0 0 0 PRESSAVG: 33280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33280 CPU: 133.689, 0.00395058/step Wall: 133.689, 0.00395058/step, 0.000351162 hours remaining, 109.390625 MB of memory in use. ENERGY: 33280 319.1629 980.9805 1788.4061 43.8656 -17.7779 -1183.4021 87.8278 0.0000 1043.3338 3062.3967 115.2391 2019.0629 3075.0610 113.9045 PRESSURE: 33320 0 0 0 0 0 0 0 0 0 GPRESSURE: 33320 0 0 0 0 0 0 0 0 0 PRESSAVG: 33320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33320 CPU: 133.847, 0.00394845/step Wall: 133.847, 0.00394845/step, 0.000307102 hours remaining, 109.390625 MB of memory in use. ENERGY: 33320 326.7900 1007.3565 1793.0629 48.2734 -17.6601 -1203.1792 85.5217 0.0000 1017.7239 3057.8891 112.4104 2040.1652 3070.5300 114.2566 PRESSURE: 33360 0 0 0 0 0 0 0 0 0 GPRESSURE: 33360 0 0 0 0 0 0 0 0 0 PRESSAVG: 33360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33360 CPU: 134.005, 0.0039506/step Wall: 134.005, 0.0039506/step, 0.000263373 hours remaining, 109.390625 MB of memory in use. ENERGY: 33360 340.0100 1012.2361 1788.5081 44.4894 -17.5452 -1223.3745 80.6775 0.0000 1032.1761 3057.1776 114.0067 2025.0015 3069.9866 113.9759 PRESSURE: 33400 0 0 0 0 0 0 0 0 0 GPRESSURE: 33400 0 0 0 0 0 0 0 0 0 PRESSAVG: 33400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33400 0 0 0 0 0 0 0 0 0 TIMING: 33400 CPU: 134.163, 0.00395062/step Wall: 134.163, 0.00395062/step, 0.000219479 hours remaining, 109.390625 MB of memory in use. ENERGY: 33400 319.4946 989.9621 1788.2482 40.0607 -17.8672 -1199.0595 87.1649 0.0000 1035.3892 3043.3930 114.3616 2008.0038 3056.2334 113.3049 PRESSURE: 33440 0 0 0 0 0 0 0 0 0 GPRESSURE: 33440 0 0 0 0 0 0 0 0 0 PRESSAVG: 33440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33440 0 0 0 0 0 0 0 0 0 TIMING: 33440 CPU: 134.322, 0.00397575/step Wall: 134.322, 0.00397575/step, 0.0001767 hours remaining, 109.390625 MB of memory in use. ENERGY: 33440 317.5885 1007.4255 1795.3285 48.1412 -17.4650 -1221.2330 88.2495 0.0000 1026.7889 3044.8240 113.4117 2018.0351 3058.1557 112.3179 PRESSURE: 33480 0 0 0 0 0 0 0 0 0 GPRESSURE: 33480 0 0 0 0 0 0 0 0 0 PRESSAVG: 33480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33480 0 0 0 0 0 0 0 0 0 TIMING: 33480 CPU: 134.48, 0.00395142/step Wall: 134.48, 0.00395142/step, 0.000131714 hours remaining, 109.390625 MB of memory in use. ENERGY: 33480 309.6037 999.1961 1808.8242 47.1486 -17.1442 -1213.6206 89.5299 0.0000 1012.7119 3036.2495 111.8568 2023.5376 3048.7644 112.3266 PRESSURE: 33520 0 0 0 0 0 0 0 0 0 GPRESSURE: 33520 0 0 0 0 0 0 0 0 0 PRESSAVG: 33520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33520 0 0 0 0 0 0 0 0 0 TIMING: 33520 CPU: 134.638, 0.00395797/step Wall: 134.638, 0.00395797/step, 8.7955e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 33520 324.4958 998.7271 1789.6270 41.1481 -17.3871 -1219.9983 90.3210 0.0000 1037.2899 3044.2236 114.5716 2006.9337 3056.5030 112.6593 PRESSURE: 33560 0 0 0 0 0 0 0 0 0 GPRESSURE: 33560 0 0 0 0 0 0 0 0 0 PRESSAVG: 33560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33560 0 0 0 0 0 0 0 0 0 TIMING: 33560 CPU: 134.796, 0.00395175/step Wall: 134.796, 0.00395175/step, 4.39083e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 33560 312.7065 1005.1338 1803.6588 46.5975 -17.5967 -1222.4925 89.2936 0.0000 1029.0864 3046.3874 113.6655 2017.3010 3059.2403 113.5166 PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 PRESSAVG: 33600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33600 0 0 0 0 0 0 0 0 0 TIMING: 33600 CPU: 134.954, 0.00394353/step Wall: 134.954, 0.00394353/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33600 313.6753 988.5044 1787.9985 43.9521 -17.9416 -1191.6171 86.6634 0.0000 1033.2272 3044.4622 114.1228 2011.2350 3057.8105 112.9126 TCL: Setting parameter langevintemp to 115 TCL: Running for 600 steps PRESSURE: 33600 0 0 0 0 0 0 0 0 0 GPRESSURE: 33600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 33600 313.6753 988.5044 1787.9985 43.9521 -17.9416 -1191.6171 86.6634 0.0000 1033.2121 3044.4470 114.1212 2011.2350 3057.1960 114.1212 PRESSURE: 33640 0 0 0 0 0 0 0 0 0 GPRESSURE: 33640 0 0 0 0 0 0 0 0 0 PRESSAVG: 33640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33640 CPU: 135.118, 0.0039473/step Wall: 135.118, 0.0039473/step, 0.000614024 hours remaining, 109.390625 MB of memory in use. ENERGY: 33640 333.3126 986.6438 1812.0770 46.7037 -17.4876 -1225.5229 86.3012 0.0000 1032.8985 3054.9264 114.0865 2022.0279 3067.2807 113.3083 PRESSURE: 33680 0 0 0 0 0 0 0 0 0 GPRESSURE: 33680 0 0 0 0 0 0 0 0 0 PRESSAVG: 33680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33680 CPU: 135.28, 0.00404805/step Wall: 135.28, 0.00404805/step, 0.000584718 hours remaining, 109.390625 MB of memory in use. ENERGY: 33680 326.8481 984.7289 1801.7348 43.6342 -17.0420 -1212.2564 89.0633 0.0000 1041.4955 3058.2064 115.0361 2016.7109 3070.4836 113.1429 PRESSURE: 33720 0 0 0 0 0 0 0 0 0 GPRESSURE: 33720 0 0 0 0 0 0 0 0 0 PRESSAVG: 33720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33720 CPU: 135.438, 0.00395095/step Wall: 135.438, 0.00395095/step, 0.000526794 hours remaining, 109.390625 MB of memory in use. ENERGY: 33720 318.4337 995.3705 1792.0214 43.5695 -16.6572 -1209.5125 88.4806 0.0000 1046.9327 3058.6388 115.6366 2011.7061 3071.7225 113.8689 PRESSURE: 33760 0 0 0 0 0 0 0 0 0 GPRESSURE: 33760 0 0 0 0 0 0 0 0 0 PRESSAVG: 33760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33760 CPU: 135.596, 0.00395463/step Wall: 135.596, 0.00395463/step, 0.000483343 hours remaining, 109.390625 MB of memory in use. ENERGY: 33760 342.5770 995.1747 1789.5857 46.7812 -17.2476 -1205.7587 88.7338 0.0000 1030.7671 3070.6131 113.8511 2039.8460 3082.4834 113.8449 PRESSURE: 33800 0 0 0 0 0 0 0 0 0 GPRESSURE: 33800 0 0 0 0 0 0 0 0 0 PRESSAVG: 33800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33800 CPU: 135.754, 0.00395205/step Wall: 135.754, 0.00395205/step, 0.000439117 hours remaining, 109.390625 MB of memory in use. ENERGY: 33800 329.7988 1007.0987 1784.7957 48.1931 -16.8500 -1202.7848 85.9720 0.0000 1027.3600 3063.5835 113.4748 2036.2235 3074.8579 113.8934 PRESSURE: 33840 0 0 0 0 0 0 0 0 0 GPRESSURE: 33840 0 0 0 0 0 0 0 0 0 PRESSAVG: 33840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33840 CPU: 135.912, 0.0039501/step Wall: 135.912, 0.0039501/step, 0.00039501 hours remaining, 109.390625 MB of memory in use. ENERGY: 33840 316.4365 1006.7461 1801.7840 50.8159 -16.3780 -1199.5858 90.6695 0.0000 1017.6759 3068.1641 112.4051 2050.4882 3080.1344 114.1021 PRESSURE: 33880 0 0 0 0 0 0 0 0 0 GPRESSURE: 33880 0 0 0 0 0 0 0 0 0 PRESSAVG: 33880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33880 CPU: 136.07, 0.00395263/step Wall: 136.07, 0.00395263/step, 0.000351345 hours remaining, 109.390625 MB of memory in use. ENERGY: 33880 336.6273 1017.5504 1784.7720 42.9657 -16.5134 -1222.0004 92.6439 0.0000 1036.1413 3072.1868 114.4447 2036.0455 3085.5133 114.0265 PRESSURE: 33920 0 0 0 0 0 0 0 0 0 GPRESSURE: 33920 0 0 0 0 0 0 0 0 0 PRESSAVG: 33920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33920 CPU: 136.228, 0.00395957/step Wall: 136.228, 0.00395957/step, 0.000307967 hours remaining, 109.390625 MB of memory in use. ENERGY: 33920 332.7950 995.0101 1800.9293 46.9316 -15.9429 -1225.7464 92.9342 0.0000 1043.5639 3070.4748 115.2645 2026.9109 3082.3949 113.9415 PRESSURE: 33960 0 0 0 0 0 0 0 0 0 GPRESSURE: 33960 0 0 0 0 0 0 0 0 0 PRESSAVG: 33960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 33960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 33960 CPU: 136.387, 0.00396582/step Wall: 136.387, 0.00396582/step, 0.000264388 hours remaining, 109.390625 MB of memory in use. ENERGY: 33960 333.7865 1002.0176 1801.5200 52.2964 -15.8658 -1206.8542 90.5815 0.0000 1019.7383 3077.2204 112.6329 2057.4821 3088.4789 114.9395 PRESSURE: 34000 0 0 0 0 0 0 0 0 0 GPRESSURE: 34000 0 0 0 0 0 0 0 0 0 PRESSAVG: 34000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34000 0 0 0 0 0 0 0 0 0 TIMING: 34000 CPU: 136.545, 0.00396068/step Wall: 136.545, 0.00396068/step, 0.000220038 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34000 332.6467 991.5494 1799.9848 44.9044 -17.2380 -1207.6514 87.3043 0.0000 1058.6679 3090.1681 116.9328 2031.5002 3103.0172 115.0752 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 34000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 34000 WRITING COORDINATES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 34000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 34040 0 0 0 0 0 0 0 0 0 GPRESSURE: 34040 0 0 0 0 0 0 0 0 0 PRESSAVG: 34040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34040 0 0 0 0 0 0 0 0 0 TIMING: 34040 CPU: 136.74, 0.00486035/step Wall: 136.74, 0.00486035/step, 0.000216016 hours remaining, 109.390625 MB of memory in use. ENERGY: 34040 328.5316 1019.9431 1796.7274 50.0511 -16.9966 -1222.8134 90.0281 0.0000 1052.6031 3098.0744 116.2629 2045.4713 3110.4177 116.2489 PRESSURE: 34080 0 0 0 0 0 0 0 0 0 GPRESSURE: 34080 0 0 0 0 0 0 0 0 0 PRESSAVG: 34080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34080 0 0 0 0 0 0 0 0 0 TIMING: 34080 CPU: 136.898, 0.00395095/step Wall: 136.898, 0.00395095/step, 0.000131698 hours remaining, 109.390625 MB of memory in use. ENERGY: 34080 328.6642 1032.3374 1811.4991 47.6774 -16.7332 -1226.4071 91.8627 0.0000 1032.2803 3101.1808 114.0182 2068.9005 3112.8023 115.7487 PRESSURE: 34120 0 0 0 0 0 0 0 0 0 GPRESSURE: 34120 0 0 0 0 0 0 0 0 0 PRESSAVG: 34120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34120 0 0 0 0 0 0 0 0 0 TIMING: 34120 CPU: 137.056, 0.00394993/step Wall: 137.056, 0.00394993/step, 8.77762e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 34120 323.0837 1001.4095 1790.4866 45.6485 -17.3267 -1207.0735 89.0676 0.0000 1061.5504 3086.8461 117.2512 2025.2957 3100.7095 115.6360 PRESSURE: 34160 0 0 0 0 0 0 0 0 0 GPRESSURE: 34160 0 0 0 0 0 0 0 0 0 PRESSAVG: 34160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34160 0 0 0 0 0 0 0 0 0 TIMING: 34160 CPU: 137.214, 0.00395229/step Wall: 137.214, 0.00395229/step, 4.39144e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 34160 329.9788 1021.2424 1788.9509 47.6506 -17.9357 -1222.0431 94.6752 0.0000 1054.4112 3096.9302 116.4626 2042.5190 3109.9830 115.2886 PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 PRESSAVG: 34200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34200 0 0 0 0 0 0 0 0 0 TIMING: 34200 CPU: 137.373, 0.00397273/step Wall: 137.373, 0.00397273/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 34200 314.0856 1017.4711 1793.0776 46.6094 -17.5589 -1190.3051 88.7859 0.0000 1045.8287 3097.9943 115.5147 2052.1656 3110.9826 115.0081 TCL: Setting parameter langevintemp to 116 TCL: Running for 600 steps PRESSURE: 34200 0 0 0 0 0 0 0 0 0 GPRESSURE: 34200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 34200 314.0856 1017.4711 1793.0776 46.6094 -17.5589 -1190.3051 88.7859 0.0000 1045.8124 3097.9780 115.5129 2052.1656 3110.8751 115.5129 PRESSURE: 34240 0 0 0 0 0 0 0 0 0 GPRESSURE: 34240 0 0 0 0 0 0 0 0 0 PRESSAVG: 34240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34240 CPU: 137.537, 0.0039487/step Wall: 137.537, 0.0039487/step, 0.000614242 hours remaining, 109.390625 MB of memory in use. ENERGY: 34240 330.3222 1022.0093 1797.9802 44.9196 -17.6341 -1227.8109 82.1662 0.0000 1062.8290 3094.7814 117.3924 2031.9524 3108.4865 116.3616 PRESSURE: 34280 0 0 0 0 0 0 0 0 0 GPRESSURE: 34280 0 0 0 0 0 0 0 0 0 PRESSAVG: 34280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34280 CPU: 137.694, 0.0039481/step Wall: 137.694, 0.0039481/step, 0.000570282 hours remaining, 109.390625 MB of memory in use. ENERGY: 34280 328.4172 1025.7296 1807.5582 42.5389 -16.8083 -1211.8998 84.0534 0.0000 1044.7938 3104.3829 115.4004 2059.5891 3116.7646 116.2367 PRESSURE: 34320 0 0 0 0 0 0 0 0 0 GPRESSURE: 34320 0 0 0 0 0 0 0 0 0 PRESSAVG: 34320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34320 CPU: 137.852, 0.00395035/step Wall: 137.852, 0.00395035/step, 0.000526713 hours remaining, 109.390625 MB of memory in use. ENERGY: 34320 337.7842 1015.7796 1807.5997 43.6844 -17.1809 -1216.2901 85.0154 0.0000 1046.4556 3102.8478 115.5839 2056.3922 3115.6832 115.7366 PRESSURE: 34360 0 0 0 0 0 0 0 0 0 GPRESSURE: 34360 0 0 0 0 0 0 0 0 0 PRESSAVG: 34360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34360 CPU: 138.011, 0.0039521/step Wall: 138.011, 0.0039521/step, 0.000483035 hours remaining, 109.390625 MB of memory in use. ENERGY: 34360 344.3879 1032.4537 1799.9212 47.5926 -16.9307 -1224.5000 88.4802 0.0000 1039.4182 3110.8231 114.8066 2071.4048 3122.8354 116.0533 PRESSURE: 34400 0 0 0 0 0 0 0 0 0 GPRESSURE: 34400 0 0 0 0 0 0 0 0 0 PRESSAVG: 34400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34400 CPU: 138.169, 0.00395103/step Wall: 138.169, 0.00395103/step, 0.000439003 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34400 316.5919 1017.3927 1800.3137 47.3433 -17.3530 -1190.9047 81.6155 0.0000 1050.3538 3105.3531 116.0145 2054.9994 3118.1945 117.2018 PRESSURE: 34440 0 0 0 0 0 0 0 0 0 GPRESSURE: 34440 0 0 0 0 0 0 0 0 0 PRESSAVG: 34440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34440 CPU: 138.329, 0.00400605/step Wall: 138.329, 0.00400605/step, 0.000400605 hours remaining, 109.390625 MB of memory in use. ENERGY: 34440 337.2243 998.7495 1791.6176 42.5728 -17.3468 -1196.9122 87.7220 0.0000 1058.9507 3102.5779 116.9641 2043.6272 3115.9120 116.2577 PRESSURE: 34480 0 0 0 0 0 0 0 0 0 GPRESSURE: 34480 0 0 0 0 0 0 0 0 0 PRESSAVG: 34480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34480 CPU: 138.488, 0.00398345/step Wall: 138.488, 0.00398345/step, 0.000354084 hours remaining, 109.390625 MB of memory in use. ENERGY: 34480 328.5923 1007.8427 1802.0854 43.8508 -17.5333 -1219.0215 89.8547 0.0000 1063.3648 3099.0360 117.4516 2035.6711 3111.7018 117.0101 PRESSURE: 34520 0 0 0 0 0 0 0 0 0 GPRESSURE: 34520 0 0 0 0 0 0 0 0 0 PRESSAVG: 34520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34520 CPU: 138.646, 0.00395368/step Wall: 138.646, 0.00395368/step, 0.000307508 hours remaining, 109.390625 MB of memory in use. ENERGY: 34520 326.4183 1029.3444 1792.6514 43.6888 -16.8812 -1229.1930 99.9918 0.0000 1049.0488 3095.0692 115.8704 2046.0204 3107.6126 115.6862 PRESSURE: 34560 0 0 0 0 0 0 0 0 0 GPRESSURE: 34560 0 0 0 0 0 0 0 0 0 PRESSAVG: 34560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34560 CPU: 138.804, 0.00395193/step Wall: 138.804, 0.00395193/step, 0.000263462 hours remaining, 109.390625 MB of memory in use. ENERGY: 34560 322.9075 1007.3138 1805.4975 45.4800 -16.6395 -1211.4709 98.6025 0.0000 1038.0225 3089.7134 114.6525 2051.6909 3102.6265 115.2825 PRESSURE: 34600 0 0 0 0 0 0 0 0 0 GPRESSURE: 34600 0 0 0 0 0 0 0 0 0 PRESSAVG: 34600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34600 0 0 0 0 0 0 0 0 0 TIMING: 34600 CPU: 138.962, 0.00395197/step Wall: 138.962, 0.00395197/step, 0.000219554 hours remaining, 109.390625 MB of memory in use. ENERGY: 34600 320.2004 1016.0244 1809.5537 42.9278 -16.3738 -1227.4427 90.7870 0.0000 1060.6639 3096.3407 117.1533 2035.6768 3109.1175 115.7009 PRESSURE: 34640 0 0 0 0 0 0 0 0 0 GPRESSURE: 34640 0 0 0 0 0 0 0 0 0 PRESSAVG: 34640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34640 0 0 0 0 0 0 0 0 0 TIMING: 34640 CPU: 139.121, 0.00395148/step Wall: 139.121, 0.00395148/step, 0.000175621 hours remaining, 109.390625 MB of memory in use. ENERGY: 34640 334.3179 1024.4371 1795.9161 48.2169 -16.7724 -1220.2501 85.6733 0.0000 1042.9450 3094.4838 115.1962 2051.5388 3105.4176 115.6162 PRESSURE: 34680 0 0 0 0 0 0 0 0 0 GPRESSURE: 34680 0 0 0 0 0 0 0 0 0 PRESSAVG: 34680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34680 0 0 0 0 0 0 0 0 0 TIMING: 34680 CPU: 139.28, 0.00398088/step Wall: 139.28, 0.00398085/step, 0.000132695 hours remaining, 109.390625 MB of memory in use. ENERGY: 34680 317.9054 1019.8444 1784.8093 48.7200 -16.8906 -1190.5598 86.8895 0.0000 1049.0215 3099.7397 115.8673 2050.7182 3111.9898 115.3235 PRESSURE: 34720 0 0 0 0 0 0 0 0 0 GPRESSURE: 34720 0 0 0 0 0 0 0 0 0 PRESSAVG: 34720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34720 0 0 0 0 0 0 0 0 0 TIMING: 34720 CPU: 139.438, 0.00394837/step Wall: 139.438, 0.0039484/step, 8.77421e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 34720 333.8325 1017.3430 1781.2307 47.6312 -18.3307 -1207.2998 93.2012 0.0000 1062.0019 3109.6099 117.3011 2047.6080 3121.8139 116.6691 PRESSURE: 34760 0 0 0 0 0 0 0 0 0 GPRESSURE: 34760 0 0 0 0 0 0 0 0 0 PRESSAVG: 34760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34760 0 0 0 0 0 0 0 0 0 TIMING: 34760 CPU: 139.596, 0.00395058/step Wall: 139.596, 0.00395058/step, 4.38953e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 34760 347.1128 1008.2749 1800.7407 47.3650 -17.6584 -1218.8191 99.0949 0.0000 1046.5632 3112.6741 115.5958 2066.1109 3123.9632 116.0286 PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 PRESSAVG: 34800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34800 0 0 0 0 0 0 0 0 0 TIMING: 34800 CPU: 139.754, 0.00394467/step Wall: 139.753, 0.00394467/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34800 329.1390 1027.6551 1797.5474 47.8889 -17.3820 -1212.8682 94.8711 0.0000 1036.3813 3103.2326 114.4712 2066.8513 3116.7720 116.0781 TCL: Setting parameter langevintemp to 117 TCL: Running for 600 steps PRESSURE: 34800 0 0 0 0 0 0 0 0 0 GPRESSURE: 34800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 34800 329.1390 1027.6551 1797.5474 47.8889 -17.3820 -1212.8682 94.8711 0.0000 1036.3649 3103.2162 114.4694 2066.8514 3115.9476 114.4694 PRESSURE: 34840 0 0 0 0 0 0 0 0 0 GPRESSURE: 34840 0 0 0 0 0 0 0 0 0 PRESSAVG: 34840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34840 CPU: 139.917, 0.00394975/step Wall: 139.917, 0.00394975/step, 0.000614405 hours remaining, 109.390625 MB of memory in use. ENERGY: 34840 323.8395 989.5049 1806.9610 46.5201 -17.2134 -1196.2543 85.8594 0.0000 1052.5005 3091.7178 116.2516 2039.2173 3104.5018 115.8744 PRESSURE: 34880 0 0 0 0 0 0 0 0 0 GPRESSURE: 34880 0 0 0 0 0 0 0 0 0 PRESSAVG: 34880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34880 CPU: 140.075, 0.00395238/step Wall: 140.075, 0.00395235/step, 0.000570896 hours remaining, 109.390625 MB of memory in use. ENERGY: 34880 330.9643 1022.7888 1787.9786 50.4946 -17.8108 -1210.1144 84.8525 0.0000 1046.1494 3095.3031 115.5501 2049.1537 3107.3113 115.5364 PRESSURE: 34920 0 0 0 0 0 0 0 0 0 GPRESSURE: 34920 0 0 0 0 0 0 0 0 0 PRESSAVG: 34920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34920 CPU: 140.233, 0.00395587/step Wall: 140.233, 0.00395589/step, 0.000527453 hours remaining, 109.390625 MB of memory in use. ENERGY: 34920 317.6468 1019.5580 1807.1196 46.0423 -17.7145 -1210.8493 85.2088 0.0000 1060.4169 3107.4284 117.1260 2047.0115 3120.3091 116.4609 PRESSURE: 34960 0 0 0 0 0 0 0 0 0 GPRESSURE: 34960 0 0 0 0 0 0 0 0 0 PRESSAVG: 34960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 34960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 34960 CPU: 140.392, 0.00397108/step Wall: 140.392, 0.00397108/step, 0.000485354 hours remaining, 109.390625 MB of memory in use. ENERGY: 34960 341.7704 995.8123 1799.3062 47.5092 -17.8360 -1219.9006 91.4872 0.0000 1071.9885 3110.1373 118.4041 2038.1488 3121.9855 116.4057 PRESSURE: 35000 0 0 0 0 0 0 0 0 0 GPRESSURE: 35000 0 0 0 0 0 0 0 0 0 PRESSAVG: 35000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35000 CPU: 140.551, 0.00395958/step Wall: 140.551, 0.00395958/step, 0.000439953 hours remaining, 109.390625 MB of memory in use. ENERGY: 35000 327.0523 1011.1876 1804.4244 45.3046 -17.5598 -1212.4346 88.3671 0.0000 1073.7317 3120.0733 118.5967 2046.3416 3133.0766 117.5723 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 35040 0 0 0 0 0 0 0 0 0 GPRESSURE: 35040 0 0 0 0 0 0 0 0 0 PRESSAVG: 35040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35040 CPU: 140.802, 0.00628582/step Wall: 140.802, 0.00628582/step, 0.000628582 hours remaining, 109.390625 MB of memory in use. ENERGY: 35040 338.6891 1013.0248 1793.0042 44.5512 -17.7479 -1208.8519 93.5334 0.0000 1050.2631 3106.4660 116.0045 2056.2029 3120.3749 116.7612 PRESSURE: 35080 0 0 0 0 0 0 0 0 0 GPRESSURE: 35080 0 0 0 0 0 0 0 0 0 PRESSAVG: 35080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35080 CPU: 140.96, 0.00395063/step Wall: 140.96, 0.00395063/step, 0.000351167 hours remaining, 109.390625 MB of memory in use. ENERGY: 35080 333.1143 1016.1795 1814.6156 47.6272 -17.8837 -1215.7142 92.5395 0.0000 1050.2420 3120.7202 116.0021 2070.4782 3133.6341 116.5488 PRESSURE: 35120 0 0 0 0 0 0 0 0 0 GPRESSURE: 35120 0 0 0 0 0 0 0 0 0 PRESSAVG: 35120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35120 CPU: 141.118, 0.003951/step Wall: 141.118, 0.003951/step, 0.0003073 hours remaining, 109.390625 MB of memory in use. ENERGY: 35120 319.3171 1016.6317 1794.2807 43.8455 -18.2182 -1204.6269 94.9079 0.0000 1068.4099 3114.5477 118.0089 2046.1377 3127.7530 117.3445 PRESSURE: 35160 0 0 0 0 0 0 0 0 0 GPRESSURE: 35160 0 0 0 0 0 0 0 0 0 PRESSAVG: 35160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35160 CPU: 141.277, 0.00397602/step Wall: 141.277, 0.00397602/step, 0.000265068 hours remaining, 109.390625 MB of memory in use. ENERGY: 35160 332.4034 1006.1938 1790.7390 46.4364 -18.0881 -1196.9236 87.3358 0.0000 1065.7245 3113.8212 117.7122 2048.0967 3127.4112 116.2711 PRESSURE: 35200 0 0 0 0 0 0 0 0 0 GPRESSURE: 35200 0 0 0 0 0 0 0 0 0 PRESSAVG: 35200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35200 0 0 0 0 0 0 0 0 0 TIMING: 35200 CPU: 141.435, 0.00394715/step Wall: 141.435, 0.00394715/step, 0.000219286 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35200 317.0054 1013.7591 1803.1107 44.6224 -17.7910 -1196.9027 84.2501 0.0000 1061.7610 3109.8149 117.2745 2048.0539 3123.2583 117.0501 PRESSURE: 35240 0 0 0 0 0 0 0 0 0 GPRESSURE: 35240 0 0 0 0 0 0 0 0 0 PRESSAVG: 35240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35240 0 0 0 0 0 0 0 0 0 TIMING: 35240 CPU: 141.593, 0.00395033/step Wall: 141.593, 0.00395033/step, 0.00017557 hours remaining, 109.390625 MB of memory in use. ENERGY: 35240 324.2688 1017.5511 1804.9977 46.3989 -17.9155 -1203.4315 89.0773 0.0000 1051.1222 3112.0690 116.0994 2060.9468 3124.9523 116.5254 PRESSURE: 35280 0 0 0 0 0 0 0 0 0 GPRESSURE: 35280 0 0 0 0 0 0 0 0 0 PRESSAVG: 35280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35280 0 0 0 0 0 0 0 0 0 TIMING: 35280 CPU: 141.751, 0.00394892/step Wall: 141.751, 0.00394892/step, 0.000131631 hours remaining, 109.390625 MB of memory in use. ENERGY: 35280 334.6755 1007.5366 1799.0105 43.1740 -17.6554 -1213.0680 87.7301 0.0000 1067.0144 3108.4177 117.8547 2041.4033 3120.2600 116.3100 PRESSURE: 35320 0 0 0 0 0 0 0 0 0 GPRESSURE: 35320 0 0 0 0 0 0 0 0 0 PRESSAVG: 35320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35320 0 0 0 0 0 0 0 0 0 TIMING: 35320 CPU: 141.909, 0.00395/step Wall: 141.909, 0.00395/step, 8.77778e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 35320 327.5130 1014.8981 1787.4118 47.4397 -16.7738 -1195.6024 89.6107 0.0000 1052.9936 3107.4909 116.3061 2054.4973 3120.3789 115.8359 PRESSURE: 35360 0 0 0 0 0 0 0 0 0 GPRESSURE: 35360 0 0 0 0 0 0 0 0 0 PRESSAVG: 35360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35360 0 0 0 0 0 0 0 0 0 TIMING: 35360 CPU: 142.067, 0.00394922/step Wall: 142.067, 0.00394922/step, 4.38803e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 35360 326.3858 1011.6897 1812.5810 48.1874 -16.7742 -1223.8724 88.9715 0.0000 1063.8827 3111.0515 117.5088 2047.1687 3124.9828 115.9457 PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 PRESSAVG: 35400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35400 0 0 0 0 0 0 0 0 0 TIMING: 35400 CPU: 142.225, 0.0039427/step Wall: 142.225, 0.0039427/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 35400 321.2929 1011.5761 1812.0558 43.0426 -16.9857 -1195.5242 84.3249 0.0000 1046.0151 3105.7974 115.5353 2059.7823 3117.7207 116.4537 TCL: Setting parameter langevintemp to 118 TCL: Running for 600 steps PRESSURE: 35400 0 0 0 0 0 0 0 0 0 GPRESSURE: 35400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 35400 321.2929 1011.5761 1812.0558 43.0426 -16.9857 -1195.5242 84.3249 0.0000 1045.9999 3105.7823 115.5336 2059.7823 3118.2405 115.5336 PRESSURE: 35440 0 0 0 0 0 0 0 0 0 GPRESSURE: 35440 0 0 0 0 0 0 0 0 0 PRESSAVG: 35440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35440 CPU: 142.39, 0.0039794/step Wall: 142.39, 0.0039794/step, 0.000619018 hours remaining, 109.390625 MB of memory in use. ENERGY: 35440 321.1962 1024.2590 1785.0521 48.4194 -17.9507 -1197.9265 83.4439 0.0000 1061.7121 3108.2054 117.2691 2046.4933 3121.3710 116.3672 PRESSURE: 35480 0 0 0 0 0 0 0 0 0 GPRESSURE: 35480 0 0 0 0 0 0 0 0 0 PRESSAVG: 35480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35480 CPU: 142.548, 0.00395607/step Wall: 142.548, 0.00395607/step, 0.000571433 hours remaining, 109.390625 MB of memory in use. ENERGY: 35480 341.5130 1005.6412 1803.9866 45.8985 -17.8045 -1225.7893 91.8567 0.0000 1073.3375 3118.6397 118.5531 2045.3022 3132.2537 116.4927 PRESSURE: 35520 0 0 0 0 0 0 0 0 0 GPRESSURE: 35520 0 0 0 0 0 0 0 0 0 PRESSAVG: 35520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35520 CPU: 142.706, 0.003951/step Wall: 142.706, 0.00395098/step, 0.000526797 hours remaining, 109.390625 MB of memory in use. ENERGY: 35520 345.6053 1012.8365 1789.4143 42.7891 -18.2266 -1201.5069 91.8691 0.0000 1055.2268 3118.0075 116.5527 2062.7808 3130.7572 116.5204 PRESSURE: 35560 0 0 0 0 0 0 0 0 0 GPRESSURE: 35560 0 0 0 0 0 0 0 0 0 PRESSAVG: 35560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35560 CPU: 142.864, 0.00395122/step Wall: 142.864, 0.00395125/step, 0.00048293 hours remaining, 109.390625 MB of memory in use. ENERGY: 35560 328.8247 1016.2033 1809.3340 50.0221 -17.4895 -1212.5983 98.4502 0.0000 1050.6545 3123.4010 116.0477 2072.7465 3134.7185 116.4743 PRESSURE: 35600 0 0 0 0 0 0 0 0 0 GPRESSURE: 35600 0 0 0 0 0 0 0 0 0 PRESSAVG: 35600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35600 CPU: 143.022, 0.00395098/step Wall: 143.022, 0.00395098/step, 0.000438997 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 35600 328.9663 1020.7366 1805.5734 44.7803 -17.2111 -1206.7368 95.0412 0.0000 1064.6919 3135.8417 117.5982 2071.1498 3148.4539 117.0813 PRESSURE: 35640 0 0 0 0 0 0 0 0 0 GPRESSURE: 35640 0 0 0 0 0 0 0 0 0 PRESSAVG: 35640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35640 CPU: 143.18, 0.00394922/step Wall: 143.18, 0.00394922/step, 0.000394922 hours remaining, 109.390625 MB of memory in use. ENERGY: 35640 341.4439 1012.7045 1797.8711 45.2702 -17.4748 -1218.5450 89.4346 0.0000 1085.4576 3136.1622 119.8918 2050.7046 3150.3488 118.0129 PRESSURE: 35680 0 0 0 0 0 0 0 0 0 GPRESSURE: 35680 0 0 0 0 0 0 0 0 0 PRESSAVG: 35680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35680 CPU: 143.34, 0.00398918/step Wall: 143.34, 0.00398918/step, 0.000354594 hours remaining, 109.390625 MB of memory in use. ENERGY: 35680 318.8479 1016.0960 1809.1492 50.6263 -17.1200 -1193.1728 92.0648 0.0000 1061.0071 3137.4984 117.1912 2076.4913 3149.7327 118.7549 PRESSURE: 35720 0 0 0 0 0 0 0 0 0 GPRESSURE: 35720 0 0 0 0 0 0 0 0 0 PRESSAVG: 35720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35720 CPU: 143.498, 0.00395103/step Wall: 143.498, 0.00395103/step, 0.000307302 hours remaining, 109.390625 MB of memory in use. ENERGY: 35720 328.4189 1009.4211 1799.6837 45.7958 -17.6887 -1213.9423 94.4391 0.0000 1085.8102 3131.9379 119.9308 2046.1276 3146.5390 117.7854 PRESSURE: 35760 0 0 0 0 0 0 0 0 0 GPRESSURE: 35760 0 0 0 0 0 0 0 0 0 PRESSAVG: 35760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 35760 CPU: 143.656, 0.0039488/step Wall: 143.656, 0.0039488/step, 0.000263253 hours remaining, 109.390625 MB of memory in use. ENERGY: 35760 344.0006 1012.4290 1806.0047 46.2042 -17.6486 -1217.7525 94.8693 0.0000 1065.9575 3134.0643 117.7380 2068.1068 3146.6076 117.4821 PRESSURE: 35800 0 0 0 0 0 0 0 0 0 GPRESSURE: 35800 0 0 0 0 0 0 0 0 0 PRESSAVG: 35800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35800 0 0 0 0 0 0 0 0 0 TIMING: 35800 CPU: 143.814, 0.00395018/step Wall: 143.814, 0.00395018/step, 0.000219454 hours remaining, 109.390625 MB of memory in use. ENERGY: 35800 320.8175 1038.0880 1799.2331 49.3183 -17.6429 -1222.1695 101.8117 0.0000 1060.8356 3130.2919 117.1723 2069.4562 3143.3390 117.7096 PRESSURE: 35840 0 0 0 0 0 0 0 0 0 GPRESSURE: 35840 0 0 0 0 0 0 0 0 0 PRESSAVG: 35840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35840 0 0 0 0 0 0 0 0 0 TIMING: 35840 CPU: 143.971, 0.00394855/step Wall: 143.971, 0.00394855/step, 0.000175491 hours remaining, 109.390625 MB of memory in use. ENERGY: 35840 334.6696 1018.5448 1801.1717 46.6100 -17.4601 -1219.3727 95.9158 0.0000 1071.5586 3131.6377 118.3566 2060.0791 3144.1574 118.2180 PRESSURE: 35880 0 0 0 0 0 0 0 0 0 GPRESSURE: 35880 0 0 0 0 0 0 0 0 0 PRESSAVG: 35880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35880 0 0 0 0 0 0 0 0 0 TIMING: 35880 CPU: 144.129, 0.00394948/step Wall: 144.129, 0.00394945/step, 0.000131648 hours remaining, 109.390625 MB of memory in use. ENERGY: 35880 330.1768 1019.6342 1795.0973 46.4041 -17.6834 -1215.4944 89.5064 0.0000 1081.0835 3128.7246 119.4087 2047.6411 3142.4561 117.6277 PRESSURE: 35920 0 0 0 0 0 0 0 0 0 GPRESSURE: 35920 0 0 0 0 0 0 0 0 0 PRESSAVG: 35920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35920 0 0 0 0 0 0 0 0 0 TIMING: 35920 CPU: 144.288, 0.00397543/step Wall: 144.288, 0.00397545/step, 8.83434e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 35920 329.4332 1007.5531 1795.4919 45.3380 -17.0194 -1191.6819 88.4004 0.0000 1057.4724 3114.9877 116.8008 2057.5153 3128.1017 117.1893 PRESSURE: 35960 0 0 0 0 0 0 0 0 0 GPRESSURE: 35960 0 0 0 0 0 0 0 0 0 PRESSAVG: 35960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 35960 0 0 0 0 0 0 0 0 0 TIMING: 35960 CPU: 144.446, 0.00394828/step Wall: 144.446, 0.00394828/step, 4.38697e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 35960 353.0427 1048.2573 1801.9629 47.4318 -16.9411 -1236.7343 91.1888 0.0000 1032.4427 3120.6508 114.0362 2088.2081 3132.1377 116.5240 PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 PRESSAVG: 36000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36000 0 0 0 0 0 0 0 0 0 TIMING: 36000 CPU: 144.605, 0.0039558/step Wall: 144.605, 0.0039558/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 334.3873 1034.1137 1792.9890 48.1596 -17.1241 -1213.9719 89.3452 0.0000 1060.3558 3128.2545 117.1192 2067.8988 3141.3796 117.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 36000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 36000 WRITING COORDINATES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 36000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 119 TCL: Running for 600 steps PRESSURE: 36000 0 0 0 0 0 0 0 0 0 GPRESSURE: 36000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36000 334.3873 1034.1137 1792.9890 48.1596 -17.1241 -1213.9719 89.3452 0.0000 1060.3402 3128.2390 117.1175 2067.8988 3141.0090 117.1175 PRESSURE: 36040 0 0 0 0 0 0 0 0 0 GPRESSURE: 36040 0 0 0 0 0 0 0 0 0 PRESSAVG: 36040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36040 CPU: 144.797, 0.00395042/step Wall: 144.797, 0.0039504/step, 0.000614507 hours remaining, 109.390625 MB of memory in use. ENERGY: 36040 330.4657 994.2120 1785.8550 48.0640 -17.3985 -1196.7999 88.7980 0.0000 1079.3916 3112.5879 119.2218 2033.1963 3127.0871 116.8048 PRESSURE: 36080 0 0 0 0 0 0 0 0 0 GPRESSURE: 36080 0 0 0 0 0 0 0 0 0 PRESSAVG: 36080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36080 CPU: 144.955, 0.00395073/step Wall: 144.955, 0.00395075/step, 0.000570664 hours remaining, 109.390625 MB of memory in use. ENERGY: 36080 335.8015 1007.6735 1793.1101 44.4005 -18.2592 -1212.0321 92.0238 0.0000 1074.4703 3117.1885 118.6782 2042.7182 3129.9954 117.1730 PRESSURE: 36120 0 0 0 0 0 0 0 0 0 GPRESSURE: 36120 0 0 0 0 0 0 0 0 0 PRESSAVG: 36120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36120 CPU: 145.113, 0.0039512/step Wall: 145.113, 0.0039512/step, 0.000526826 hours remaining, 109.390625 MB of memory in use. ENERGY: 36120 313.5560 1008.6261 1791.3468 49.4130 -16.6794 -1207.6459 99.3473 0.0000 1082.6235 3120.5873 119.5788 2037.9638 3135.0263 116.3707 PRESSURE: 36160 0 0 0 0 0 0 0 0 0 GPRESSURE: 36160 0 0 0 0 0 0 0 0 0 PRESSAVG: 36160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36160 CPU: 145.272, 0.0039752/step Wall: 145.272, 0.00397518/step, 0.000485855 hours remaining, 109.390625 MB of memory in use. ENERGY: 36160 321.7124 1029.6199 1804.6211 48.4613 -17.1077 -1208.7861 92.4910 0.0000 1053.4986 3124.5104 116.3619 2071.0118 3137.4788 116.8807 PRESSURE: 36200 0 0 0 0 0 0 0 0 0 GPRESSURE: 36200 0 0 0 0 0 0 0 0 0 PRESSAVG: 36200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36200 CPU: 145.43, 0.0039505/step Wall: 145.43, 0.00395052/step, 0.000438947 hours remaining, 109.390625 MB of memory in use. ENERGY: 36200 341.6431 1009.4237 1791.0318 41.0884 -17.6564 -1201.5683 89.8454 0.0000 1064.3930 3118.2007 117.5652 2053.8078 3131.0513 117.5673 LDB: ============= START OF LOAD BALANCING ============== 147.983 LDB: ============== END OF LOAD BALANCING =============== 147.983 LDB: =============== DONE WITH MIGRATION ================ 147.983 PRESSURE: 36240 0 0 0 0 0 0 0 0 0 GPRESSURE: 36240 0 0 0 0 0 0 0 0 0 PRESSAVG: 36240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36240 CPU: 145.588, 0.00395718/step Wall: 145.588, 0.00395718/step, 0.000395718 hours remaining, 109.390625 MB of memory in use. ENERGY: 36240 335.0248 1021.1476 1787.2101 44.5700 -17.6330 -1205.8482 87.6282 0.0000 1067.9865 3120.0860 117.9621 2052.0995 3133.8770 116.7449 PRESSURE: 36280 0 0 0 0 0 0 0 0 0 GPRESSURE: 36280 0 0 0 0 0 0 0 0 0 PRESSAVG: 36280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36280 CPU: 145.747, 0.00395927/step Wall: 145.747, 0.00395927/step, 0.000351935 hours remaining, 109.390625 MB of memory in use. ENERGY: 36280 324.4158 1033.1861 1799.4739 43.9464 -16.6942 -1221.8799 96.5677 0.0000 1054.9934 3114.0093 116.5270 2059.0158 3127.1028 116.5254 PRESSURE: 36320 0 0 0 0 0 0 0 0 0 GPRESSURE: 36320 0 0 0 0 0 0 0 0 0 PRESSAVG: 36320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36320 CPU: 145.905, 0.00395712/step Wall: 145.905, 0.00395712/step, 0.000307776 hours remaining, 109.390625 MB of memory in use. ENERGY: 36320 324.3217 1028.3359 1804.4340 48.1603 -17.5379 -1206.8116 90.8475 0.0000 1045.1612 3116.9112 115.4410 2071.7500 3128.8164 116.5152 LDB: ============= START OF LOAD BALANCING ============== 148.379 LDB: ============== END OF LOAD BALANCING =============== 148.379 LDB: =============== DONE WITH MIGRATION ================ 148.379 PRESSURE: 36360 0 0 0 0 0 0 0 0 0 GPRESSURE: 36360 0 0 0 0 0 0 0 0 0 PRESSAVG: 36360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36360 CPU: 146.063, 0.003956/step Wall: 146.063, 0.00395598/step, 0.000263732 hours remaining, 109.390625 MB of memory in use. ENERGY: 36360 331.3394 1025.9003 1793.3378 45.9678 -18.2530 -1198.4323 85.2136 0.0000 1068.3079 3133.3813 117.9976 2065.0734 3145.2562 117.2439 PRESSURE: 36400 0 0 0 0 0 0 0 0 0 GPRESSURE: 36400 0 0 0 0 0 0 0 0 0 PRESSAVG: 36400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36400 0 0 0 0 0 0 0 0 0 TIMING: 36400 CPU: 146.221, 0.0039477/step Wall: 146.221, 0.00394772/step, 0.000219318 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36400 328.1890 1003.4311 1807.1210 46.7002 -17.1719 -1203.9422 89.4125 0.0000 1077.7923 3131.5320 119.0452 2053.7397 3145.6158 117.2057 PRESSURE: 36440 0 0 0 0 0 0 0 0 0 GPRESSURE: 36440 0 0 0 0 0 0 0 0 0 PRESSAVG: 36440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36440 0 0 0 0 0 0 0 0 0 TIMING: 36440 CPU: 146.381, 0.00399985/step Wall: 146.381, 0.00399985/step, 0.000177771 hours remaining, 109.390625 MB of memory in use. ENERGY: 36440 320.5879 1027.2233 1805.4914 49.0228 -17.5509 -1218.6214 90.3138 0.0000 1066.4083 3122.8753 117.7878 2056.4669 3137.0663 117.4250 PRESSURE: 36480 0 0 0 0 0 0 0 0 0 GPRESSURE: 36480 0 0 0 0 0 0 0 0 0 PRESSAVG: 36480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36480 0 0 0 0 0 0 0 0 0 TIMING: 36480 CPU: 146.539, 0.00395327/step Wall: 146.539, 0.00395327/step, 0.000131776 hours remaining, 109.390625 MB of memory in use. ENERGY: 36480 341.1906 1039.4540 1793.1146 45.2170 -17.5134 -1225.9466 91.9363 0.0000 1060.2276 3127.6802 117.1051 2067.4526 3140.1596 117.2744 PRESSURE: 36520 0 0 0 0 0 0 0 0 0 GPRESSURE: 36520 0 0 0 0 0 0 0 0 0 PRESSAVG: 36520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36520 0 0 0 0 0 0 0 0 0 TIMING: 36520 CPU: 146.697, 0.003948/step Wall: 146.697, 0.003948/step, 8.77334e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 36520 321.2241 1013.7205 1791.8802 52.5689 -17.9922 -1212.7053 86.9416 0.0000 1077.6753 3113.3131 119.0322 2035.6378 3126.1824 116.9527 PRESSURE: 36560 0 0 0 0 0 0 0 0 0 GPRESSURE: 36560 0 0 0 0 0 0 0 0 0 PRESSAVG: 36560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36560 0 0 0 0 0 0 0 0 0 TIMING: 36560 CPU: 146.855, 0.00395052/step Wall: 146.855, 0.00395052/step, 4.38947e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 36560 323.9640 1039.7610 1803.2788 47.3604 -18.1946 -1213.6384 84.7863 0.0000 1056.8369 3124.1543 116.7306 2067.3174 3136.3636 116.9769 PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 PRESSAVG: 36600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36600 0 0 0 0 0 0 0 0 0 TIMING: 36600 CPU: 147.013, 0.00394418/step Wall: 147.013, 0.00394418/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 36600 332.2181 1008.7742 1787.6304 42.2745 -17.6378 -1214.5454 87.8124 0.0000 1088.7966 3115.3230 120.2606 2026.5264 3128.8695 117.2817 TCL: Setting parameter langevintemp to 120 TCL: Running for 600 steps PRESSURE: 36600 0 0 0 0 0 0 0 0 0 GPRESSURE: 36600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 36600 332.2181 1008.7742 1787.6304 42.2745 -17.6378 -1214.5454 87.8124 0.0000 1088.7803 3115.3066 120.2588 2026.5264 3129.0094 120.2588 PRESSURE: 36640 0 0 0 0 0 0 0 0 0 GPRESSURE: 36640 0 0 0 0 0 0 0 0 0 PRESSAVG: 36640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36640 CPU: 147.176, 0.00394695/step Wall: 147.176, 0.00394695/step, 0.00061397 hours remaining, 109.390625 MB of memory in use. ENERGY: 36640 313.0386 1040.5062 1793.0513 47.0372 -17.2287 -1197.3442 90.4373 0.0000 1057.3980 3126.8957 116.7926 2069.4978 3139.7294 117.2822 PRESSURE: 36680 0 0 0 0 0 0 0 0 0 GPRESSURE: 36680 0 0 0 0 0 0 0 0 0 PRESSAVG: 36680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36680 CPU: 147.335, 0.0039764/step Wall: 147.335, 0.0039764/step, 0.000574369 hours remaining, 109.390625 MB of memory in use. ENERGY: 36680 318.8214 1044.6387 1802.6810 54.2041 -17.0925 -1227.3459 88.7443 0.0000 1060.9019 3125.5531 117.1796 2064.6511 3137.8132 117.6077 PRESSURE: 36720 0 0 0 0 0 0 0 0 0 GPRESSURE: 36720 0 0 0 0 0 0 0 0 0 PRESSAVG: 36720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36720 CPU: 147.494, 0.00395207/step Wall: 147.494, 0.00395207/step, 0.000526943 hours remaining, 109.390625 MB of memory in use. ENERGY: 36720 319.8576 1011.0332 1797.8082 50.2115 -17.4636 -1196.9346 89.6557 0.0000 1076.8012 3130.9693 118.9357 2054.1681 3143.9058 117.7714 PRESSURE: 36760 0 0 0 0 0 0 0 0 0 GPRESSURE: 36760 0 0 0 0 0 0 0 0 0 PRESSAVG: 36760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36760 CPU: 147.652, 0.00394998/step Wall: 147.652, 0.00394998/step, 0.000482775 hours remaining, 109.390625 MB of memory in use. ENERGY: 36760 333.0851 1014.2647 1808.9251 48.0036 -17.4457 -1205.8446 89.4444 0.0000 1077.8288 3148.2614 119.0492 2070.4326 3161.7107 117.8120 PRESSURE: 36800 0 0 0 0 0 0 0 0 0 GPRESSURE: 36800 0 0 0 0 0 0 0 0 0 PRESSAVG: 36800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36800 CPU: 147.809, 0.00394782/step Wall: 147.809, 0.00394782/step, 0.000438647 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 36800 332.6417 1026.7395 1798.6340 45.6741 -17.7070 -1203.4248 89.9938 0.0000 1071.2673 3143.8187 118.3245 2072.5514 3157.2440 118.5020 PRESSURE: 36840 0 0 0 0 0 0 0 0 0 GPRESSURE: 36840 0 0 0 0 0 0 0 0 0 PRESSAVG: 36840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36840 CPU: 147.967, 0.0039492/step Wall: 147.967, 0.0039492/step, 0.00039492 hours remaining, 109.390625 MB of memory in use. ENERGY: 36840 326.4789 1031.5152 1804.5234 45.5407 -17.3190 -1206.5197 90.3575 0.0000 1062.5979 3137.1749 117.3669 2074.5770 3149.3299 118.2668 PRESSURE: 36880 0 0 0 0 0 0 0 0 0 GPRESSURE: 36880 0 0 0 0 0 0 0 0 0 PRESSAVG: 36880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36880 CPU: 148.125, 0.00395117/step Wall: 148.125, 0.00395117/step, 0.000351215 hours remaining, 109.390625 MB of memory in use. ENERGY: 36880 325.7367 1007.2434 1807.3958 46.0773 -17.7353 -1201.6323 84.8596 0.0000 1077.6044 3129.5495 119.0244 2051.9451 3141.4470 117.1328 PRESSURE: 36920 0 0 0 0 0 0 0 0 0 GPRESSURE: 36920 0 0 0 0 0 0 0 0 0 PRESSAVG: 36920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36920 CPU: 148.284, 0.0039738/step Wall: 148.284, 0.0039738/step, 0.000309073 hours remaining, 109.390625 MB of memory in use. ENERGY: 36920 332.3716 1015.9497 1798.4452 50.1418 -17.6618 -1210.4237 88.5213 0.0000 1075.0503 3132.3945 118.7423 2057.3442 3145.7866 117.3968 PRESSURE: 36960 0 0 0 0 0 0 0 0 0 GPRESSURE: 36960 0 0 0 0 0 0 0 0 0 PRESSAVG: 36960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 36960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 36960 CPU: 148.442, 0.00395223/step Wall: 148.442, 0.00395223/step, 0.000263482 hours remaining, 109.390625 MB of memory in use. ENERGY: 36960 342.1978 1019.8774 1797.6464 46.3463 -16.4550 -1210.9593 86.3429 0.0000 1077.9014 3142.8980 119.0572 2064.9966 3155.6124 118.1763 PRESSURE: 37000 0 0 0 0 0 0 0 0 0 GPRESSURE: 37000 0 0 0 0 0 0 0 0 0 PRESSAVG: 37000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37000 0 0 0 0 0 0 0 0 0 TIMING: 37000 CPU: 148.601, 0.003968/step Wall: 148.601, 0.003968/step, 0.000220444 hours remaining, 109.390625 MB of memory in use. ENERGY: 37000 321.2828 1014.0990 1807.7866 47.6145 -16.7460 -1200.5495 86.5987 0.0000 1079.2699 3139.3560 119.2084 2060.0861 3152.9766 118.5397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 37000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 37000 WRITING COORDINATES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 37000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 37040 0 0 0 0 0 0 0 0 0 GPRESSURE: 37040 0 0 0 0 0 0 0 0 0 PRESSAVG: 37040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37040 0 0 0 0 0 0 0 0 0 TIMING: 37040 CPU: 148.792, 0.00476495/step Wall: 148.792, 0.00476495/step, 0.000211776 hours remaining, 109.390625 MB of memory in use. ENERGY: 37040 342.2504 1037.9930 1801.2826 44.7372 -17.8762 -1218.8165 91.7045 0.0000 1059.3233 3140.5982 117.0052 2081.2749 3152.4165 117.7105 PRESSURE: 37080 0 0 0 0 0 0 0 0 0 GPRESSURE: 37080 0 0 0 0 0 0 0 0 0 PRESSAVG: 37080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37080 0 0 0 0 0 0 0 0 0 TIMING: 37080 CPU: 148.95, 0.00395307/step Wall: 148.95, 0.00395307/step, 0.000131769 hours remaining, 109.390625 MB of memory in use. ENERGY: 37080 335.1120 1022.7949 1797.7302 43.9840 -17.2256 -1199.9587 87.5144 0.0000 1073.2625 3143.2138 118.5448 2069.9513 3156.2479 118.1542 PRESSURE: 37120 0 0 0 0 0 0 0 0 0 GPRESSURE: 37120 0 0 0 0 0 0 0 0 0 PRESSAVG: 37120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37120 0 0 0 0 0 0 0 0 0 TIMING: 37120 CPU: 149.108, 0.00395153/step Wall: 149.108, 0.00395153/step, 8.78117e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 37120 339.2240 1018.9695 1797.9715 47.6257 -16.8464 -1220.3822 88.2774 0.0000 1083.2611 3138.1006 119.6492 2054.8395 3153.5601 117.6704 PRESSURE: 37160 0 0 0 0 0 0 0 0 0 GPRESSURE: 37160 0 0 0 0 0 0 0 0 0 PRESSAVG: 37160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37160 0 0 0 0 0 0 0 0 0 TIMING: 37160 CPU: 149.267, 0.0039753/step Wall: 149.267, 0.0039753/step, 4.417e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 37160 340.4786 1007.7062 1801.7834 46.0535 -18.1556 -1208.0741 87.4880 0.0000 1067.3139 3124.5940 117.8878 2057.2801 3137.4738 117.4521 PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 PRESSAVG: 37200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37200 0 0 0 0 0 0 0 0 0 TIMING: 37200 CPU: 149.425, 0.00394125/step Wall: 149.425, 0.00394125/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37200 339.6146 1037.5830 1802.6075 47.0753 -18.0184 -1227.7916 88.1510 0.0000 1059.6321 3128.8535 117.0393 2069.2215 3141.5881 117.8571 TCL: Setting parameter langevintemp to 121 TCL: Running for 600 steps PRESSURE: 37200 0 0 0 0 0 0 0 0 0 GPRESSURE: 37200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37200 339.6146 1037.5830 1802.6075 47.0753 -18.0184 -1227.7916 88.1510 0.0000 1059.6153 3128.8367 117.0375 2069.2215 3142.2435 117.0375 PRESSURE: 37240 0 0 0 0 0 0 0 0 0 GPRESSURE: 37240 0 0 0 0 0 0 0 0 0 PRESSAVG: 37240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37240 CPU: 149.588, 0.00395267/step Wall: 149.588, 0.00395267/step, 0.00061486 hours remaining, 109.390625 MB of memory in use. ENERGY: 37240 324.8261 1032.3700 1794.3544 47.2396 -17.4563 -1215.2743 86.5262 0.0000 1071.9490 3124.5347 118.3998 2052.5857 3136.7930 116.9116 PRESSURE: 37280 0 0 0 0 0 0 0 0 0 GPRESSURE: 37280 0 0 0 0 0 0 0 0 0 PRESSAVG: 37280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37280 CPU: 149.747, 0.0039526/step Wall: 149.747, 0.0039526/step, 0.000570932 hours remaining, 109.390625 MB of memory in use. ENERGY: 37280 338.3752 1025.6243 1792.9515 50.9011 -17.2947 -1198.1310 90.5318 0.0000 1049.1551 3132.1132 115.8821 2082.9581 3144.6553 117.5570 PRESSURE: 37320 0 0 0 0 0 0 0 0 0 GPRESSURE: 37320 0 0 0 0 0 0 0 0 0 PRESSAVG: 37320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37320 CPU: 149.905, 0.00395045/step Wall: 149.905, 0.00395045/step, 0.000526726 hours remaining, 109.390625 MB of memory in use. ENERGY: 37320 331.1386 1024.2157 1809.0462 45.3062 -16.8175 -1225.7894 92.7640 0.0000 1069.0785 3128.9424 118.0827 2059.8639 3142.1635 117.0074 PRESSURE: 37360 0 0 0 0 0 0 0 0 0 GPRESSURE: 37360 0 0 0 0 0 0 0 0 0 PRESSAVG: 37360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37360 CPU: 150.063, 0.0039503/step Wall: 150.063, 0.0039503/step, 0.000482814 hours remaining, 109.390625 MB of memory in use. ENERGY: 37360 328.8816 1006.4243 1814.4906 47.2591 -16.2193 -1204.7560 94.5753 0.0000 1061.6165 3132.2720 117.2585 2070.6555 3144.9657 116.9027 PRESSURE: 37400 0 0 0 0 0 0 0 0 0 GPRESSURE: 37400 0 0 0 0 0 0 0 0 0 PRESSAVG: 37400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37400 CPU: 150.221, 0.00395158/step Wall: 150.221, 0.00395158/step, 0.000439064 hours remaining, 109.390625 MB of memory in use. ENERGY: 37400 325.7847 1031.0352 1812.3989 52.9875 -16.4561 -1224.1892 91.8243 0.0000 1065.4194 3138.8047 117.6785 2073.3854 3152.0294 118.0978 PRESSURE: 37440 0 0 0 0 0 0 0 0 0 GPRESSURE: 37440 0 0 0 0 0 0 0 0 0 PRESSAVG: 37440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37440 CPU: 150.38, 0.0039787/step Wall: 150.38, 0.0039787/step, 0.00039787 hours remaining, 109.390625 MB of memory in use. ENERGY: 37440 322.8781 1013.7405 1797.1722 51.9767 -16.7818 -1202.3900 92.4468 0.0000 1072.6843 3131.7269 118.4810 2059.0425 3146.4915 117.4049 PRESSURE: 37480 0 0 0 0 0 0 0 0 0 GPRESSURE: 37480 0 0 0 0 0 0 0 0 0 PRESSAVG: 37480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37480 CPU: 150.538, 0.0039566/step Wall: 150.538, 0.0039566/step, 0.000351698 hours remaining, 109.390625 MB of memory in use. ENERGY: 37480 336.9102 1033.4318 1802.3441 40.9433 -17.6834 -1221.9698 88.5794 0.0000 1075.0639 3137.6194 118.7438 2062.5555 3150.7657 117.7556 PRESSURE: 37520 0 0 0 0 0 0 0 0 0 GPRESSURE: 37520 0 0 0 0 0 0 0 0 0 PRESSAVG: 37520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37520 CPU: 150.696, 0.00395088/step Wall: 150.696, 0.00395088/step, 0.00030729 hours remaining, 109.390625 MB of memory in use. ENERGY: 37520 328.3753 1019.0203 1796.8342 41.6239 -17.1955 -1199.4198 86.4819 0.0000 1078.4684 3134.1886 119.1198 2055.7202 3147.9706 118.2888 PRESSURE: 37560 0 0 0 0 0 0 0 0 0 GPRESSURE: 37560 0 0 0 0 0 0 0 0 0 PRESSAVG: 37560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37560 CPU: 150.854, 0.00394885/step Wall: 150.854, 0.00394885/step, 0.000263257 hours remaining, 109.390625 MB of memory in use. ENERGY: 37560 336.5678 1026.6620 1793.7631 47.5888 -17.5496 -1209.6325 89.1009 0.0000 1070.6466 3137.1472 118.2559 2066.5006 3150.2464 118.1634 PRESSURE: 37600 0 0 0 0 0 0 0 0 0 GPRESSURE: 37600 0 0 0 0 0 0 0 0 0 PRESSAVG: 37600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37600 0 0 0 0 0 0 0 0 0 TIMING: 37600 CPU: 151.012, 0.00395092/step Wall: 151.012, 0.00395092/step, 0.000219496 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 37600 338.3128 1049.7155 1801.6945 45.4401 -17.7929 -1219.4168 89.4424 0.0000 1057.4130 3144.8086 116.7942 2087.3956 3156.5164 118.3661 PRESSURE: 37640 0 0 0 0 0 0 0 0 0 GPRESSURE: 37640 0 0 0 0 0 0 0 0 0 PRESSAVG: 37640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37640 0 0 0 0 0 0 0 0 0 TIMING: 37640 CPU: 151.17, 0.00394885/step Wall: 151.17, 0.00394885/step, 0.000175504 hours remaining, 109.390625 MB of memory in use. ENERGY: 37640 336.2025 1022.1671 1799.3527 51.7854 -17.9225 -1205.7414 89.1622 0.0000 1072.5088 3147.5147 118.4616 2075.0059 3159.9154 118.4290 PRESSURE: 37680 0 0 0 0 0 0 0 0 0 GPRESSURE: 37680 0 0 0 0 0 0 0 0 0 PRESSAVG: 37680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37680 0 0 0 0 0 0 0 0 0 TIMING: 37680 CPU: 151.329, 0.00397805/step Wall: 151.329, 0.00397805/step, 0.000132602 hours remaining, 109.390625 MB of memory in use. ENERGY: 37680 328.3482 1031.7830 1801.7036 44.1770 -17.7405 -1188.9486 83.1684 0.0000 1067.1049 3149.5960 117.8647 2082.4911 3163.3642 117.6144 PRESSURE: 37720 0 0 0 0 0 0 0 0 0 GPRESSURE: 37720 0 0 0 0 0 0 0 0 0 PRESSAVG: 37720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37720 0 0 0 0 0 0 0 0 0 TIMING: 37720 CPU: 151.487, 0.0039527/step Wall: 151.487, 0.0039527/step, 8.78378e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 37720 341.7895 1028.5723 1794.2239 49.1762 -16.7624 -1213.5025 89.4541 0.0000 1070.8719 3143.8231 118.2808 2072.9512 3157.0463 118.2723 PRESSURE: 37760 0 0 0 0 0 0 0 0 0 GPRESSURE: 37760 0 0 0 0 0 0 0 0 0 PRESSAVG: 37760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37760 0 0 0 0 0 0 0 0 0 TIMING: 37760 CPU: 151.645, 0.00395073/step Wall: 151.645, 0.00395073/step, 4.3897e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 37760 317.1215 1049.7386 1797.2299 43.9835 -16.6684 -1209.7345 88.3872 0.0000 1080.1643 3150.2221 119.3072 2070.0578 3163.5272 118.3282 PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 PRESSAVG: 37800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37800 0 0 0 0 0 0 0 0 0 TIMING: 37800 CPU: 151.803, 0.0039445/step Wall: 151.803, 0.0039445/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 37800 347.3585 1023.5303 1793.6928 46.8982 -17.2723 -1205.3759 92.4685 0.0000 1068.7638 3150.0639 118.0479 2081.3001 3162.1414 118.6854 TCL: Setting parameter langevintemp to 122 TCL: Running for 600 steps PRESSURE: 37800 0 0 0 0 0 0 0 0 0 GPRESSURE: 37800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 37800 347.3585 1023.5303 1793.6928 46.8982 -17.2723 -1205.3759 92.4685 0.0000 1068.7465 3150.0466 118.0460 2081.3001 3163.0863 118.0460 PRESSURE: 37840 0 0 0 0 0 0 0 0 0 GPRESSURE: 37840 0 0 0 0 0 0 0 0 0 PRESSAVG: 37840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37840 CPU: 151.967, 0.00394782/step Wall: 151.967, 0.00394782/step, 0.000614106 hours remaining, 109.390625 MB of memory in use. ENERGY: 37840 338.5965 1034.5519 1801.5838 48.4804 -17.7998 -1222.8632 95.6366 0.0000 1071.5911 3149.7773 118.3602 2078.1862 3161.9188 118.4961 PRESSURE: 37880 0 0 0 0 0 0 0 0 0 GPRESSURE: 37880 0 0 0 0 0 0 0 0 0 PRESSAVG: 37880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37880 CPU: 152.125, 0.0039492/step Wall: 152.125, 0.0039492/step, 0.00057044 hours remaining, 109.390625 MB of memory in use. ENERGY: 37880 329.8647 1042.8645 1800.4778 45.4203 -17.8922 -1222.9849 91.6991 0.0000 1084.0695 3153.5189 119.7385 2069.4494 3166.4258 118.8990 PRESSURE: 37920 0 0 0 0 0 0 0 0 0 GPRESSURE: 37920 0 0 0 0 0 0 0 0 0 PRESSAVG: 37920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37920 CPU: 152.284, 0.00397682/step Wall: 152.284, 0.00397682/step, 0.000530243 hours remaining, 109.390625 MB of memory in use. ENERGY: 37920 329.9357 1031.2365 1803.4389 47.6257 -17.1379 -1208.4116 91.7376 0.0000 1072.4112 3150.8363 118.4508 2078.4251 3163.6672 118.3423 PRESSURE: 37960 0 0 0 0 0 0 0 0 0 GPRESSURE: 37960 0 0 0 0 0 0 0 0 0 PRESSAVG: 37960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 37960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 37960 CPU: 152.442, 0.00394782/step Wall: 152.442, 0.00394782/step, 0.000482512 hours remaining, 109.390625 MB of memory in use. ENERGY: 37960 324.2026 1041.6862 1813.9196 46.9895 -17.2466 -1220.5850 90.6772 0.0000 1074.8315 3154.4751 118.7181 2079.6436 3167.4412 118.9757 PRESSURE: 38000 0 0 0 0 0 0 0 0 0 GPRESSURE: 38000 0 0 0 0 0 0 0 0 0 PRESSAVG: 38000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38000 CPU: 152.6, 0.0039596/step Wall: 152.6, 0.0039596/step, 0.000439956 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38000 337.4836 1009.3595 1813.9869 47.8877 -17.4288 -1200.4067 90.8250 0.0000 1049.9965 3131.7037 115.9750 2081.7072 3144.6397 118.1349 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 38000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 38000 WRITING COORDINATES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 38000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 38040 0 0 0 0 0 0 0 0 0 GPRESSURE: 38040 0 0 0 0 0 0 0 0 0 PRESSAVG: 38040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38040 CPU: 152.791, 0.00478138/step Wall: 152.791, 0.00478138/step, 0.000478138 hours remaining, 109.390625 MB of memory in use. ENERGY: 38040 338.9604 1036.1635 1802.1161 49.8087 -17.5515 -1223.7183 85.4800 0.0000 1052.6116 3123.8704 116.2639 2071.2588 3136.1098 117.1455 PRESSURE: 38080 0 0 0 0 0 0 0 0 0 GPRESSURE: 38080 0 0 0 0 0 0 0 0 0 PRESSAVG: 38080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38080 CPU: 152.949, 0.00395042/step Wall: 152.949, 0.00395042/step, 0.000351149 hours remaining, 109.390625 MB of memory in use. ENERGY: 38080 319.1368 1016.4717 1801.4616 47.3900 -17.2479 -1184.2267 93.8928 0.0000 1050.9942 3127.8724 116.0852 2076.8782 3140.8434 117.4083 PRESSURE: 38120 0 0 0 0 0 0 0 0 0 GPRESSURE: 38120 0 0 0 0 0 0 0 0 0 PRESSAVG: 38120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38120 CPU: 153.107, 0.00394902/step Wall: 153.107, 0.00394902/step, 0.000307146 hours remaining, 109.390625 MB of memory in use. ENERGY: 38120 340.3096 1026.1619 1807.0438 46.1508 -17.2881 -1217.0748 96.0243 0.0000 1056.1922 3137.5199 116.6594 2081.3276 3150.0670 116.6927 PRESSURE: 38160 0 0 0 0 0 0 0 0 0 GPRESSURE: 38160 0 0 0 0 0 0 0 0 0 PRESSAVG: 38160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38160 CPU: 153.266, 0.00397653/step Wall: 153.266, 0.00397653/step, 0.000265102 hours remaining, 109.390625 MB of memory in use. ENERGY: 38160 326.6133 1035.6822 1808.9243 54.4519 -17.3147 -1217.2326 98.2553 0.0000 1068.1077 3157.4874 117.9755 2089.3797 3169.0247 117.8150 PRESSURE: 38200 0 0 0 0 0 0 0 0 0 GPRESSURE: 38200 0 0 0 0 0 0 0 0 0 PRESSAVG: 38200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38200 0 0 0 0 0 0 0 0 0 TIMING: 38200 CPU: 153.424, 0.00394857/step Wall: 153.424, 0.00394857/step, 0.000219365 hours remaining, 109.390625 MB of memory in use. ENERGY: 38200 331.9134 1036.0034 1797.4156 46.7732 -16.8645 -1209.0969 94.0803 0.0000 1079.5959 3159.8204 119.2444 2080.2245 3172.5700 119.9831 PRESSURE: 38240 0 0 0 0 0 0 0 0 0 GPRESSURE: 38240 0 0 0 0 0 0 0 0 0 PRESSAVG: 38240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38240 0 0 0 0 0 0 0 0 0 TIMING: 38240 CPU: 153.582, 0.00395103/step Wall: 153.582, 0.00395103/step, 0.000175601 hours remaining, 109.390625 MB of memory in use. ENERGY: 38240 330.9096 1054.5004 1809.1010 47.8126 -16.7379 -1229.6912 89.5104 0.0000 1081.5681 3166.9730 119.4622 2085.4049 3179.8530 119.6232 PRESSURE: 38280 0 0 0 0 0 0 0 0 0 GPRESSURE: 38280 0 0 0 0 0 0 0 0 0 PRESSAVG: 38280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38280 0 0 0 0 0 0 0 0 0 TIMING: 38280 CPU: 153.74, 0.00394958/step Wall: 153.74, 0.00394958/step, 0.000131653 hours remaining, 109.390625 MB of memory in use. ENERGY: 38280 324.9754 1040.7896 1810.2288 51.3179 -17.6200 -1203.4970 87.5710 0.0000 1068.9914 3162.7571 118.0731 2093.7657 3175.6180 119.5577 PRESSURE: 38320 0 0 0 0 0 0 0 0 0 GPRESSURE: 38320 0 0 0 0 0 0 0 0 0 PRESSAVG: 38320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38320 0 0 0 0 0 0 0 0 0 TIMING: 38320 CPU: 153.898, 0.00394763/step Wall: 153.898, 0.00394763/step, 8.77251e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 38320 345.3636 1040.5281 1796.1293 43.3372 -18.6412 -1209.2263 87.0739 0.0000 1078.2527 3162.8173 119.0960 2084.5646 3175.9947 119.4961 PRESSURE: 38360 0 0 0 0 0 0 0 0 0 GPRESSURE: 38360 0 0 0 0 0 0 0 0 0 PRESSAVG: 38360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38360 0 0 0 0 0 0 0 0 0 TIMING: 38360 CPU: 154.056, 0.0039493/step Wall: 154.056, 0.0039493/step, 4.38811e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 38360 328.2263 1023.0847 1798.7842 45.8041 -17.1004 -1198.4165 94.8171 0.0000 1095.6329 3170.8325 121.0157 2075.1996 3184.9642 120.0145 PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 PRESSAVG: 38400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38400 0 0 0 0 0 0 0 0 0 TIMING: 38400 CPU: 154.214, 0.0039443/step Wall: 154.214, 0.0039443/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38400 339.4372 1024.7142 1804.9140 43.4488 -17.4437 -1209.3266 95.5948 0.0000 1089.4536 3170.7924 120.3332 2081.3387 3184.3460 119.4338 TCL: Setting parameter langevintemp to 123 TCL: Running for 600 steps PRESSURE: 38400 0 0 0 0 0 0 0 0 0 GPRESSURE: 38400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38400 339.4372 1024.7142 1804.9140 43.4488 -17.4437 -1209.3266 95.5948 0.0000 1089.4363 3170.7751 120.3313 2081.3387 3184.0068 120.3313 PRESSURE: 38440 0 0 0 0 0 0 0 0 0 GPRESSURE: 38440 0 0 0 0 0 0 0 0 0 PRESSAVG: 38440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38440 CPU: 154.379, 0.00397432/step Wall: 154.379, 0.00397432/step, 0.000618228 hours remaining, 109.390625 MB of memory in use. ENERGY: 38440 321.4276 1047.4662 1806.3562 47.5983 -16.9785 -1215.1958 89.9639 0.0000 1090.8026 3171.4405 120.4822 2080.6379 3184.6948 119.9162 PRESSURE: 38480 0 0 0 0 0 0 0 0 0 GPRESSURE: 38480 0 0 0 0 0 0 0 0 0 PRESSAVG: 38480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38480 CPU: 154.537, 0.00395213/step Wall: 154.537, 0.00395213/step, 0.000570863 hours remaining, 109.390625 MB of memory in use. ENERGY: 38480 335.6516 1005.6737 1816.9048 47.0201 -16.5016 -1193.2360 89.5826 0.0000 1094.8026 3179.8979 120.9240 2085.0953 3193.2219 119.9286 PRESSURE: 38520 0 0 0 0 0 0 0 0 0 GPRESSURE: 38520 0 0 0 0 0 0 0 0 0 PRESSAVG: 38520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38520 CPU: 154.695, 0.00395063/step Wall: 154.695, 0.00395063/step, 0.00052675 hours remaining, 109.390625 MB of memory in use. ENERGY: 38520 347.4044 1044.9907 1805.2258 45.8934 -16.6770 -1216.2424 90.8010 0.0000 1070.5472 3171.9430 118.2449 2101.3959 3184.3394 119.8082 PRESSURE: 38560 0 0 0 0 0 0 0 0 0 GPRESSURE: 38560 0 0 0 0 0 0 0 0 0 PRESSAVG: 38560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38560 CPU: 154.853, 0.00395042/step Wall: 154.853, 0.00395042/step, 0.000482829 hours remaining, 109.390625 MB of memory in use. ENERGY: 38560 326.8545 1042.6775 1823.5222 44.6718 -16.8931 -1216.1243 90.5907 0.0000 1077.1060 3172.4053 118.9694 2095.2992 3185.2431 119.8845 PRESSURE: 38600 0 0 0 0 0 0 0 0 0 GPRESSURE: 38600 0 0 0 0 0 0 0 0 0 PRESSAVG: 38600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38600 CPU: 155.011, 0.00395063/step Wall: 155.011, 0.0039506/step, 0.000438956 hours remaining, 109.390625 MB of memory in use. ENERGY: 38600 334.4707 1026.6934 1809.4701 53.4755 -17.4538 -1200.2646 93.0727 0.0000 1072.0524 3171.5164 118.4112 2099.4640 3184.4774 119.8713 PRESSURE: 38640 0 0 0 0 0 0 0 0 0 GPRESSURE: 38640 0 0 0 0 0 0 0 0 0 PRESSAVG: 38640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38640 CPU: 155.169, 0.00394877/step Wall: 155.169, 0.0039488/step, 0.00039488 hours remaining, 109.390625 MB of memory in use. ENERGY: 38640 330.3361 1061.0391 1804.2953 41.6429 -16.9741 -1223.2877 96.1141 0.0000 1076.2532 3169.4190 118.8752 2093.1657 3182.0053 119.5396 PRESSURE: 38680 0 0 0 0 0 0 0 0 0 GPRESSURE: 38680 0 0 0 0 0 0 0 0 0 PRESSAVG: 38680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38680 CPU: 155.328, 0.00397533/step Wall: 155.328, 0.00397533/step, 0.000353362 hours remaining, 109.390625 MB of memory in use. ENERGY: 38680 329.1612 1032.1578 1800.2643 48.9323 -17.0406 -1205.9694 95.2798 0.0000 1086.6754 3169.4607 120.0263 2082.7854 3182.8361 119.3838 PRESSURE: 38720 0 0 0 0 0 0 0 0 0 GPRESSURE: 38720 0 0 0 0 0 0 0 0 0 PRESSAVG: 38720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38720 CPU: 155.486, 0.0039501/step Wall: 155.486, 0.0039501/step, 0.00030723 hours remaining, 109.390625 MB of memory in use. ENERGY: 38720 331.4732 1015.4458 1806.7552 45.8181 -17.2970 -1202.0754 95.6678 0.0000 1090.3535 3166.1413 120.4326 2075.7877 3180.0673 120.2535 PRESSURE: 38760 0 0 0 0 0 0 0 0 0 GPRESSURE: 38760 0 0 0 0 0 0 0 0 0 PRESSAVG: 38760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 38760 CPU: 155.644, 0.0039489/step Wall: 155.644, 0.0039489/step, 0.00026326 hours remaining, 109.390625 MB of memory in use. ENERGY: 38760 346.3461 1020.0488 1801.3287 43.9229 -17.6946 -1209.8630 91.8148 0.0000 1096.0416 3171.9453 121.0608 2075.9037 3184.8447 119.5321 PRESSURE: 38800 0 0 0 0 0 0 0 0 0 GPRESSURE: 38800 0 0 0 0 0 0 0 0 0 PRESSAVG: 38800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38800 0 0 0 0 0 0 0 0 0 TIMING: 38800 CPU: 155.802, 0.00394714/step Wall: 155.802, 0.00394714/step, 0.000219286 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 38800 330.5319 1030.2166 1789.4094 51.5822 -17.0990 -1215.2297 87.2669 0.0000 1120.8613 3177.5396 123.8023 2056.6783 3192.1136 120.1175 PRESSURE: 38840 0 0 0 0 0 0 0 0 0 GPRESSURE: 38840 0 0 0 0 0 0 0 0 0 PRESSAVG: 38840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38840 0 0 0 0 0 0 0 0 0 TIMING: 38840 CPU: 155.96, 0.00395143/step Wall: 155.96, 0.00395143/step, 0.000175619 hours remaining, 109.390625 MB of memory in use. ENERGY: 38840 345.0010 1047.1320 1798.1162 41.8761 -18.1936 -1191.5926 85.4095 0.0000 1074.1701 3181.9187 118.6451 2107.7486 3195.2138 120.4778 PRESSURE: 38880 0 0 0 0 0 0 0 0 0 GPRESSURE: 38880 0 0 0 0 0 0 0 0 0 PRESSAVG: 38880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38880 0 0 0 0 0 0 0 0 0 TIMING: 38880 CPU: 156.118, 0.00395074/step Wall: 156.118, 0.00395074/step, 0.000131691 hours remaining, 109.390625 MB of memory in use. ENERGY: 38880 326.3072 1045.0685 1808.3072 53.6544 -17.2987 -1204.9354 85.8468 0.0000 1079.6586 3176.6085 119.2513 2096.9499 3189.1743 120.1613 PRESSURE: 38920 0 0 0 0 0 0 0 0 0 GPRESSURE: 38920 0 0 0 0 0 0 0 0 0 PRESSAVG: 38920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38920 0 0 0 0 0 0 0 0 0 TIMING: 38920 CPU: 156.277, 0.00397528/step Wall: 156.277, 0.00397528/step, 8.83395e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 38920 329.3133 1032.9174 1806.7626 49.8348 -16.8093 -1200.3614 89.5097 0.0000 1092.7793 3183.9464 120.7005 2091.1671 3196.9840 119.9314 PRESSURE: 38960 0 0 0 0 0 0 0 0 0 GPRESSURE: 38960 0 0 0 0 0 0 0 0 0 PRESSAVG: 38960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 38960 0 0 0 0 0 0 0 0 0 TIMING: 38960 CPU: 156.435, 0.00394852/step Wall: 156.435, 0.00394852/step, 4.38725e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 38960 336.8686 1036.5444 1791.3216 44.6266 -16.5192 -1210.7325 87.9290 0.0000 1114.6945 3184.7330 123.1211 2070.0385 3199.8762 120.5332 PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 PRESSAVG: 39000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39000 0 0 0 0 0 0 0 0 0 TIMING: 39000 CPU: 156.593, 0.00395098/step Wall: 156.593, 0.00395098/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 39000 321.8337 1028.7478 1804.4549 50.5266 -16.1572 -1181.0848 89.4500 0.0000 1084.6880 3182.4589 119.8068 2097.7709 3196.6491 120.2982 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 39000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 39000 WRITING COORDINATES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 39000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 124 TCL: Running for 600 steps PRESSURE: 39000 0 0 0 0 0 0 0 0 0 GPRESSURE: 39000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 39000 321.8337 1028.7478 1804.4549 50.5266 -16.1572 -1181.0848 89.4500 0.0000 1084.6697 3182.4406 119.8048 2097.7709 3196.0881 119.8048 PRESSURE: 39040 0 0 0 0 0 0 0 0 0 GPRESSURE: 39040 0 0 0 0 0 0 0 0 0 PRESSAVG: 39040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39040 CPU: 156.787, 0.0039502/step Wall: 156.787, 0.0039502/step, 0.000614475 hours remaining, 109.390625 MB of memory in use. ENERGY: 39040 337.2026 1037.4671 1799.6325 46.9401 -16.9466 -1199.4340 91.2936 0.0000 1097.3598 3193.5151 121.2064 2096.1553 3207.3243 121.2339 PRESSURE: 39080 0 0 0 0 0 0 0 0 0 GPRESSURE: 39080 0 0 0 0 0 0 0 0 0 PRESSAVG: 39080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39080 CPU: 156.945, 0.00395115/step Wall: 156.945, 0.00395115/step, 0.000570722 hours remaining, 109.390625 MB of memory in use. ENERGY: 39080 331.3236 1036.6874 1803.0687 47.0919 -16.8980 -1207.6154 92.9216 0.0000 1110.2743 3196.8541 122.6329 2086.5798 3211.3521 121.5294 PRESSURE: 39120 0 0 0 0 0 0 0 0 0 GPRESSURE: 39120 0 0 0 0 0 0 0 0 0 PRESSAVG: 39120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39120 CPU: 157.103, 0.00394848/step Wall: 157.103, 0.00394848/step, 0.000526464 hours remaining, 109.390625 MB of memory in use. ENERGY: 39120 354.6506 1048.6608 1799.7898 48.6609 -17.3693 -1221.5779 95.4156 0.0000 1089.6014 3197.8319 120.3495 2108.2305 3210.9852 121.0165 PRESSURE: 39160 0 0 0 0 0 0 0 0 0 GPRESSURE: 39160 0 0 0 0 0 0 0 0 0 PRESSAVG: 39160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39160 CPU: 157.261, 0.0039526/step Wall: 157.261, 0.0039526/step, 0.000483095 hours remaining, 109.390625 MB of memory in use. ENERGY: 39160 340.0119 1048.5556 1805.9044 52.3545 -17.4393 -1219.5591 93.7665 0.0000 1106.0888 3209.6833 122.1706 2103.5945 3223.1454 121.3420 PRESSURE: 39200 0 0 0 0 0 0 0 0 0 GPRESSURE: 39200 0 0 0 0 0 0 0 0 0 PRESSAVG: 39200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39200 CPU: 157.419, 0.00397027/step Wall: 157.419, 0.00397027/step, 0.000441141 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39200 339.2208 1040.8888 1803.8539 46.9382 -17.2783 -1207.6000 94.8050 0.0000 1104.7207 3205.5492 122.0195 2100.8284 3219.6043 121.6945 PRESSURE: 39240 0 0 0 0 0 0 0 0 0 GPRESSURE: 39240 0 0 0 0 0 0 0 0 0 PRESSAVG: 39240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39240 CPU: 157.578, 0.00395408/step Wall: 157.578, 0.00395408/step, 0.000395408 hours remaining, 109.390625 MB of memory in use. ENERGY: 39240 327.1105 1030.5949 1807.9493 51.0659 -16.9312 -1188.5962 86.1484 0.0000 1113.1971 3210.5386 122.9557 2097.3415 3224.7767 121.5128 PRESSURE: 39280 0 0 0 0 0 0 0 0 0 GPRESSURE: 39280 0 0 0 0 0 0 0 0 0 PRESSAVG: 39280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39280 CPU: 157.736, 0.00395175/step Wall: 157.736, 0.00395175/step, 0.000351267 hours remaining, 109.390625 MB of memory in use. ENERGY: 39280 347.7501 1019.0387 1817.7871 47.3789 -17.0418 -1216.3127 86.5844 0.0000 1121.9618 3207.1465 123.9238 2085.1847 3220.6870 122.0787 PRESSURE: 39320 0 0 0 0 0 0 0 0 0 GPRESSURE: 39320 0 0 0 0 0 0 0 0 0 PRESSAVG: 39320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39320 CPU: 157.894, 0.00395295/step Wall: 157.894, 0.00395295/step, 0.000307452 hours remaining, 109.390625 MB of memory in use. ENERGY: 39320 344.3241 1049.6571 1812.0402 45.6774 -17.6511 -1196.2145 90.5528 0.0000 1088.9177 3217.3036 120.2740 2128.3859 3231.3252 122.2244 PRESSURE: 39360 0 0 0 0 0 0 0 0 0 GPRESSURE: 39360 0 0 0 0 0 0 0 0 0 PRESSAVG: 39360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39360 CPU: 158.052, 0.0039503/step Wall: 158.052, 0.0039503/step, 0.000263353 hours remaining, 109.390625 MB of memory in use. ENERGY: 39360 327.1472 1059.7218 1811.2363 47.9019 -18.1415 -1198.4578 100.7683 0.0000 1084.2064 3214.3826 119.7536 2130.1762 3227.2804 121.1522 PRESSURE: 39400 0 0 0 0 0 0 0 0 0 GPRESSURE: 39400 0 0 0 0 0 0 0 0 0 PRESSAVG: 39400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39400 0 0 0 0 0 0 0 0 0 TIMING: 39400 CPU: 158.21, 0.00394675/step Wall: 158.21, 0.00394675/step, 0.000219264 hours remaining, 109.390625 MB of memory in use. ENERGY: 39400 335.8188 1036.7031 1821.5843 47.5573 -17.8099 -1204.9384 95.1843 0.0000 1102.4601 3216.5595 121.7698 2114.0994 3230.4743 121.6615 PRESSURE: 39440 0 0 0 0 0 0 0 0 0 GPRESSURE: 39440 0 0 0 0 0 0 0 0 0 PRESSAVG: 39440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39440 0 0 0 0 0 0 0 0 0 TIMING: 39440 CPU: 158.369, 0.00397325/step Wall: 158.369, 0.00397325/step, 0.000176589 hours remaining, 109.390625 MB of memory in use. ENERGY: 39440 349.8733 1059.3769 1800.1520 42.4860 -16.9902 -1211.7461 94.3375 0.0000 1104.7909 3222.2805 122.0272 2117.4895 3235.3235 121.5232 PRESSURE: 39480 0 0 0 0 0 0 0 0 0 GPRESSURE: 39480 0 0 0 0 0 0 0 0 0 PRESSAVG: 39480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39480 0 0 0 0 0 0 0 0 0 TIMING: 39480 CPU: 158.527, 0.0039579/step Wall: 158.527, 0.0039579/step, 0.00013193 hours remaining, 109.390625 MB of memory in use. ENERGY: 39480 325.9534 1052.0645 1804.0598 44.1541 -16.8827 -1200.1070 92.5548 0.0000 1116.5718 3218.3687 123.3285 2101.7968 3233.1960 122.2520 PRESSURE: 39520 0 0 0 0 0 0 0 0 0 GPRESSURE: 39520 0 0 0 0 0 0 0 0 0 PRESSAVG: 39520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39520 0 0 0 0 0 0 0 0 0 TIMING: 39520 CPU: 158.685, 0.00395042/step Wall: 158.685, 0.00395042/step, 8.77872e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 39520 349.8357 1040.0246 1803.0890 43.6351 -16.7128 -1218.0331 91.4960 0.0000 1133.1261 3226.4607 125.1569 2093.3346 3240.9346 122.5373 PRESSURE: 39560 0 0 0 0 0 0 0 0 0 GPRESSURE: 39560 0 0 0 0 0 0 0 0 0 PRESSAVG: 39560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39560 0 0 0 0 0 0 0 0 0 TIMING: 39560 CPU: 158.843, 0.00395105/step Wall: 158.843, 0.00395105/step, 4.39005e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 39560 338.4451 1040.4160 1815.3087 44.7733 -16.9189 -1208.7511 95.7287 0.0000 1123.1311 3232.1330 124.0530 2109.0019 3246.3503 122.7987 PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 PRESSAVG: 39600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39600 0 0 0 0 0 0 0 0 0 TIMING: 39600 CPU: 159.001, 0.00394495/step Wall: 159.001, 0.00394495/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39600 336.9621 1056.0255 1794.2655 46.9954 -16.8138 -1207.5254 93.5198 0.0000 1126.0790 3229.5081 124.3786 2103.4291 3245.2790 123.1453 TCL: Setting parameter langevintemp to 125 TCL: Running for 600 steps PRESSURE: 39600 0 0 0 0 0 0 0 0 0 GPRESSURE: 39600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 39600 336.9621 1056.0255 1794.2655 46.9954 -16.8138 -1207.5254 93.5198 0.0000 1126.0624 3229.4915 124.3767 2103.4291 3244.3482 124.3767 PRESSURE: 39640 0 0 0 0 0 0 0 0 0 GPRESSURE: 39640 0 0 0 0 0 0 0 0 0 PRESSAVG: 39640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39640 CPU: 159.164, 0.00394925/step Wall: 159.164, 0.00394925/step, 0.000614328 hours remaining, 109.390625 MB of memory in use. ENERGY: 39640 346.4239 1038.4960 1801.5565 47.6613 -16.8466 -1190.8513 86.9647 0.0000 1123.9980 3237.4025 124.1487 2113.4045 3250.9661 123.5098 PRESSURE: 39680 0 0 0 0 0 0 0 0 0 GPRESSURE: 39680 0 0 0 0 0 0 0 0 0 PRESSAVG: 39680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39680 CPU: 159.323, 0.00397552/step Wall: 159.323, 0.00397552/step, 0.000574242 hours remaining, 109.390625 MB of memory in use. ENERGY: 39680 348.8392 1062.0898 1800.4819 50.7873 -17.5385 -1212.5894 87.9956 0.0000 1116.2729 3236.3389 123.2955 2120.0659 3250.6363 124.1173 PRESSURE: 39720 0 0 0 0 0 0 0 0 0 GPRESSURE: 39720 0 0 0 0 0 0 0 0 0 PRESSAVG: 39720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39720 CPU: 159.481, 0.0039488/step Wall: 159.481, 0.0039488/step, 0.000526507 hours remaining, 109.390625 MB of memory in use. ENERGY: 39720 344.5133 1052.1470 1798.0999 47.1145 -17.1079 -1201.6691 95.6760 0.0000 1111.4888 3230.2624 122.7670 2118.7737 3244.6934 123.1694 PRESSURE: 39760 0 0 0 0 0 0 0 0 0 GPRESSURE: 39760 0 0 0 0 0 0 0 0 0 PRESSAVG: 39760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39760 CPU: 159.64, 0.00395198/step Wall: 159.64, 0.00395195/step, 0.000483016 hours remaining, 109.390625 MB of memory in use. ENERGY: 39760 343.0265 1064.1418 1812.2993 49.8510 -17.0413 -1216.7658 98.4665 0.0000 1091.0510 3225.0291 120.5096 2133.9782 3238.8348 122.0054 PRESSURE: 39800 0 0 0 0 0 0 0 0 0 GPRESSURE: 39800 0 0 0 0 0 0 0 0 0 PRESSAVG: 39800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39800 CPU: 159.797, 0.00394852/step Wall: 159.797, 0.00394855/step, 0.000438728 hours remaining, 109.390625 MB of memory in use. ENERGY: 39800 330.5498 1025.6344 1812.4404 48.6802 -16.4536 -1200.3119 97.6330 0.0000 1129.6622 3227.8345 124.7743 2098.1724 3242.4001 121.9910 PRESSURE: 39840 0 0 0 0 0 0 0 0 0 GPRESSURE: 39840 0 0 0 0 0 0 0 0 0 PRESSAVG: 39840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39840 CPU: 159.955, 0.00394725/step Wall: 159.955, 0.00394725/step, 0.000394725 hours remaining, 109.390625 MB of memory in use. ENERGY: 39840 343.5297 1039.4135 1795.2844 47.4812 -16.0835 -1206.7562 93.9437 0.0000 1127.6178 3224.4306 124.5485 2096.8128 3238.1550 122.8143 PRESSURE: 39880 0 0 0 0 0 0 0 0 0 GPRESSURE: 39880 0 0 0 0 0 0 0 0 0 PRESSAVG: 39880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39880 CPU: 160.113, 0.00394905/step Wall: 160.113, 0.00394905/step, 0.000351026 hours remaining, 109.390625 MB of memory in use. ENERGY: 39880 342.6347 1051.2350 1808.8527 50.1775 -16.6118 -1204.3848 92.1346 0.0000 1103.7768 3227.8147 121.9152 2124.0379 3241.7225 122.6605 PRESSURE: 39920 0 0 0 0 0 0 0 0 0 GPRESSURE: 39920 0 0 0 0 0 0 0 0 0 PRESSAVG: 39920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39920 CPU: 160.272, 0.00396898/step Wall: 160.272, 0.00396898/step, 0.000308698 hours remaining, 109.390625 MB of memory in use. ENERGY: 39920 354.0940 1043.1330 1799.8221 45.3533 -17.6542 -1208.6772 88.3699 0.0000 1122.8177 3227.2585 124.0183 2104.4408 3241.3950 122.6469 PRESSURE: 39960 0 0 0 0 0 0 0 0 0 GPRESSURE: 39960 0 0 0 0 0 0 0 0 0 PRESSAVG: 39960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 39960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 39960 CPU: 160.43, 0.00395835/step Wall: 160.43, 0.00395835/step, 0.00026389 hours remaining, 109.390625 MB of memory in use. ENERGY: 39960 332.7063 1041.1291 1810.4192 50.7401 -17.7481 -1201.8088 95.2100 0.0000 1127.7334 3238.3812 124.5613 2110.6478 3251.5025 123.0647 PRESSURE: 40000 0 0 0 0 0 0 0 0 0 GPRESSURE: 40000 0 0 0 0 0 0 0 0 0 PRESSAVG: 40000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40000 0 0 0 0 0 0 0 0 0 TIMING: 40000 CPU: 160.589, 0.00396158/step Wall: 160.589, 0.00396158/step, 0.000220088 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40000 339.4028 1057.6300 1804.8754 49.3116 -17.2299 -1215.2987 98.4046 0.0000 1128.6509 3245.7466 124.6626 2117.0957 3260.5438 123.3859 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 40000 WRITING COORDINATES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 40040 0 0 0 0 0 0 0 0 0 GPRESSURE: 40040 0 0 0 0 0 0 0 0 0 PRESSAVG: 40040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40040 0 0 0 0 0 0 0 0 0 TIMING: 40040 CPU: 160.782, 0.00482135/step Wall: 160.782, 0.00482135/step, 0.000214282 hours remaining, 109.390625 MB of memory in use. ENERGY: 40040 347.0192 1042.3472 1797.1701 48.6895 -16.8966 -1181.9673 92.2050 0.0000 1129.3892 3257.9563 124.7442 2128.5671 3272.1431 124.1197 PRESSURE: 40080 0 0 0 0 0 0 0 0 0 GPRESSURE: 40080 0 0 0 0 0 0 0 0 0 PRESSAVG: 40080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40080 0 0 0 0 0 0 0 0 0 TIMING: 40080 CPU: 160.94, 0.00395115/step Wall: 160.94, 0.00395115/step, 0.000131705 hours remaining, 109.390625 MB of memory in use. ENERGY: 40080 351.7725 1078.0483 1786.3781 45.5925 -17.1899 -1184.4467 92.2315 0.0000 1104.3778 3256.7641 121.9816 2152.3863 3269.2833 124.5822 PRESSURE: 40120 0 0 0 0 0 0 0 0 0 GPRESSURE: 40120 0 0 0 0 0 0 0 0 0 PRESSAVG: 40120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40120 0 0 0 0 0 0 0 0 0 TIMING: 40120 CPU: 161.098, 0.00395335/step Wall: 161.098, 0.00395335/step, 8.78522e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 40120 364.8412 1058.5532 1794.2395 52.8460 -17.4195 -1199.4718 91.3658 0.0000 1120.7207 3265.6751 123.7867 2144.9543 3277.7098 124.0752 PRESSURE: 40160 0 0 0 0 0 0 0 0 0 GPRESSURE: 40160 0 0 0 0 0 0 0 0 0 PRESSAVG: 40160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40160 0 0 0 0 0 0 0 0 0 TIMING: 40160 CPU: 161.256, 0.00395077/step Wall: 161.256, 0.00395077/step, 4.38975e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 40160 345.4424 1038.8872 1815.9870 52.3866 -17.6834 -1205.8504 96.5576 0.0000 1135.5240 3261.2509 125.4218 2125.7270 3274.4895 124.8834 PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 PRESSAVG: 40200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40200 0 0 0 0 0 0 0 0 0 TIMING: 40200 CPU: 161.415, 0.00396668/step Wall: 161.415, 0.00396668/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 40200 350.0949 1061.6772 1793.6406 47.3924 -17.7343 -1210.4277 96.9881 0.0000 1128.5301 3250.1613 124.6493 2121.6312 3263.5143 123.5061 TCL: Setting parameter langevintemp to 126 TCL: Running for 600 steps PRESSURE: 40200 0 0 0 0 0 0 0 0 0 GPRESSURE: 40200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 40200 350.0949 1061.6772 1793.6406 47.3924 -17.7343 -1210.4277 96.9881 0.0000 1128.5137 3250.1449 124.6475 2121.6312 3264.0190 124.6475 LDB: ============= START OF LOAD BALANCING ============== 163.946 LDB: ============== END OF LOAD BALANCING =============== 163.946 LDB: =============== DONE WITH MIGRATION ================ 163.946 PRESSURE: 40240 0 0 0 0 0 0 0 0 0 GPRESSURE: 40240 0 0 0 0 0 0 0 0 0 PRESSAVG: 40240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40240 CPU: 161.578, 0.00395492/step Wall: 161.578, 0.00395492/step, 0.00061521 hours remaining, 109.390625 MB of memory in use. ENERGY: 40240 336.1827 1030.3133 1810.3265 47.1417 -16.8440 -1180.7164 96.5241 0.0000 1129.3990 3252.3269 124.7453 2122.9278 3266.7142 123.7361 PRESSURE: 40280 0 0 0 0 0 0 0 0 0 GPRESSURE: 40280 0 0 0 0 0 0 0 0 0 PRESSAVG: 40280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40280 CPU: 161.737, 0.00395752/step Wall: 161.737, 0.00395752/step, 0.000571642 hours remaining, 109.390625 MB of memory in use. ENERGY: 40280 344.1702 1070.2615 1791.6460 50.7536 -16.3482 -1210.3994 91.9330 0.0000 1137.4375 3259.4541 125.6331 2122.0166 3272.8438 123.8094 PRESSURE: 40320 0 0 0 0 0 0 0 0 0 GPRESSURE: 40320 0 0 0 0 0 0 0 0 0 PRESSAVG: 40320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40320 CPU: 161.895, 0.00395973/step Wall: 161.895, 0.00395973/step, 0.000527964 hours remaining, 109.390625 MB of memory in use. ENERGY: 40320 327.9697 1071.1564 1799.3945 47.3924 -16.2623 -1178.7828 87.1759 0.0000 1116.0753 3254.1192 123.2736 2138.0439 3266.5784 125.3051 LDB: ============= START OF LOAD BALANCING ============== 164.342 LDB: ============== END OF LOAD BALANCING =============== 164.342 LDB: =============== DONE WITH MIGRATION ================ 164.342 PRESSURE: 40360 0 0 0 0 0 0 0 0 0 GPRESSURE: 40360 0 0 0 0 0 0 0 0 0 PRESSAVG: 40360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40360 CPU: 162.053, 0.0039566/step Wall: 162.053, 0.0039566/step, 0.000483584 hours remaining, 109.390625 MB of memory in use. ENERGY: 40360 353.2979 1050.6865 1812.3044 44.8049 -16.7589 -1207.7837 86.7589 0.0000 1137.0256 3260.3356 125.5876 2123.3100 3273.3694 124.1373 PRESSURE: 40400 0 0 0 0 0 0 0 0 0 GPRESSURE: 40400 0 0 0 0 0 0 0 0 0 PRESSAVG: 40400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40400 CPU: 162.211, 0.0039507/step Wall: 162.211, 0.0039507/step, 0.000438967 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40400 359.0070 1052.6447 1800.4163 47.1153 -17.7972 -1197.0386 90.5371 0.0000 1121.7831 3256.6676 123.9041 2134.8845 3271.2306 124.7743 PRESSURE: 40440 0 0 0 0 0 0 0 0 0 GPRESSURE: 40440 0 0 0 0 0 0 0 0 0 PRESSAVG: 40440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40440 CPU: 162.371, 0.00397815/step Wall: 162.371, 0.00397815/step, 0.000397815 hours remaining, 109.390625 MB of memory in use. ENERGY: 40440 326.9656 1021.3876 1821.3558 47.5699 -16.8859 -1204.9616 98.8261 0.0000 1165.2431 3259.5006 128.7043 2094.2576 3275.0125 124.4697 PRESSURE: 40480 0 0 0 0 0 0 0 0 0 GPRESSURE: 40480 0 0 0 0 0 0 0 0 0 PRESSAVG: 40480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40480 CPU: 162.529, 0.00395572/step Wall: 162.529, 0.00395572/step, 0.00035162 hours remaining, 109.390625 MB of memory in use. ENERGY: 40480 343.7532 1062.8500 1811.2243 41.7890 -16.7997 -1217.5263 103.0057 0.0000 1129.7237 3258.0201 124.7811 2128.2963 3271.3745 124.5925 PRESSURE: 40520 0 0 0 0 0 0 0 0 0 GPRESSURE: 40520 0 0 0 0 0 0 0 0 0 PRESSAVG: 40520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40520 CPU: 162.687, 0.00395235/step Wall: 162.687, 0.00395235/step, 0.000307405 hours remaining, 109.390625 MB of memory in use. ENERGY: 40520 348.7574 1064.2973 1813.4561 50.1774 -17.1739 -1210.1646 92.5484 0.0000 1127.2688 3269.1670 124.5100 2141.8982 3282.1901 125.0608 PRESSURE: 40560 0 0 0 0 0 0 0 0 0 GPRESSURE: 40560 0 0 0 0 0 0 0 0 0 PRESSAVG: 40560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40560 CPU: 162.845, 0.00394923/step Wall: 162.845, 0.00394923/step, 0.000263282 hours remaining, 109.390625 MB of memory in use. ENERGY: 40560 338.7246 1043.3953 1801.5963 49.4137 -17.2211 -1176.8495 91.5607 0.0000 1126.3112 3256.9311 124.4042 2130.6200 3271.0549 125.1419 PRESSURE: 40600 0 0 0 0 0 0 0 0 0 GPRESSURE: 40600 0 0 0 0 0 0 0 0 0 PRESSAVG: 40600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40600 0 0 0 0 0 0 0 0 0 TIMING: 40600 CPU: 163.003, 0.00394832/step Wall: 163.003, 0.00394832/step, 0.000219351 hours remaining, 109.390625 MB of memory in use. ENERGY: 40600 349.7998 1065.4609 1794.8720 48.7481 -17.6346 -1201.3506 96.3607 0.0000 1123.6167 3259.8731 124.1066 2136.2563 3273.4634 124.3404 PRESSURE: 40640 0 0 0 0 0 0 0 0 0 GPRESSURE: 40640 0 0 0 0 0 0 0 0 0 PRESSAVG: 40640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40640 0 0 0 0 0 0 0 0 0 TIMING: 40640 CPU: 163.161, 0.0039536/step Wall: 163.161, 0.0039536/step, 0.000175716 hours remaining, 109.390625 MB of memory in use. ENERGY: 40640 341.1815 1063.3685 1797.6990 44.7291 -17.0581 -1196.1887 93.6734 0.0000 1133.0400 3260.4448 125.1474 2127.4047 3274.1018 124.9105 PRESSURE: 40680 0 0 0 0 0 0 0 0 0 GPRESSURE: 40680 0 0 0 0 0 0 0 0 0 PRESSAVG: 40680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40680 0 0 0 0 0 0 0 0 0 TIMING: 40680 CPU: 163.32, 0.00397202/step Wall: 163.32, 0.00397202/step, 0.000132401 hours remaining, 109.390625 MB of memory in use. ENERGY: 40680 337.6771 1050.2278 1807.1942 46.8224 -16.9305 -1179.8114 99.7627 0.0000 1118.0374 3262.9796 123.4903 2144.9423 3277.5151 124.6278 PRESSURE: 40720 0 0 0 0 0 0 0 0 0 GPRESSURE: 40720 0 0 0 0 0 0 0 0 0 PRESSAVG: 40720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40720 0 0 0 0 0 0 0 0 0 TIMING: 40720 CPU: 163.478, 0.00394905/step Wall: 163.478, 0.00394905/step, 8.77566e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 40720 357.3971 1068.2972 1799.0337 52.3803 -17.1120 -1221.6411 102.3423 0.0000 1124.9533 3265.6509 124.2542 2140.6975 3279.1311 124.9564 PRESSURE: 40760 0 0 0 0 0 0 0 0 0 GPRESSURE: 40760 0 0 0 0 0 0 0 0 0 PRESSAVG: 40760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40760 0 0 0 0 0 0 0 0 0 TIMING: 40760 CPU: 163.636, 0.00395278/step Wall: 163.636, 0.00395278/step, 4.39197e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 40760 348.5359 1061.0182 1811.3912 45.8313 -17.2514 -1222.3659 98.5993 0.0000 1136.2407 3261.9993 125.5010 2125.7586 3276.3457 124.3215 PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 PRESSAVG: 40800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40800 0 0 0 0 0 0 0 0 0 TIMING: 40800 CPU: 163.794, 0.00394595/step Wall: 163.794, 0.00394595/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40800 330.0663 1056.1730 1814.5351 53.2699 -17.5032 -1183.7771 95.4568 0.0000 1121.1227 3269.3435 123.8311 2148.2208 3282.3407 125.3657 TCL: Setting parameter langevintemp to 127 TCL: Running for 600 steps PRESSURE: 40800 0 0 0 0 0 0 0 0 0 GPRESSURE: 40800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40800 330.0663 1056.1730 1814.5351 53.2699 -17.5032 -1183.7771 95.4568 0.0000 1121.1047 3269.3255 123.8291 2148.2208 3282.3730 123.8291 PRESSURE: 40840 0 0 0 0 0 0 0 0 0 GPRESSURE: 40840 0 0 0 0 0 0 0 0 0 PRESSAVG: 40840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40840 CPU: 163.957, 0.0039484/step Wall: 163.957, 0.0039484/step, 0.000614196 hours remaining, 109.390625 MB of memory in use. ENERGY: 40840 347.6937 1070.4681 1822.5199 49.2667 -17.7215 -1217.4835 95.4366 0.0000 1121.3936 3271.5736 123.8610 2150.1800 3285.5440 124.8620 PRESSURE: 40880 0 0 0 0 0 0 0 0 0 GPRESSURE: 40880 0 0 0 0 0 0 0 0 0 PRESSAVG: 40880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40880 CPU: 164.115, 0.00394912/step Wall: 164.115, 0.00394912/step, 0.000570429 hours remaining, 109.390625 MB of memory in use. ENERGY: 40880 343.8608 1073.3885 1812.3182 49.0492 -17.9857 -1215.8291 96.2808 0.0000 1129.1072 3270.1900 124.7130 2141.0828 3284.2247 125.6128 PRESSURE: 40920 0 0 0 0 0 0 0 0 0 GPRESSURE: 40920 0 0 0 0 0 0 0 0 0 PRESSAVG: 40920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40920 CPU: 164.274, 0.0039598/step Wall: 164.274, 0.0039598/step, 0.000527974 hours remaining, 109.390625 MB of memory in use. ENERGY: 40920 320.7306 1068.9405 1812.9102 53.2224 -18.0268 -1186.7199 89.6066 0.0000 1131.2025 3271.8662 124.9445 2140.6636 3286.2493 124.8354 PRESSURE: 40960 0 0 0 0 0 0 0 0 0 GPRESSURE: 40960 0 0 0 0 0 0 0 0 0 PRESSAVG: 40960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 40960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 40960 CPU: 164.432, 0.00396955/step Wall: 164.432, 0.00396955/step, 0.000485167 hours remaining, 109.390625 MB of memory in use. ENERGY: 40960 335.3488 1060.6354 1815.3328 44.9604 -17.2180 -1211.3967 95.0624 0.0000 1146.3632 3269.0883 126.6190 2122.7251 3284.4477 125.1862 PRESSURE: 41000 0 0 0 0 0 0 0 0 0 GPRESSURE: 41000 0 0 0 0 0 0 0 0 0 PRESSAVG: 41000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41000 CPU: 164.591, 0.00395657/step Wall: 164.591, 0.00395657/step, 0.000439619 hours remaining, 109.390625 MB of memory in use. ENERGY: 41000 341.0439 1053.4855 1813.5239 47.7326 -17.6068 -1207.4034 90.5854 0.0000 1155.3066 3276.6677 127.6068 2121.3611 3291.8880 125.5325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 41000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 41000 WRITING COORDINATES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 41000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 41040 0 0 0 0 0 0 0 0 0 GPRESSURE: 41040 0 0 0 0 0 0 0 0 0 PRESSAVG: 41040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41040 CPU: 164.825, 0.00584452/step Wall: 164.825, 0.00584452/step, 0.000584452 hours remaining, 109.390625 MB of memory in use. ENERGY: 41040 352.5954 1043.8730 1814.3959 48.5981 -17.7485 -1196.9399 87.9315 0.0000 1149.7632 3282.4688 126.9945 2132.7056 3298.1282 125.7579 PRESSURE: 41080 0 0 0 0 0 0 0 0 0 GPRESSURE: 41080 0 0 0 0 0 0 0 0 0 PRESSAVG: 41080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41080 CPU: 164.983, 0.00395085/step Wall: 164.983, 0.00395085/step, 0.000351187 hours remaining, 109.390625 MB of memory in use. ENERGY: 41080 340.1793 1046.9454 1810.5440 48.0968 -17.5676 -1194.3451 90.6591 0.0000 1153.5195 3278.0313 127.4094 2124.5118 3292.1263 125.9198 PRESSURE: 41120 0 0 0 0 0 0 0 0 0 GPRESSURE: 41120 0 0 0 0 0 0 0 0 0 PRESSAVG: 41120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41120 CPU: 165.141, 0.00395157/step Wall: 165.141, 0.00395157/step, 0.000307345 hours remaining, 109.390625 MB of memory in use. ENERGY: 41120 351.2247 1045.8542 1800.6922 49.6625 -17.6206 -1185.4264 94.0414 0.0000 1147.3861 3285.8140 126.7320 2138.4279 3299.2627 126.1741 PRESSURE: 41160 0 0 0 0 0 0 0 0 0 GPRESSURE: 41160 0 0 0 0 0 0 0 0 0 PRESSAVG: 41160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41160 CPU: 165.3, 0.00397418/step Wall: 165.3, 0.00397418/step, 0.000264945 hours remaining, 109.390625 MB of memory in use. ENERGY: 41160 355.1647 1057.2240 1809.9079 50.0014 -17.7956 -1215.7596 98.6144 0.0000 1157.8619 3295.2191 127.8891 2137.3572 3309.4363 126.2784 PRESSURE: 41200 0 0 0 0 0 0 0 0 0 GPRESSURE: 41200 0 0 0 0 0 0 0 0 0 PRESSAVG: 41200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41200 0 0 0 0 0 0 0 0 0 TIMING: 41200 CPU: 165.458, 0.00394975/step Wall: 165.458, 0.00394975/step, 0.000219431 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41200 344.9453 1073.5985 1817.5518 55.9872 -17.2163 -1214.3253 98.3968 0.0000 1148.8497 3307.7877 126.8936 2158.9380 3321.5257 126.4042 PRESSURE: 41240 0 0 0 0 0 0 0 0 0 GPRESSURE: 41240 0 0 0 0 0 0 0 0 0 PRESSAVG: 41240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41240 0 0 0 0 0 0 0 0 0 TIMING: 41240 CPU: 165.616, 0.00395235/step Wall: 165.616, 0.00395235/step, 0.00017566 hours remaining, 109.390625 MB of memory in use. ENERGY: 41240 350.9294 1035.8916 1817.0077 50.2170 -17.8173 -1182.0523 98.4202 0.0000 1156.5361 3309.1323 127.7426 2152.5963 3322.8724 126.9396 PRESSURE: 41280 0 0 0 0 0 0 0 0 0 GPRESSURE: 41280 0 0 0 0 0 0 0 0 0 PRESSAVG: 41280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41280 0 0 0 0 0 0 0 0 0 TIMING: 41280 CPU: 165.774, 0.00395003/step Wall: 165.774, 0.00395003/step, 0.000131668 hours remaining, 109.390625 MB of memory in use. ENERGY: 41280 357.9415 1051.0434 1826.1901 52.0653 -17.5718 -1195.1706 93.9202 0.0000 1142.9431 3311.3612 126.2413 2168.4181 3325.5241 127.0242 PRESSURE: 41320 0 0 0 0 0 0 0 0 0 GPRESSURE: 41320 0 0 0 0 0 0 0 0 0 PRESSAVG: 41320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41320 0 0 0 0 0 0 0 0 0 TIMING: 41320 CPU: 165.932, 0.00394995/step Wall: 165.932, 0.00394995/step, 8.77766e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 41320 355.7690 1055.3784 1820.7263 50.3445 -17.6168 -1185.4394 90.6189 0.0000 1133.0924 3302.8733 125.1532 2169.7810 3316.5388 127.0526 PRESSURE: 41360 0 0 0 0 0 0 0 0 0 GPRESSURE: 41360 0 0 0 0 0 0 0 0 0 PRESSAVG: 41360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41360 0 0 0 0 0 0 0 0 0 TIMING: 41360 CPU: 166.09, 0.00394948/step Wall: 166.09, 0.00394948/step, 4.38831e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 41360 346.2175 1063.4831 1810.6749 52.0197 -17.7003 -1210.9058 88.9239 0.0000 1158.8060 3291.5190 127.9934 2132.7130 3305.2363 127.8523 PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 PRESSAVG: 41400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41400 0 0 0 0 0 0 0 0 0 TIMING: 41400 CPU: 166.247, 0.00394573/step Wall: 166.247, 0.00394573/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 41400 378.7526 1056.8317 1816.3597 49.2756 -17.2127 -1226.5566 94.9209 0.0000 1135.2942 3287.6655 125.3964 2152.3713 3301.4751 125.9935 TCL: Setting parameter langevintemp to 128 TCL: Running for 600 steps PRESSURE: 41400 0 0 0 0 0 0 0 0 0 GPRESSURE: 41400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 41400 378.7526 1056.8317 1816.3597 49.2756 -17.2127 -1226.5566 94.9209 0.0000 1135.2780 3287.6493 125.3946 2152.3713 3301.2519 125.3946 PRESSURE: 41440 0 0 0 0 0 0 0 0 0 GPRESSURE: 41440 0 0 0 0 0 0 0 0 0 PRESSAVG: 41440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41440 CPU: 166.412, 0.00397505/step Wall: 166.412, 0.00397505/step, 0.000618341 hours remaining, 109.390625 MB of memory in use. ENERGY: 41440 340.6933 1073.6441 1815.5868 48.7802 -17.1994 -1205.1659 93.6669 0.0000 1143.8881 3293.8940 126.3456 2150.0059 3307.6794 125.6305 PRESSURE: 41480 0 0 0 0 0 0 0 0 0 GPRESSURE: 41480 0 0 0 0 0 0 0 0 0 PRESSAVG: 41480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41480 CPU: 166.57, 0.00395657/step Wall: 166.57, 0.00395657/step, 0.000571505 hours remaining, 109.390625 MB of memory in use. ENERGY: 41480 352.7497 1067.0555 1810.1845 50.3172 -17.0320 -1213.1164 94.7038 0.0000 1140.5312 3285.3935 125.9748 2144.8623 3298.9136 126.6968 PRESSURE: 41520 0 0 0 0 0 0 0 0 0 GPRESSURE: 41520 0 0 0 0 0 0 0 0 0 PRESSAVG: 41520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41520 CPU: 166.728, 0.0039501/step Wall: 166.728, 0.0039501/step, 0.00052668 hours remaining, 109.390625 MB of memory in use. ENERGY: 41520 333.7224 1062.0954 1805.2578 48.4558 -16.9886 -1188.8587 94.2550 0.0000 1140.7829 3278.7221 126.0026 2137.9392 3292.5194 125.5056 PRESSURE: 41560 0 0 0 0 0 0 0 0 0 GPRESSURE: 41560 0 0 0 0 0 0 0 0 0 PRESSAVG: 41560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41560 CPU: 166.886, 0.00394998/step Wall: 166.886, 0.00394998/step, 0.000482775 hours remaining, 109.390625 MB of memory in use. ENERGY: 41560 346.4435 1072.5730 1799.9745 50.1615 -17.7850 -1209.2861 96.1307 0.0000 1121.5982 3259.8103 123.8836 2138.2121 3272.9958 124.5373 PRESSURE: 41600 0 0 0 0 0 0 0 0 0 GPRESSURE: 41600 0 0 0 0 0 0 0 0 0 PRESSAVG: 41600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41600 CPU: 167.045, 0.0039517/step Wall: 167.045, 0.0039517/step, 0.000439078 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 41600 332.0124 1051.7308 1818.9706 53.1732 -17.9257 -1208.0673 90.7695 0.0000 1132.4626 3253.1263 125.0837 2120.6637 3267.0893 124.2479 PRESSURE: 41640 0 0 0 0 0 0 0 0 0 GPRESSURE: 41640 0 0 0 0 0 0 0 0 0 PRESSAVG: 41640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41640 CPU: 167.203, 0.00395117/step Wall: 167.203, 0.00395117/step, 0.000395117 hours remaining, 109.390625 MB of memory in use. ENERGY: 41640 343.9298 1077.3266 1793.0651 42.8429 -17.9505 -1193.3916 95.8192 0.0000 1114.8807 3256.5224 123.1417 2141.6416 3270.4733 123.7684 PRESSURE: 41680 0 0 0 0 0 0 0 0 0 GPRESSURE: 41680 0 0 0 0 0 0 0 0 0 PRESSAVG: 41680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41680 CPU: 167.362, 0.00397665/step Wall: 167.362, 0.00397665/step, 0.00035348 hours remaining, 109.390625 MB of memory in use. ENERGY: 41680 361.2196 1055.5108 1802.5872 49.8534 -17.3253 -1202.9223 91.8694 0.0000 1126.0211 3266.8139 124.3722 2140.7928 3279.9967 124.3708 PRESSURE: 41720 0 0 0 0 0 0 0 0 0 GPRESSURE: 41720 0 0 0 0 0 0 0 0 0 PRESSAVG: 41720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41720 CPU: 167.52, 0.0039534/step Wall: 167.52, 0.0039534/step, 0.000307487 hours remaining, 109.390625 MB of memory in use. ENERGY: 41720 344.8375 1072.6368 1813.3661 50.2540 -17.0861 -1200.1272 89.4906 0.0000 1101.7813 3255.1532 121.6948 2153.3719 3269.3458 124.2374 PRESSURE: 41760 0 0 0 0 0 0 0 0 0 GPRESSURE: 41760 0 0 0 0 0 0 0 0 0 PRESSAVG: 41760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 41760 CPU: 167.678, 0.00395557/step Wall: 167.678, 0.00395557/step, 0.000263705 hours remaining, 109.390625 MB of memory in use. ENERGY: 41760 336.1309 1078.8837 1806.5315 42.3641 -17.2061 -1195.4625 90.1592 0.0000 1113.0622 3254.4631 122.9408 2141.4009 3268.4444 123.7910 PRESSURE: 41800 0 0 0 0 0 0 0 0 0 GPRESSURE: 41800 0 0 0 0 0 0 0 0 0 PRESSAVG: 41800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41800 0 0 0 0 0 0 0 0 0 TIMING: 41800 CPU: 167.836, 0.00395595/step Wall: 167.836, 0.00395595/step, 0.000219775 hours remaining, 109.390625 MB of memory in use. ENERGY: 41800 340.5212 1069.7875 1802.1544 49.6592 -16.8066 -1216.9122 94.7305 0.0000 1124.6572 3247.7913 124.2215 2123.1341 3262.3460 123.9050 PRESSURE: 41840 0 0 0 0 0 0 0 0 0 GPRESSURE: 41840 0 0 0 0 0 0 0 0 0 PRESSAVG: 41840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41840 0 0 0 0 0 0 0 0 0 TIMING: 41840 CPU: 167.994, 0.00395315/step Wall: 167.994, 0.00395315/step, 0.000175696 hours remaining, 109.390625 MB of memory in use. ENERGY: 41840 355.7917 1066.0390 1804.6685 49.8193 -17.0244 -1223.4140 94.9922 0.0000 1102.9926 3233.8650 121.8286 2130.8724 3246.9973 123.1696 PRESSURE: 41880 0 0 0 0 0 0 0 0 0 GPRESSURE: 41880 0 0 0 0 0 0 0 0 0 PRESSAVG: 41880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41880 0 0 0 0 0 0 0 0 0 TIMING: 41880 CPU: 168.152, 0.0039489/step Wall: 168.152, 0.0039489/step, 0.00013163 hours remaining, 109.390625 MB of memory in use. ENERGY: 41880 340.0828 1048.6901 1820.8951 49.6022 -16.6136 -1222.6213 94.1212 0.0000 1115.1589 3229.3154 123.1724 2114.1565 3243.1551 123.4664 PRESSURE: 41920 0 0 0 0 0 0 0 0 0 GPRESSURE: 41920 0 0 0 0 0 0 0 0 0 PRESSAVG: 41920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41920 0 0 0 0 0 0 0 0 0 TIMING: 41920 CPU: 168.311, 0.00397313/step Wall: 168.311, 0.0039731/step, 8.82912e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 41920 338.3026 1046.9671 1810.2086 43.0060 -16.9888 -1204.7108 89.7349 0.0000 1116.9745 3223.4941 123.3729 2106.5196 3237.1773 122.3821 PRESSURE: 41960 0 0 0 0 0 0 0 0 0 GPRESSURE: 41960 0 0 0 0 0 0 0 0 0 PRESSAVG: 41960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 41960 0 0 0 0 0 0 0 0 0 TIMING: 41960 CPU: 168.469, 0.00395575/step Wall: 168.469, 0.00395578/step, 4.39531e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 41960 343.9133 1050.2760 1803.1283 51.0595 -17.5588 -1221.0231 86.0673 0.0000 1126.4155 3222.2780 124.4157 2095.8626 3236.2600 123.1213 PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 PRESSAVG: 42000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42000 0 0 0 0 0 0 0 0 0 TIMING: 42000 CPU: 168.628, 0.00395092/step Wall: 168.627, 0.00395092/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 351.0734 1025.3073 1814.5115 50.3388 -17.6114 -1200.2090 88.7458 0.0000 1117.3744 3229.5308 123.4171 2112.1564 3243.0922 122.2301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 42000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 42000 WRITING COORDINATES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 42000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 129 TCL: Running for 600 steps PRESSURE: 42000 0 0 0 0 0 0 0 0 0 GPRESSURE: 42000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42000 351.0734 1025.3073 1814.5115 50.3388 -17.6114 -1200.2090 88.7458 0.0000 1117.3570 3229.5134 123.4152 2112.1564 3243.2099 123.4152 PRESSURE: 42040 0 0 0 0 0 0 0 0 0 GPRESSURE: 42040 0 0 0 0 0 0 0 0 0 PRESSAVG: 42040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42040 CPU: 168.88, 0.00396237/step Wall: 168.88, 0.0039624/step, 0.000616373 hours remaining, 109.390625 MB of memory in use. ENERGY: 42040 325.3618 1076.7572 1802.7684 45.3954 -17.2879 -1186.9122 92.7912 0.0000 1091.7607 3230.6346 120.5880 2138.8739 3243.1904 122.4653 PRESSURE: 42080 0 0 0 0 0 0 0 0 0 GPRESSURE: 42080 0 0 0 0 0 0 0 0 0 PRESSAVG: 42080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42080 CPU: 169.038, 0.00395178/step Wall: 169.038, 0.00395178/step, 0.000570812 hours remaining, 109.390625 MB of memory in use. ENERGY: 42080 349.9926 1075.7283 1804.0973 49.0382 -17.3505 -1225.9089 96.8933 0.0000 1113.2685 3245.7588 122.9636 2132.4903 3258.0336 123.4840 PRESSURE: 42120 0 0 0 0 0 0 0 0 0 GPRESSURE: 42120 0 0 0 0 0 0 0 0 0 PRESSAVG: 42120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42120 CPU: 169.196, 0.00394692/step Wall: 169.196, 0.00394692/step, 0.000526257 hours remaining, 109.390625 MB of memory in use. ENERGY: 42120 335.5402 1063.4718 1806.0068 40.4485 -17.2864 -1212.0399 94.2598 0.0000 1131.3329 3241.7338 124.9589 2110.4008 3257.1442 123.5685 PRESSURE: 42160 0 0 0 0 0 0 0 0 0 GPRESSURE: 42160 0 0 0 0 0 0 0 0 0 PRESSAVG: 42160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42160 CPU: 169.355, 0.00397317/step Wall: 169.355, 0.00397317/step, 0.00048561 hours remaining, 109.390625 MB of memory in use. ENERGY: 42160 337.1571 1083.2655 1810.1547 46.5377 -17.6037 -1205.8696 90.8769 0.0000 1098.2715 3242.7902 121.3071 2144.5187 3255.4133 123.5587 PRESSURE: 42200 0 0 0 0 0 0 0 0 0 GPRESSURE: 42200 0 0 0 0 0 0 0 0 0 PRESSAVG: 42200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42200 CPU: 169.513, 0.00395385/step Wall: 169.513, 0.00395385/step, 0.000439317 hours remaining, 109.390625 MB of memory in use. ENERGY: 42200 339.4023 1063.0273 1808.8950 48.8607 -17.5678 -1192.6604 94.3082 0.0000 1098.9977 3243.2631 121.3874 2144.2653 3256.5898 123.2698 PRESSURE: 42240 0 0 0 0 0 0 0 0 0 GPRESSURE: 42240 0 0 0 0 0 0 0 0 0 PRESSAVG: 42240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42240 CPU: 169.671, 0.0039499/step Wall: 169.671, 0.0039499/step, 0.00039499 hours remaining, 109.390625 MB of memory in use. ENERGY: 42240 334.5611 1064.8895 1803.8769 51.4844 -17.4227 -1193.2699 95.8393 0.0000 1108.7524 3248.7110 122.4648 2139.9587 3263.8423 123.4098 PRESSURE: 42280 0 0 0 0 0 0 0 0 0 GPRESSURE: 42280 0 0 0 0 0 0 0 0 0 PRESSAVG: 42280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42280 CPU: 169.829, 0.0039487/step Wall: 169.829, 0.0039487/step, 0.000350996 hours remaining, 109.390625 MB of memory in use. ENERGY: 42280 328.2471 1074.9236 1823.3491 47.5076 -17.4151 -1217.8334 90.4454 0.0000 1122.3143 3251.5387 123.9627 2129.2244 3264.0364 123.5945 PRESSURE: 42320 0 0 0 0 0 0 0 0 0 GPRESSURE: 42320 0 0 0 0 0 0 0 0 0 PRESSAVG: 42320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42320 CPU: 169.987, 0.00395018/step Wall: 169.987, 0.00395018/step, 0.000307236 hours remaining, 109.390625 MB of memory in use. ENERGY: 42320 353.9528 1060.5266 1814.1485 44.1183 -17.2517 -1202.8311 93.0296 0.0000 1113.2432 3258.9361 122.9608 2145.6929 3271.3970 124.4129 PRESSURE: 42360 0 0 0 0 0 0 0 0 0 GPRESSURE: 42360 0 0 0 0 0 0 0 0 0 PRESSAVG: 42360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42360 CPU: 170.145, 0.00394948/step Wall: 170.145, 0.00394948/step, 0.000263298 hours remaining, 109.390625 MB of memory in use. ENERGY: 42360 343.5402 1058.5737 1815.0669 50.3375 -17.8074 -1186.7268 87.5722 0.0000 1114.2338 3264.7900 123.0702 2150.5562 3278.4489 124.8632 PRESSURE: 42400 0 0 0 0 0 0 0 0 0 GPRESSURE: 42400 0 0 0 0 0 0 0 0 0 PRESSAVG: 42400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42400 0 0 0 0 0 0 0 0 0 TIMING: 42400 CPU: 170.304, 0.00397387/step Wall: 170.304, 0.00397387/step, 0.000220771 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42400 346.2762 1082.9754 1811.5763 51.4272 -17.3113 -1234.1657 92.5185 0.0000 1134.9478 3268.2444 125.3581 2133.2967 3281.9058 125.1181 PRESSURE: 42440 0 0 0 0 0 0 0 0 0 GPRESSURE: 42440 0 0 0 0 0 0 0 0 0 PRESSAVG: 42440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42440 0 0 0 0 0 0 0 0 0 TIMING: 42440 CPU: 170.462, 0.00394965/step Wall: 170.462, 0.00394965/step, 0.00017554 hours remaining, 109.390625 MB of memory in use. ENERGY: 42440 333.6075 1043.6563 1826.4732 48.1567 -16.9284 -1177.3632 93.1944 0.0000 1125.1463 3275.9428 124.2755 2150.7965 3289.8761 124.8410 PRESSURE: 42480 0 0 0 0 0 0 0 0 0 GPRESSURE: 42480 0 0 0 0 0 0 0 0 0 PRESSAVG: 42480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42480 0 0 0 0 0 0 0 0 0 TIMING: 42480 CPU: 170.62, 0.0039547/step Wall: 170.62, 0.0039547/step, 0.000131823 hours remaining, 109.390625 MB of memory in use. ENERGY: 42480 347.8669 1061.8908 1818.0882 49.2281 -17.6995 -1202.6283 92.6235 0.0000 1121.9632 3271.3330 123.9240 2149.3698 3285.6614 125.0345 PRESSURE: 42520 0 0 0 0 0 0 0 0 0 GPRESSURE: 42520 0 0 0 0 0 0 0 0 0 PRESSAVG: 42520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42520 0 0 0 0 0 0 0 0 0 TIMING: 42520 CPU: 170.778, 0.0039518/step Wall: 170.778, 0.0039518/step, 8.78178e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 42520 363.5013 1056.3016 1798.2818 45.9998 -16.7506 -1205.3338 94.7814 0.0000 1132.9591 3269.7406 125.1385 2136.7815 3283.4213 124.8251 PRESSURE: 42560 0 0 0 0 0 0 0 0 0 GPRESSURE: 42560 0 0 0 0 0 0 0 0 0 PRESSAVG: 42560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42560 0 0 0 0 0 0 0 0 0 TIMING: 42560 CPU: 170.936, 0.0039514/step Wall: 170.936, 0.0039514/step, 4.39045e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 42560 349.4060 1066.3908 1803.1646 49.2987 -17.3716 -1209.1499 98.0810 0.0000 1126.1777 3265.9974 124.3895 2139.8197 3280.5525 124.8412 PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 PRESSAVG: 42600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42600 0 0 0 0 0 0 0 0 0 TIMING: 42600 CPU: 171.094, 0.0039428/step Wall: 171.094, 0.0039428/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 42600 350.1838 1066.3937 1803.5565 43.8920 -17.1281 -1200.9332 106.0835 0.0000 1121.7434 3273.7917 123.8997 2152.0482 3287.7847 123.9541 TCL: Setting parameter langevintemp to 130 TCL: Running for 600 steps PRESSURE: 42600 0 0 0 0 0 0 0 0 0 GPRESSURE: 42600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 42600 350.1838 1066.3937 1803.5565 43.8920 -17.1281 -1200.9332 106.0835 0.0000 1121.7255 3273.7737 123.8977 2152.0482 3287.7730 123.8977 PRESSURE: 42640 0 0 0 0 0 0 0 0 0 GPRESSURE: 42640 0 0 0 0 0 0 0 0 0 PRESSAVG: 42640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42640 CPU: 171.257, 0.0039475/step Wall: 171.257, 0.0039475/step, 0.000614055 hours remaining, 109.390625 MB of memory in use. ENERGY: 42640 350.3746 1049.5060 1817.0121 50.0923 -17.2368 -1206.4493 103.4310 0.0000 1135.6780 3282.4078 125.4388 2146.7298 3296.0385 124.9850 PRESSURE: 42680 0 0 0 0 0 0 0 0 0 GPRESSURE: 42680 0 0 0 0 0 0 0 0 0 PRESSAVG: 42680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42680 CPU: 171.417, 0.00398038/step Wall: 171.417, 0.00398035/step, 0.00057494 hours remaining, 109.390625 MB of memory in use. ENERGY: 42680 345.7253 1055.1182 1819.0296 51.0860 -17.5774 -1191.4445 88.0497 0.0000 1120.5203 3270.5072 123.7646 2149.9869 3283.2874 125.0082 PRESSURE: 42720 0 0 0 0 0 0 0 0 0 GPRESSURE: 42720 0 0 0 0 0 0 0 0 0 PRESSAVG: 42720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42720 CPU: 171.575, 0.00395112/step Wall: 171.575, 0.00395115/step, 0.00052682 hours remaining, 109.390625 MB of memory in use. ENERGY: 42720 343.2047 1044.5664 1827.9386 48.6230 -17.0940 -1190.8301 83.5914 0.0000 1127.6163 3267.6163 124.5484 2140.0000 3281.6548 124.7254 PRESSURE: 42760 0 0 0 0 0 0 0 0 0 GPRESSURE: 42760 0 0 0 0 0 0 0 0 0 PRESSAVG: 42760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42760 CPU: 171.733, 0.0039539/step Wall: 171.733, 0.0039539/step, 0.000483255 hours remaining, 109.390625 MB of memory in use. ENERGY: 42760 361.2683 1070.0453 1802.8795 54.1332 -18.0358 -1205.6261 86.3563 0.0000 1134.6274 3285.6481 125.3228 2151.0207 3298.3769 125.9590 PRESSURE: 42800 0 0 0 0 0 0 0 0 0 GPRESSURE: 42800 0 0 0 0 0 0 0 0 0 PRESSAVG: 42800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42800 CPU: 171.891, 0.00395187/step Wall: 171.891, 0.00395185/step, 0.000439094 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 42800 353.7441 1060.7217 1807.8816 44.3059 -17.1167 -1209.7218 96.2058 0.0000 1149.0979 3285.1186 126.9211 2136.0207 3299.7554 126.2155 PRESSURE: 42840 0 0 0 0 0 0 0 0 0 GPRESSURE: 42840 0 0 0 0 0 0 0 0 0 PRESSAVG: 42840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42840 CPU: 172.049, 0.00395758/step Wall: 172.049, 0.0039576/step, 0.00039576 hours remaining, 109.390625 MB of memory in use. ENERGY: 42840 337.4062 1050.5262 1821.2664 54.3791 -16.9495 -1202.5406 98.0446 0.0000 1136.1481 3278.2805 125.4907 2142.1324 3292.5639 125.7315 PRESSURE: 42880 0 0 0 0 0 0 0 0 0 GPRESSURE: 42880 0 0 0 0 0 0 0 0 0 PRESSAVG: 42880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42880 CPU: 172.207, 0.00394642/step Wall: 172.207, 0.00394642/step, 0.000350793 hours remaining, 109.390625 MB of memory in use. ENERGY: 42880 354.1037 1051.7664 1817.0301 53.0446 -18.1138 -1208.5669 96.8080 0.0000 1138.4688 3284.5407 125.7470 2146.0719 3297.8003 125.2066 PRESSURE: 42920 0 0 0 0 0 0 0 0 0 GPRESSURE: 42920 0 0 0 0 0 0 0 0 0 PRESSAVG: 42920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42920 CPU: 172.366, 0.00397515/step Wall: 172.366, 0.00397513/step, 0.000309177 hours remaining, 109.390625 MB of memory in use. ENERGY: 42920 338.4378 1037.7074 1809.4239 56.6777 -17.2387 -1183.9158 94.2438 0.0000 1145.3336 3280.6696 126.5053 2135.3360 3294.8613 125.7748 PRESSURE: 42960 0 0 0 0 0 0 0 0 0 GPRESSURE: 42960 0 0 0 0 0 0 0 0 0 PRESSAVG: 42960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 42960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 42960 CPU: 172.524, 0.0039535/step Wall: 172.524, 0.00395352/step, 0.000263568 hours remaining, 109.390625 MB of memory in use. ENERGY: 42960 347.6879 1055.2769 1812.7181 45.9390 -17.1723 -1200.6580 91.6989 0.0000 1147.6104 3283.1009 126.7568 2135.4905 3297.0265 125.7375 PRESSURE: 43000 0 0 0 0 0 0 0 0 0 GPRESSURE: 43000 0 0 0 0 0 0 0 0 0 PRESSAVG: 43000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43000 0 0 0 0 0 0 0 0 0 TIMING: 43000 CPU: 172.682, 0.00395395/step Wall: 172.682, 0.00395395/step, 0.000219664 hours remaining, 109.390625 MB of memory in use. ENERGY: 43000 352.9521 1053.3417 1827.5442 44.9937 -16.8909 -1219.0265 95.6338 0.0000 1152.3382 3290.8863 127.2790 2138.5481 3304.7064 126.3764 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 43000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 43000 WRITING COORDINATES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 43000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 43040 0 0 0 0 0 0 0 0 0 GPRESSURE: 43040 0 0 0 0 0 0 0 0 0 PRESSAVG: 43040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43040 0 0 0 0 0 0 0 0 0 TIMING: 43040 CPU: 172.88, 0.00493292/step Wall: 172.88, 0.00493292/step, 0.000219241 hours remaining, 109.390625 MB of memory in use. ENERGY: 43040 355.1312 1040.3315 1826.5442 44.5015 -16.3552 -1215.1614 97.1657 0.0000 1159.0718 3291.2292 128.0227 2132.1574 3305.3968 125.9518 PRESSURE: 43080 0 0 0 0 0 0 0 0 0 GPRESSURE: 43080 0 0 0 0 0 0 0 0 0 PRESSAVG: 43080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43080 0 0 0 0 0 0 0 0 0 TIMING: 43080 CPU: 173.038, 0.00395153/step Wall: 173.038, 0.00395153/step, 0.000131718 hours remaining, 109.390625 MB of memory in use. ENERGY: 43080 341.2361 1054.7915 1801.9096 52.6369 -16.2429 -1214.1172 98.5800 0.0000 1159.5153 3278.3093 128.0717 2118.7940 3293.5007 126.4262 PRESSURE: 43120 0 0 0 0 0 0 0 0 0 GPRESSURE: 43120 0 0 0 0 0 0 0 0 0 PRESSAVG: 43120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43120 0 0 0 0 0 0 0 0 0 TIMING: 43120 CPU: 173.196, 0.00394815/step Wall: 173.196, 0.00394815/step, 8.77367e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 43120 336.9794 1054.3015 1820.0080 47.3313 -17.2090 -1191.3592 100.7960 0.0000 1127.4074 3278.2554 124.5253 2150.8480 3292.0003 125.1021 PRESSURE: 43160 0 0 0 0 0 0 0 0 0 GPRESSURE: 43160 0 0 0 0 0 0 0 0 0 PRESSAVG: 43160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43160 0 0 0 0 0 0 0 0 0 TIMING: 43160 CPU: 173.356, 0.00400955/step Wall: 173.356, 0.00400955/step, 4.45506e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 43160 328.3905 1084.3807 1805.4604 47.7122 -17.2529 -1196.9661 95.3445 0.0000 1127.0159 3274.0851 124.4820 2147.0691 3287.5158 125.3580 PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 PRESSAVG: 43200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43200 0 0 0 0 0 0 0 0 0 TIMING: 43200 CPU: 173.514, 0.00394892/step Wall: 173.514, 0.00394892/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43200 333.1673 1077.2482 1820.8451 46.7232 -16.7581 -1207.6116 94.0335 0.0000 1129.9525 3277.6002 124.8064 2147.6477 3290.6078 125.5094 TCL: Setting parameter langevintemp to 131 TCL: Running for 600 steps PRESSURE: 43200 0 0 0 0 0 0 0 0 0 GPRESSURE: 43200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43200 333.1673 1077.2482 1820.8451 46.7232 -16.7581 -1207.6116 94.0335 0.0000 1129.9346 3277.5823 124.8044 2147.6477 3291.2520 124.8044 PRESSURE: 43240 0 0 0 0 0 0 0 0 0 GPRESSURE: 43240 0 0 0 0 0 0 0 0 0 PRESSAVG: 43240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43240 CPU: 173.678, 0.00394762/step Wall: 173.678, 0.00394762/step, 0.000614074 hours remaining, 109.390625 MB of memory in use. ENERGY: 43240 335.6156 1074.1400 1812.0176 52.3495 -17.1212 -1195.7432 93.7123 0.0000 1137.0926 3292.0633 125.5950 2154.9707 3305.4898 126.3951 PRESSURE: 43280 0 0 0 0 0 0 0 0 0 GPRESSURE: 43280 0 0 0 0 0 0 0 0 0 PRESSAVG: 43280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43280 CPU: 173.836, 0.0039521/step Wall: 173.836, 0.0039521/step, 0.000570859 hours remaining, 109.390625 MB of memory in use. ENERGY: 43280 342.6546 1031.1216 1814.1761 48.5759 -17.3777 -1181.4630 95.5157 0.0000 1159.7321 3292.9353 128.0956 2133.2032 3307.4931 126.6346 PRESSURE: 43320 0 0 0 0 0 0 0 0 0 GPRESSURE: 43320 0 0 0 0 0 0 0 0 0 PRESSAVG: 43320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43320 CPU: 173.994, 0.00395115/step Wall: 173.994, 0.00395115/step, 0.00052682 hours remaining, 109.390625 MB of memory in use. ENERGY: 43320 347.5836 1055.6663 1811.5296 46.3410 -16.8946 -1198.9791 100.6123 0.0000 1151.9433 3297.8025 127.2353 2145.8592 3310.8423 126.1228 PRESSURE: 43360 0 0 0 0 0 0 0 0 0 GPRESSURE: 43360 0 0 0 0 0 0 0 0 0 PRESSAVG: 43360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43360 CPU: 174.152, 0.00394887/step Wall: 174.152, 0.00394887/step, 0.00048264 hours remaining, 109.390625 MB of memory in use. ENERGY: 43360 365.4124 1044.9707 1815.8855 49.7655 -17.5052 -1201.0095 95.7235 0.0000 1145.6794 3298.9222 126.5435 2153.2428 3312.5718 127.0342 PRESSURE: 43400 0 0 0 0 0 0 0 0 0 GPRESSURE: 43400 0 0 0 0 0 0 0 0 0 PRESSAVG: 43400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43400 CPU: 174.311, 0.00397223/step Wall: 174.311, 0.00397223/step, 0.000441358 hours remaining, 109.390625 MB of memory in use. ENERGY: 43400 353.8324 1074.0670 1810.3658 46.0344 -17.4507 -1196.3141 94.2346 0.0000 1143.1666 3307.9362 126.2659 2164.7695 3321.7668 126.4107 PRESSURE: 43440 0 0 0 0 0 0 0 0 0 GPRESSURE: 43440 0 0 0 0 0 0 0 0 0 PRESSAVG: 43440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43440 CPU: 174.469, 0.00395218/step Wall: 174.469, 0.00395218/step, 0.000395218 hours remaining, 109.390625 MB of memory in use. ENERGY: 43440 339.3634 1075.3199 1804.4455 52.0840 -17.1494 -1199.0731 99.9282 0.0000 1147.0499 3301.9685 126.6949 2154.9186 3314.3712 126.5935 PRESSURE: 43480 0 0 0 0 0 0 0 0 0 GPRESSURE: 43480 0 0 0 0 0 0 0 0 0 PRESSAVG: 43480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43480 CPU: 174.627, 0.00395167/step Wall: 174.627, 0.00395167/step, 0.00035126 hours remaining, 109.390625 MB of memory in use. ENERGY: 43480 347.4527 1098.2578 1795.2042 47.7403 -17.7203 -1215.9553 89.5986 0.0000 1162.7714 3307.3495 128.4313 2144.5781 3320.9170 127.2505 PRESSURE: 43520 0 0 0 0 0 0 0 0 0 GPRESSURE: 43520 0 0 0 0 0 0 0 0 0 PRESSAVG: 43520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43520 CPU: 174.785, 0.0039489/step Wall: 174.785, 0.0039489/step, 0.000307136 hours remaining, 109.390625 MB of memory in use. ENERGY: 43520 349.7525 1050.7234 1818.5308 49.3214 -16.8859 -1193.7137 90.8531 0.0000 1158.6449 3307.2267 127.9756 2148.5817 3321.7352 127.6117 PRESSURE: 43560 0 0 0 0 0 0 0 0 0 GPRESSURE: 43560 0 0 0 0 0 0 0 0 0 PRESSAVG: 43560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43560 CPU: 174.943, 0.00394973/step Wall: 174.943, 0.00394973/step, 0.000263315 hours remaining, 109.390625 MB of memory in use. ENERGY: 43560 338.7167 1074.2792 1801.5709 49.1476 -17.0174 -1192.9575 99.6474 0.0000 1160.6075 3313.9943 128.1923 2153.3868 3327.9582 127.5873 PRESSURE: 43600 0 0 0 0 0 0 0 0 0 GPRESSURE: 43600 0 0 0 0 0 0 0 0 0 PRESSAVG: 43600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43600 0 0 0 0 0 0 0 0 0 TIMING: 43600 CPU: 175.101, 0.00395038/step Wall: 175.101, 0.00395038/step, 0.000219465 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 43600 365.3860 1061.1214 1803.4132 45.6521 -16.2208 -1191.3464 102.8772 0.0000 1146.7469 3317.6295 126.6614 2170.8826 3331.5693 127.0807 PRESSURE: 43640 0 0 0 0 0 0 0 0 0 GPRESSURE: 43640 0 0 0 0 0 0 0 0 0 PRESSAVG: 43640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43640 0 0 0 0 0 0 0 0 0 TIMING: 43640 CPU: 175.259, 0.0039617/step Wall: 175.259, 0.0039617/step, 0.000176076 hours remaining, 109.390625 MB of memory in use. ENERGY: 43640 345.2447 1051.6910 1799.4742 50.8177 -16.5256 -1184.2832 94.7473 0.0000 1166.2288 3307.3949 128.8132 2141.1661 3322.3639 127.9945 PRESSURE: 43680 0 0 0 0 0 0 0 0 0 GPRESSURE: 43680 0 0 0 0 0 0 0 0 0 PRESSAVG: 43680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43680 0 0 0 0 0 0 0 0 0 TIMING: 43680 CPU: 175.423, 0.00409075/step Wall: 175.423, 0.00409075/step, 0.000136358 hours remaining, 109.390625 MB of memory in use. ENERGY: 43680 343.6730 1081.3138 1806.7975 47.2372 -16.5713 -1187.1257 91.9760 0.0000 1147.4887 3314.7891 126.7433 2167.3004 3328.8458 127.1312 PRESSURE: 43720 0 0 0 0 0 0 0 0 0 GPRESSURE: 43720 0 0 0 0 0 0 0 0 0 PRESSAVG: 43720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43720 0 0 0 0 0 0 0 0 0 TIMING: 43720 CPU: 175.581, 0.003954/step Wall: 175.581, 0.003954/step, 8.78667e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 43720 355.6732 1074.0416 1811.8645 47.0714 -16.4008 -1204.0618 97.9020 0.0000 1148.2378 3314.3279 126.8261 2166.0901 3329.3428 127.4330 PRESSURE: 43760 0 0 0 0 0 0 0 0 0 GPRESSURE: 43760 0 0 0 0 0 0 0 0 0 PRESSAVG: 43760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43760 0 0 0 0 0 0 0 0 0 TIMING: 43760 CPU: 175.739, 0.00395297/step Wall: 175.739, 0.00395297/step, 4.39219e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 43760 355.7259 1043.7426 1811.5606 50.9862 -16.9506 -1189.8387 94.6187 0.0000 1170.8190 3320.6636 129.3202 2149.8446 3336.1212 127.4550 PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 PRESSAVG: 43800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43800 0 0 0 0 0 0 0 0 0 TIMING: 43800 CPU: 175.897, 0.00395275/step Wall: 175.897, 0.00395275/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 43800 358.4830 1059.3116 1808.3218 46.5392 -16.0839 -1210.9743 101.2292 0.0000 1172.8723 3319.6987 129.5470 2146.8264 3334.5967 127.1603 TCL: Setting parameter langevintemp to 132 TCL: Running for 600 steps PRESSURE: 43800 0 0 0 0 0 0 0 0 0 GPRESSURE: 43800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 43800 358.4830 1059.3116 1808.3218 46.5392 -16.0839 -1210.9743 101.2292 0.0000 1172.8546 3319.6810 129.5451 2146.8264 3334.4130 129.5451 PRESSURE: 43840 0 0 0 0 0 0 0 0 0 GPRESSURE: 43840 0 0 0 0 0 0 0 0 0 PRESSAVG: 43840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43840 CPU: 176.061, 0.00395725/step Wall: 176.061, 0.00395725/step, 0.000615572 hours remaining, 109.390625 MB of memory in use. ENERGY: 43840 336.8487 1073.4103 1798.6212 52.5280 -15.7754 -1182.3602 100.4998 0.0000 1159.8360 3323.6084 128.1071 2163.7724 3338.6869 128.1529 PRESSURE: 43880 0 0 0 0 0 0 0 0 0 GPRESSURE: 43880 0 0 0 0 0 0 0 0 0 PRESSAVG: 43880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43880 CPU: 176.219, 0.00395435/step Wall: 176.219, 0.00395435/step, 0.000571184 hours remaining, 109.390625 MB of memory in use. ENERGY: 43880 335.8995 1068.5399 1823.2510 48.6396 -16.7681 -1184.0309 99.7750 0.0000 1161.3474 3336.6534 128.2741 2175.3060 3351.1460 128.8233 PRESSURE: 43920 0 0 0 0 0 0 0 0 0 GPRESSURE: 43920 0 0 0 0 0 0 0 0 0 PRESSAVG: 43920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43920 CPU: 176.379, 0.0039882/step Wall: 176.379, 0.0039882/step, 0.00053176 hours remaining, 109.390625 MB of memory in use. ENERGY: 43920 355.3839 1066.7237 1807.2127 54.3199 -17.1835 -1199.4323 97.9119 0.0000 1160.7923 3325.7287 128.2127 2164.9364 3339.5141 128.2133 PRESSURE: 43960 0 0 0 0 0 0 0 0 0 GPRESSURE: 43960 0 0 0 0 0 0 0 0 0 PRESSAVG: 43960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 43960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 43960 CPU: 176.537, 0.00395868/step Wall: 176.537, 0.00395868/step, 0.000483838 hours remaining, 109.390625 MB of memory in use. ENERGY: 43960 337.2536 1060.1748 1836.1079 48.3512 -16.7978 -1195.3062 97.4087 0.0000 1169.6794 3336.8715 129.1943 2167.1922 3352.6331 128.4554 PRESSURE: 44000 0 0 0 0 0 0 0 0 0 GPRESSURE: 44000 0 0 0 0 0 0 0 0 0 PRESSAVG: 44000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44000 CPU: 176.695, 0.00395817/step Wall: 176.695, 0.00395817/step, 0.000439797 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44000 346.6017 1096.8171 1830.5516 49.3400 -17.4255 -1207.4022 95.1679 0.0000 1145.5528 3339.2033 126.5295 2193.6506 3353.3756 127.9396 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 44000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 44000 WRITING COORDINATES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 44000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 44040 0 0 0 0 0 0 0 0 0 GPRESSURE: 44040 0 0 0 0 0 0 0 0 0 PRESSAVG: 44040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44040 CPU: 176.891, 0.00489905/step Wall: 176.891, 0.00489905/step, 0.000489905 hours remaining, 109.390625 MB of memory in use. ENERGY: 44040 339.5823 1062.7615 1831.3623 47.5563 -17.5117 -1192.7872 98.1153 0.0000 1169.9209 3338.9997 129.2210 2169.0788 3352.7648 128.7816 PRESSURE: 44080 0 0 0 0 0 0 0 0 0 GPRESSURE: 44080 0 0 0 0 0 0 0 0 0 PRESSAVG: 44080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44080 CPU: 177.05, 0.00396775/step Wall: 177.05, 0.00396775/step, 0.000352689 hours remaining, 109.390625 MB of memory in use. ENERGY: 44080 334.4722 1084.3187 1802.3457 49.0995 -17.5006 -1188.2475 95.4145 0.0000 1182.1056 3342.0080 130.5669 2159.9025 3356.7060 129.7200 PRESSURE: 44120 0 0 0 0 0 0 0 0 0 GPRESSURE: 44120 0 0 0 0 0 0 0 0 0 PRESSAVG: 44120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44120 CPU: 177.208, 0.00394868/step Wall: 177.208, 0.00394868/step, 0.000307119 hours remaining, 109.390625 MB of memory in use. ENERGY: 44120 335.8285 1101.8150 1798.2676 46.9125 -17.4682 -1189.8893 101.0604 0.0000 1168.8927 3345.4193 129.1075 2176.5265 3358.6935 128.7313 PRESSURE: 44160 0 0 0 0 0 0 0 0 0 GPRESSURE: 44160 0 0 0 0 0 0 0 0 0 PRESSAVG: 44160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44160 CPU: 177.368, 0.00398602/step Wall: 177.368, 0.00398602/step, 0.000265735 hours remaining, 109.390625 MB of memory in use. ENERGY: 44160 363.0468 1076.3038 1803.0160 40.0884 -16.9025 -1185.0827 103.2774 0.0000 1166.4701 3350.2173 128.8399 2183.7472 3364.1442 129.1576 PRESSURE: 44200 0 0 0 0 0 0 0 0 0 GPRESSURE: 44200 0 0 0 0 0 0 0 0 0 PRESSAVG: 44200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44200 0 0 0 0 0 0 0 0 0 TIMING: 44200 CPU: 177.526, 0.0039541/step Wall: 177.526, 0.0039541/step, 0.000219672 hours remaining, 109.390625 MB of memory in use. ENERGY: 44200 335.3811 1063.6750 1821.9286 42.4379 -16.3472 -1202.7880 99.5104 0.0000 1205.9328 3349.7305 133.1986 2143.7977 3363.8501 129.0341 LDB: ============= START OF LOAD BALANCING ============== 180.028 LDB: ============== END OF LOAD BALANCING =============== 180.028 LDB: =============== DONE WITH MIGRATION ================ 180.028 PRESSURE: 44240 0 0 0 0 0 0 0 0 0 GPRESSURE: 44240 0 0 0 0 0 0 0 0 0 PRESSAVG: 44240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44240 0 0 0 0 0 0 0 0 0 TIMING: 44240 CPU: 177.684, 0.0039556/step Wall: 177.684, 0.0039556/step, 0.000175805 hours remaining, 109.390625 MB of memory in use. ENERGY: 44240 347.8534 1070.7641 1810.5257 55.7387 -16.1078 -1188.5334 94.3343 0.0000 1162.7428 3337.3179 128.4282 2174.5751 3350.6455 129.2240 PRESSURE: 44280 0 0 0 0 0 0 0 0 0 GPRESSURE: 44280 0 0 0 0 0 0 0 0 0 PRESSAVG: 44280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44280 0 0 0 0 0 0 0 0 0 TIMING: 44280 CPU: 177.842, 0.0039579/step Wall: 177.842, 0.0039579/step, 0.00013193 hours remaining, 109.390625 MB of memory in use. ENERGY: 44280 367.7562 1088.2979 1811.5683 51.3990 -16.4836 -1206.4382 93.2974 0.0000 1155.2993 3344.6962 127.6060 2189.3970 3359.5194 129.4864 PRESSURE: 44320 0 0 0 0 0 0 0 0 0 GPRESSURE: 44320 0 0 0 0 0 0 0 0 0 PRESSAVG: 44320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44320 0 0 0 0 0 0 0 0 0 TIMING: 44320 CPU: 178.001, 0.00396032/step Wall: 178.001, 0.00396032/step, 8.80072e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 44320 334.4042 1057.9936 1821.8052 52.5928 -16.4115 -1205.9693 102.3725 0.0000 1190.3892 3337.1767 131.4818 2146.7876 3352.7707 129.4464 LDB: ============= START OF LOAD BALANCING ============== 180.424 LDB: ============== END OF LOAD BALANCING =============== 180.424 LDB: =============== DONE WITH MIGRATION ================ 180.424 PRESSURE: 44360 0 0 0 0 0 0 0 0 0 GPRESSURE: 44360 0 0 0 0 0 0 0 0 0 PRESSAVG: 44360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44360 0 0 0 0 0 0 0 0 0 TIMING: 44360 CPU: 178.159, 0.00395452/step Wall: 178.159, 0.00395452/step, 4.39392e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 44360 345.1112 1087.5408 1816.3679 51.7181 -16.7519 -1196.7491 104.4519 0.0000 1138.1665 3329.8553 125.7137 2191.6888 3342.6430 128.6884 PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 PRESSAVG: 44400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44400 0 0 0 0 0 0 0 0 0 TIMING: 44400 CPU: 178.318, 0.00398688/step Wall: 178.318, 0.00398688/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44400 348.4767 1051.1481 1824.8546 48.7013 -16.6050 -1183.6470 97.3929 0.0000 1158.3015 3328.6231 127.9376 2170.3216 3342.6891 128.5542 TCL: Setting parameter langevintemp to 133 TCL: Running for 600 steps PRESSURE: 44400 0 0 0 0 0 0 0 0 0 GPRESSURE: 44400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44400 348.4767 1051.1481 1824.8546 48.7013 -16.6050 -1183.6470 97.3929 0.0000 1158.2830 3328.6045 127.9356 2170.3215 3342.0649 127.9356 PRESSURE: 44440 0 0 0 0 0 0 0 0 0 GPRESSURE: 44440 0 0 0 0 0 0 0 0 0 PRESSAVG: 44440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44440 CPU: 178.482, 0.00395477/step Wall: 178.482, 0.00395477/step, 0.000615187 hours remaining, 109.390625 MB of memory in use. ENERGY: 44440 345.8325 1093.2315 1826.5668 49.1735 -16.4236 -1212.0484 99.2296 0.0000 1156.3698 3341.9317 127.7243 2185.5619 3356.2866 128.2264 PRESSURE: 44480 0 0 0 0 0 0 0 0 0 GPRESSURE: 44480 0 0 0 0 0 0 0 0 0 PRESSAVG: 44480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44480 CPU: 178.64, 0.00395665/step Wall: 178.64, 0.00395665/step, 0.000571515 hours remaining, 109.390625 MB of memory in use. ENERGY: 44480 345.4964 1063.7070 1800.5226 49.9556 -17.3212 -1180.8660 98.9102 0.0000 1172.4462 3332.8507 129.4999 2160.4046 3347.3501 128.6798 PRESSURE: 44520 0 0 0 0 0 0 0 0 0 GPRESSURE: 44520 0 0 0 0 0 0 0 0 0 PRESSAVG: 44520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44520 CPU: 178.799, 0.00395205/step Wall: 178.799, 0.00395205/step, 0.00052694 hours remaining, 109.390625 MB of memory in use. ENERGY: 44520 341.1797 1076.8051 1818.9508 50.6483 -15.7003 -1189.9385 101.8926 0.0000 1159.6819 3343.5197 128.0901 2183.8378 3356.4723 128.8352 PRESSURE: 44560 0 0 0 0 0 0 0 0 0 GPRESSURE: 44560 0 0 0 0 0 0 0 0 0 PRESSAVG: 44560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44560 CPU: 178.957, 0.00395088/step Wall: 178.957, 0.00395088/step, 0.000482885 hours remaining, 109.390625 MB of memory in use. ENERGY: 44560 367.0599 1061.0093 1825.9126 49.7535 -16.5311 -1210.5011 100.5726 0.0000 1178.4716 3355.7472 130.1655 2177.2757 3371.0409 129.2666 PRESSURE: 44600 0 0 0 0 0 0 0 0 0 GPRESSURE: 44600 0 0 0 0 0 0 0 0 0 PRESSAVG: 44600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44600 CPU: 179.115, 0.00394893/step Wall: 179.115, 0.00394893/step, 0.00043877 hours remaining, 109.390625 MB of memory in use. ENERGY: 44600 359.5518 1083.0170 1816.9707 50.0347 -16.6472 -1218.5512 100.7074 0.0000 1186.0691 3361.1524 131.0046 2175.0833 3374.9570 129.0358 PRESSURE: 44640 0 0 0 0 0 0 0 0 0 GPRESSURE: 44640 0 0 0 0 0 0 0 0 0 PRESSAVG: 44640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44640 CPU: 179.273, 0.0039516/step Wall: 179.273, 0.0039516/step, 0.00039516 hours remaining, 109.390625 MB of memory in use. ENERGY: 44640 357.8983 1090.9050 1803.4321 48.1403 -17.2478 -1193.8611 97.3928 0.0000 1180.7474 3367.4070 130.4168 2186.6596 3381.9371 130.6771 PRESSURE: 44680 0 0 0 0 0 0 0 0 0 GPRESSURE: 44680 0 0 0 0 0 0 0 0 0 PRESSAVG: 44680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44680 CPU: 179.432, 0.00398495/step Wall: 179.432, 0.00398495/step, 0.000354218 hours remaining, 109.390625 MB of memory in use. ENERGY: 44680 358.6261 1090.9132 1808.6128 52.9607 -17.4853 -1202.1428 95.7752 0.0000 1182.1554 3369.4153 130.5724 2187.2599 3384.9926 130.4240 PRESSURE: 44720 0 0 0 0 0 0 0 0 0 GPRESSURE: 44720 0 0 0 0 0 0 0 0 0 PRESSAVG: 44720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44720 CPU: 179.59, 0.00395423/step Wall: 179.59, 0.00395423/step, 0.000307551 hours remaining, 109.390625 MB of memory in use. ENERGY: 44720 350.8899 1094.6044 1832.3068 55.9812 -17.5935 -1210.0004 92.9474 0.0000 1167.2279 3366.3636 128.9236 2199.1356 3381.0163 130.3808 PRESSURE: 44760 0 0 0 0 0 0 0 0 0 GPRESSURE: 44760 0 0 0 0 0 0 0 0 0 PRESSAVG: 44760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 44760 CPU: 179.748, 0.00395055/step Wall: 179.748, 0.00395055/step, 0.00026337 hours remaining, 109.390625 MB of memory in use. ENERGY: 44760 357.7222 1074.2012 1843.6849 43.1008 -16.5006 -1200.4697 94.9519 0.0000 1178.4958 3375.1865 130.1681 2196.6907 3388.1496 130.4247 PRESSURE: 44800 0 0 0 0 0 0 0 0 0 GPRESSURE: 44800 0 0 0 0 0 0 0 0 0 PRESSAVG: 44800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44800 0 0 0 0 0 0 0 0 0 TIMING: 44800 CPU: 179.906, 0.00395083/step Wall: 179.906, 0.00395083/step, 0.00021949 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 44800 363.5178 1051.6887 1824.3496 51.1271 -16.1542 -1179.2345 97.6972 0.0000 1190.8674 3383.8591 131.5346 2192.9917 3398.3827 131.6152 PRESSURE: 44840 0 0 0 0 0 0 0 0 0 GPRESSURE: 44840 0 0 0 0 0 0 0 0 0 PRESSAVG: 44840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44840 0 0 0 0 0 0 0 0 0 TIMING: 44840 CPU: 180.064, 0.00395065/step Wall: 180.064, 0.00395065/step, 0.000175584 hours remaining, 109.390625 MB of memory in use. ENERGY: 44840 341.5335 1098.1453 1824.0288 48.1068 -16.9869 -1200.2878 98.5594 0.0000 1192.6457 3385.7448 131.7310 2193.0991 3400.3495 131.5385 PRESSURE: 44880 0 0 0 0 0 0 0 0 0 GPRESSURE: 44880 0 0 0 0 0 0 0 0 0 PRESSAVG: 44880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44880 0 0 0 0 0 0 0 0 0 TIMING: 44880 CPU: 180.222, 0.0039519/step Wall: 180.222, 0.0039519/step, 0.00013173 hours remaining, 109.390625 MB of memory in use. ENERGY: 44880 331.0848 1089.6252 1817.5102 49.7164 -16.3012 -1196.0421 102.5747 0.0000 1193.2737 3371.4418 131.8004 2178.1680 3386.0908 130.9590 PRESSURE: 44920 0 0 0 0 0 0 0 0 0 GPRESSURE: 44920 0 0 0 0 0 0 0 0 0 PRESSAVG: 44920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44920 0 0 0 0 0 0 0 0 0 TIMING: 44920 CPU: 180.382, 0.00398867/step Wall: 180.382, 0.00398867/step, 8.86371e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 44920 351.8218 1062.5394 1823.2148 54.3129 -16.7424 -1190.3498 106.1848 0.0000 1172.1852 3363.1667 129.4711 2190.9815 3378.0857 129.7718 PRESSURE: 44960 0 0 0 0 0 0 0 0 0 GPRESSURE: 44960 0 0 0 0 0 0 0 0 0 PRESSAVG: 44960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 44960 0 0 0 0 0 0 0 0 0 TIMING: 44960 CPU: 180.54, 0.00396225/step Wall: 180.54, 0.00396225/step, 4.4025e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 44960 354.7076 1093.2696 1812.5849 49.6380 -17.2639 -1195.7139 96.8231 0.0000 1171.4512 3365.4965 129.3900 2194.0453 3378.9814 129.2872 PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 PRESSAVG: 45000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45000 0 0 0 0 0 0 0 0 0 TIMING: 45000 CPU: 180.698, 0.00394873/step Wall: 180.698, 0.00394873/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 45000 373.7931 1083.7956 1822.1834 51.2613 -17.0604 -1204.1029 95.5491 0.0000 1163.4105 3368.8298 128.5019 2205.4192 3382.8346 130.3319 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 134 TCL: Running for 600 steps PRESSURE: 45000 0 0 0 0 0 0 0 0 0 GPRESSURE: 45000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 45000 373.7931 1083.7956 1822.1834 51.2613 -17.0604 -1204.1029 95.5491 0.0000 1163.3908 3368.8101 128.4998 2205.4192 3382.4811 128.4998 PRESSURE: 45040 0 0 0 0 0 0 0 0 0 GPRESSURE: 45040 0 0 0 0 0 0 0 0 0 PRESSAVG: 45040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45040 CPU: 180.899, 0.0039555/step Wall: 180.899, 0.0039555/step, 0.0006153 hours remaining, 109.390625 MB of memory in use. ENERGY: 45040 337.9888 1089.5685 1815.2713 48.8290 -16.9353 -1180.6644 94.0663 0.0000 1183.2970 3371.4211 130.6984 2188.1241 3385.9428 130.5776 PRESSURE: 45080 0 0 0 0 0 0 0 0 0 GPRESSURE: 45080 0 0 0 0 0 0 0 0 0 PRESSAVG: 45080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45080 CPU: 181.057, 0.0039518/step Wall: 181.057, 0.0039518/step, 0.000570816 hours remaining, 109.390625 MB of memory in use. ENERGY: 45080 359.6134 1085.1396 1822.4244 53.1466 -17.1614 -1178.6216 96.6393 0.0000 1155.3299 3376.5102 127.6094 2221.1803 3390.4680 130.9868 PRESSURE: 45120 0 0 0 0 0 0 0 0 0 GPRESSURE: 45120 0 0 0 0 0 0 0 0 0 PRESSAVG: 45120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45120 CPU: 181.215, 0.0039477/step Wall: 181.215, 0.0039477/step, 0.00052636 hours remaining, 109.390625 MB of memory in use. ENERGY: 45120 342.4506 1063.3294 1818.6280 55.0905 -16.6377 -1175.9614 102.6229 0.0000 1192.3365 3381.8586 131.6969 2189.5222 3395.0434 130.8169 PRESSURE: 45160 0 0 0 0 0 0 0 0 0 GPRESSURE: 45160 0 0 0 0 0 0 0 0 0 PRESSAVG: 45160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45160 CPU: 181.374, 0.00399647/step Wall: 181.374, 0.00399647/step, 0.000488458 hours remaining, 109.390625 MB of memory in use. ENERGY: 45160 351.5419 1099.5401 1806.6127 47.2469 -16.2875 -1201.3804 102.1400 0.0000 1194.6007 3384.0145 131.9470 2189.4137 3398.2796 131.4849 PRESSURE: 45200 0 0 0 0 0 0 0 0 0 GPRESSURE: 45200 0 0 0 0 0 0 0 0 0 PRESSAVG: 45200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45200 CPU: 181.533, 0.00395275/step Wall: 181.533, 0.00395275/step, 0.000439195 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45200 369.2213 1071.0622 1806.3693 47.5358 -16.6432 -1201.2583 100.6448 0.0000 1208.1243 3385.0563 133.4407 2176.9320 3399.6959 131.3130 PRESSURE: 45240 0 0 0 0 0 0 0 0 0 GPRESSURE: 45240 0 0 0 0 0 0 0 0 0 PRESSAVG: 45240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45240 CPU: 181.69, 0.00394877/step Wall: 181.69, 0.00394877/step, 0.000394877 hours remaining, 109.390625 MB of memory in use. ENERGY: 45240 349.2128 1072.2890 1824.9272 50.1815 -16.1850 -1186.1911 104.0910 0.0000 1201.6395 3399.9649 132.7244 2198.3254 3413.8587 132.2771 PRESSURE: 45280 0 0 0 0 0 0 0 0 0 GPRESSURE: 45280 0 0 0 0 0 0 0 0 0 PRESSAVG: 45280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45280 CPU: 181.849, 0.00395268/step Wall: 181.849, 0.00395268/step, 0.000351349 hours remaining, 109.390625 MB of memory in use. ENERGY: 45280 353.6320 1088.5811 1816.1607 52.4334 -16.9716 -1198.9262 101.9842 0.0000 1193.9155 3390.8092 131.8713 2196.8936 3405.5252 131.0939 PRESSURE: 45320 0 0 0 0 0 0 0 0 0 GPRESSURE: 45320 0 0 0 0 0 0 0 0 0 PRESSAVG: 45320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45320 CPU: 182.007, 0.00394998/step Wall: 182.007, 0.00394998/step, 0.00030722 hours remaining, 109.390625 MB of memory in use. ENERGY: 45320 344.4365 1084.5404 1812.8058 51.9404 -17.1874 -1183.7451 106.3127 0.0000 1184.9753 3384.0788 130.8838 2199.1034 3397.5334 132.0143 PRESSURE: 45360 0 0 0 0 0 0 0 0 0 GPRESSURE: 45360 0 0 0 0 0 0 0 0 0 PRESSAVG: 45360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45360 CPU: 182.165, 0.0039528/step Wall: 182.165, 0.0039528/step, 0.00026352 hours remaining, 109.390625 MB of memory in use. ENERGY: 45360 359.4096 1078.9065 1820.9296 51.8356 -16.2974 -1195.8071 107.5815 0.0000 1179.3462 3385.9047 130.2621 2206.5585 3400.0091 131.2531 PRESSURE: 45400 0 0 0 0 0 0 0 0 0 GPRESSURE: 45400 0 0 0 0 0 0 0 0 0 PRESSAVG: 45400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45400 0 0 0 0 0 0 0 0 0 TIMING: 45400 CPU: 182.324, 0.0039806/step Wall: 182.324, 0.0039806/step, 0.000221144 hours remaining, 109.390625 MB of memory in use. ENERGY: 45400 367.3226 1063.4164 1830.7668 49.3595 -16.0947 -1194.6771 103.0332 0.0000 1198.5607 3401.6874 132.3844 2203.1267 3415.2832 131.9092 PRESSURE: 45440 0 0 0 0 0 0 0 0 0 GPRESSURE: 45440 0 0 0 0 0 0 0 0 0 PRESSAVG: 45440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45440 0 0 0 0 0 0 0 0 0 TIMING: 45440 CPU: 182.482, 0.00395125/step Wall: 182.482, 0.00395125/step, 0.000175611 hours remaining, 109.390625 MB of memory in use. ENERGY: 45440 345.2555 1086.4161 1825.5730 50.1106 -16.7172 -1188.8893 109.1690 0.0000 1191.6042 3402.5220 131.6160 2210.9178 3416.2677 131.9925 PRESSURE: 45480 0 0 0 0 0 0 0 0 0 GPRESSURE: 45480 0 0 0 0 0 0 0 0 0 PRESSAVG: 45480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45480 0 0 0 0 0 0 0 0 0 TIMING: 45480 CPU: 182.64, 0.003952/step Wall: 182.64, 0.003952/step, 0.000131733 hours remaining, 109.390625 MB of memory in use. ENERGY: 45480 342.2050 1075.8860 1840.0132 52.2996 -17.0098 -1190.0813 100.5700 0.0000 1196.9758 3400.8586 132.2093 2203.8829 3415.3013 131.7941 PRESSURE: 45520 0 0 0 0 0 0 0 0 0 GPRESSURE: 45520 0 0 0 0 0 0 0 0 0 PRESSAVG: 45520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45520 0 0 0 0 0 0 0 0 0 TIMING: 45520 CPU: 182.798, 0.00394915/step Wall: 182.798, 0.00394915/step, 8.77588e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 45520 355.0246 1061.5521 1821.4433 55.6980 -16.5391 -1177.2284 90.0598 0.0000 1215.2841 3405.2943 134.2315 2190.0102 3419.7739 132.2280 PRESSURE: 45560 0 0 0 0 0 0 0 0 0 GPRESSURE: 45560 0 0 0 0 0 0 0 0 0 PRESSAVG: 45560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45560 0 0 0 0 0 0 0 0 0 TIMING: 45560 CPU: 182.956, 0.00395033/step Wall: 182.956, 0.00395033/step, 4.38925e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 45560 357.5635 1094.4253 1827.7844 47.2025 -16.5366 -1190.6692 90.1936 0.0000 1203.4045 3413.3682 132.9194 2209.9637 3427.1564 132.6161 PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 PRESSAVG: 45600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45600 0 0 0 0 0 0 0 0 0 TIMING: 45600 CPU: 183.114, 0.0039453/step Wall: 183.114, 0.0039453/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45600 336.2804 1089.5014 1801.3025 54.0533 -16.6611 -1178.0060 101.9540 0.0000 1214.2278 3402.6524 134.1148 2188.4245 3417.1267 132.5204 TCL: Setting parameter langevintemp to 135 TCL: Running for 600 steps PRESSURE: 45600 0 0 0 0 0 0 0 0 0 GPRESSURE: 45600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 45600 336.2804 1089.5014 1801.3025 54.0533 -16.6611 -1178.0060 101.9540 0.0000 1214.2105 3402.6350 134.1129 2188.4245 3417.8591 134.1129 PRESSURE: 45640 0 0 0 0 0 0 0 0 0 GPRESSURE: 45640 0 0 0 0 0 0 0 0 0 PRESSAVG: 45640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45640 CPU: 183.278, 0.00394912/step Wall: 183.278, 0.00394912/step, 0.000614308 hours remaining, 109.390625 MB of memory in use. ENERGY: 45640 358.8069 1071.0960 1818.1020 51.1370 -16.5972 -1214.8236 102.7530 0.0000 1227.2630 3397.7371 135.5546 2170.4741 3414.0201 132.4448 PRESSURE: 45680 0 0 0 0 0 0 0 0 0 GPRESSURE: 45680 0 0 0 0 0 0 0 0 0 PRESSAVG: 45680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45680 CPU: 183.437, 0.0039888/step Wall: 183.437, 0.0039888/step, 0.000576159 hours remaining, 109.390625 MB of memory in use. ENERGY: 45680 352.0093 1055.9630 1840.2676 53.3265 -16.6779 -1175.0598 100.1237 0.0000 1185.6906 3395.6431 130.9628 2209.9525 3410.1341 132.6759 PRESSURE: 45720 0 0 0 0 0 0 0 0 0 GPRESSURE: 45720 0 0 0 0 0 0 0 0 0 PRESSAVG: 45720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45720 CPU: 183.595, 0.0039532/step Wall: 183.595, 0.0039532/step, 0.000527093 hours remaining, 109.390625 MB of memory in use. ENERGY: 45720 357.7546 1086.0007 1831.4119 52.3350 -16.3382 -1187.9470 99.1214 0.0000 1179.3066 3401.6450 130.2577 2222.3383 3414.8243 131.8796 PRESSURE: 45760 0 0 0 0 0 0 0 0 0 GPRESSURE: 45760 0 0 0 0 0 0 0 0 0 PRESSAVG: 45760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45760 CPU: 183.753, 0.00394933/step Wall: 183.753, 0.00394933/step, 0.000482695 hours remaining, 109.390625 MB of memory in use. ENERGY: 45760 365.6969 1098.7002 1829.6368 47.7582 -15.9207 -1205.5642 94.3940 0.0000 1191.8933 3406.5945 131.6479 2214.7012 3420.9595 131.8380 PRESSURE: 45800 0 0 0 0 0 0 0 0 0 GPRESSURE: 45800 0 0 0 0 0 0 0 0 0 PRESSAVG: 45800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45800 CPU: 183.911, 0.00395322/step Wall: 183.911, 0.00395322/step, 0.000439247 hours remaining, 109.390625 MB of memory in use. ENERGY: 45800 349.9760 1096.5448 1808.8940 53.5220 -16.6833 -1183.4152 99.6029 0.0000 1195.5033 3403.9446 132.0467 2208.4412 3418.5024 133.1447 PRESSURE: 45840 0 0 0 0 0 0 0 0 0 GPRESSURE: 45840 0 0 0 0 0 0 0 0 0 PRESSAVG: 45840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45840 CPU: 184.069, 0.0039511/step Wall: 184.069, 0.0039511/step, 0.00039511 hours remaining, 109.390625 MB of memory in use. ENERGY: 45840 363.8465 1091.3682 1830.0374 53.6845 -16.7978 -1200.1085 103.2926 0.0000 1184.8002 3410.1232 130.8645 2225.3230 3424.2812 131.6503 PRESSURE: 45880 0 0 0 0 0 0 0 0 0 GPRESSURE: 45880 0 0 0 0 0 0 0 0 0 PRESSAVG: 45880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45880 CPU: 184.227, 0.00395107/step Wall: 184.227, 0.00395107/step, 0.000351206 hours remaining, 109.390625 MB of memory in use. ENERGY: 45880 358.7687 1119.3287 1826.2430 53.2292 -16.0190 -1198.6332 102.7588 0.0000 1164.0441 3409.7203 128.5719 2245.6762 3423.2988 132.0063 PRESSURE: 45920 0 0 0 0 0 0 0 0 0 GPRESSURE: 45920 0 0 0 0 0 0 0 0 0 PRESSAVG: 45920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45920 CPU: 184.387, 0.00398745/step Wall: 184.387, 0.00398745/step, 0.000310135 hours remaining, 109.390625 MB of memory in use. ENERGY: 45920 342.5483 1114.0856 1819.8292 50.6054 -16.5267 -1196.4859 98.6482 0.0000 1191.6076 3404.3117 131.6164 2212.7041 3417.6607 132.3773 PRESSURE: 45960 0 0 0 0 0 0 0 0 0 GPRESSURE: 45960 0 0 0 0 0 0 0 0 0 PRESSAVG: 45960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 45960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 45960 CPU: 184.545, 0.00395805/step Wall: 184.545, 0.00395805/step, 0.00026387 hours remaining, 109.390625 MB of memory in use. ENERGY: 45960 371.5122 1079.1453 1827.9991 53.2884 -17.1145 -1193.6046 94.9125 0.0000 1197.9014 3414.0398 132.3115 2216.1385 3428.1618 132.4949 PRESSURE: 46000 0 0 0 0 0 0 0 0 0 GPRESSURE: 46000 0 0 0 0 0 0 0 0 0 PRESSAVG: 46000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46000 0 0 0 0 0 0 0 0 0 TIMING: 46000 CPU: 184.703, 0.0039537/step Wall: 184.703, 0.0039537/step, 0.00021965 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46000 358.0581 1103.3806 1818.4061 55.8322 -17.2565 -1191.0893 92.8173 0.0000 1188.4973 3408.6458 131.2728 2220.1484 3421.9921 132.9171 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 46000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 46000 WRITING COORDINATES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 46000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46040 0 0 0 0 0 0 0 0 0 GPRESSURE: 46040 0 0 0 0 0 0 0 0 0 PRESSAVG: 46040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46040 0 0 0 0 0 0 0 0 0 TIMING: 46040 CPU: 184.901, 0.0049521/step Wall: 184.901, 0.0049521/step, 0.000220093 hours remaining, 109.390625 MB of memory in use. ENERGY: 46040 366.8261 1109.3825 1812.2379 52.7504 -17.1170 -1214.7885 101.0234 0.0000 1204.4569 3414.7717 133.0356 2210.3148 3428.7275 133.1269 PRESSURE: 46080 0 0 0 0 0 0 0 0 0 GPRESSURE: 46080 0 0 0 0 0 0 0 0 0 PRESSAVG: 46080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46080 0 0 0 0 0 0 0 0 0 TIMING: 46080 CPU: 185.059, 0.0039511/step Wall: 185.059, 0.0039511/step, 0.000131703 hours remaining, 109.390625 MB of memory in use. ENERGY: 46080 345.1825 1088.7355 1818.9414 52.1445 -16.6035 -1182.2863 105.4778 0.0000 1209.0310 3420.6229 133.5408 2211.5919 3434.5719 132.8645 PRESSURE: 46120 0 0 0 0 0 0 0 0 0 GPRESSURE: 46120 0 0 0 0 0 0 0 0 0 PRESSAVG: 46120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46120 0 0 0 0 0 0 0 0 0 TIMING: 46120 CPU: 185.217, 0.00394917/step Wall: 185.217, 0.00394917/step, 8.77594e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 46120 359.7374 1090.1584 1818.7326 58.1482 -16.6544 -1194.8563 106.9956 0.0000 1204.4233 3426.6848 133.0319 2222.2615 3440.0411 134.0962 PRESSURE: 46160 0 0 0 0 0 0 0 0 0 GPRESSURE: 46160 0 0 0 0 0 0 0 0 0 PRESSAVG: 46160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46160 0 0 0 0 0 0 0 0 0 TIMING: 46160 CPU: 185.377, 0.00399033/step Wall: 185.377, 0.00399033/step, 4.4337e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 46160 380.0946 1078.6478 1819.6316 52.5670 -16.5762 -1200.2528 105.0143 0.0000 1205.3032 3424.4294 133.1291 2219.1263 3438.7550 133.3654 PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 PRESSAVG: 46200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46200 0 0 0 0 0 0 0 0 0 TIMING: 46200 CPU: 185.535, 0.0039467/step Wall: 185.535, 0.00394667/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 46200 370.7872 1087.5119 1814.8860 58.0504 -17.4549 -1200.6698 97.5706 0.0000 1215.0616 3425.7430 134.2069 2210.6814 3440.9959 133.5770 TCL: Setting parameter langevintemp to 136 TCL: Running for 600 steps PRESSURE: 46200 0 0 0 0 0 0 0 0 0 GPRESSURE: 46200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 46200 370.7872 1087.5119 1814.8860 58.0504 -17.4549 -1200.6698 97.5706 0.0000 1215.0435 3425.7249 134.2049 2210.6814 3440.2537 134.2049 PRESSURE: 46240 0 0 0 0 0 0 0 0 0 GPRESSURE: 46240 0 0 0 0 0 0 0 0 0 PRESSAVG: 46240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46240 CPU: 185.699, 0.00395065/step Wall: 185.699, 0.00395065/step, 0.000614545 hours remaining, 109.390625 MB of memory in use. ENERGY: 46240 387.3675 1061.8409 1833.7733 50.2591 -17.0614 -1183.5089 96.9366 0.0000 1202.5639 3432.1711 132.8265 2229.6072 3447.8961 133.0710 PRESSURE: 46280 0 0 0 0 0 0 0 0 0 GPRESSURE: 46280 0 0 0 0 0 0 0 0 0 PRESSAVG: 46280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46280 CPU: 185.857, 0.0039501/step Wall: 185.857, 0.0039501/step, 0.00057057 hours remaining, 109.390625 MB of memory in use. ENERGY: 46280 378.3368 1114.2983 1820.2216 47.7511 -16.4140 -1209.2766 100.0990 0.0000 1202.6945 3437.7107 132.8410 2235.0162 3451.7970 133.4390 PRESSURE: 46320 0 0 0 0 0 0 0 0 0 GPRESSURE: 46320 0 0 0 0 0 0 0 0 0 PRESSAVG: 46320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46320 CPU: 186.015, 0.00395668/step Wall: 186.015, 0.00395665/step, 0.000527554 hours remaining, 109.390625 MB of memory in use. ENERGY: 46320 357.8021 1077.5947 1822.5100 51.2650 -17.1669 -1175.3792 94.6844 0.0000 1225.3083 3436.6184 135.3387 2211.3100 3452.0501 134.3581 PRESSURE: 46360 0 0 0 0 0 0 0 0 0 GPRESSURE: 46360 0 0 0 0 0 0 0 0 0 PRESSAVG: 46360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46360 CPU: 186.173, 0.0039518/step Wall: 186.173, 0.00395182/step, 0.000483001 hours remaining, 109.390625 MB of memory in use. ENERGY: 46360 382.9762 1095.5140 1818.7381 51.1357 -18.1659 -1186.1136 89.7930 0.0000 1204.6016 3438.4790 133.0516 2233.8774 3453.3352 134.2295 PRESSURE: 46400 0 0 0 0 0 0 0 0 0 GPRESSURE: 46400 0 0 0 0 0 0 0 0 0 PRESSAVG: 46400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46400 CPU: 186.333, 0.00398905/step Wall: 186.333, 0.00398905/step, 0.000443228 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46400 366.2138 1091.1967 1820.6971 52.5534 -16.8231 -1183.5149 92.6901 0.0000 1215.0745 3438.0877 134.2084 2223.0132 3453.5957 133.7987 PRESSURE: 46440 0 0 0 0 0 0 0 0 0 GPRESSURE: 46440 0 0 0 0 0 0 0 0 0 PRESSAVG: 46440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46440 CPU: 186.491, 0.00395635/step Wall: 186.491, 0.00395635/step, 0.000395635 hours remaining, 109.390625 MB of memory in use. ENERGY: 46440 371.9330 1085.0360 1819.8651 51.6294 -16.1885 -1179.9277 100.3676 0.0000 1207.1643 3439.8792 133.3347 2232.7148 3454.0138 133.8993 PRESSURE: 46480 0 0 0 0 0 0 0 0 0 GPRESSURE: 46480 0 0 0 0 0 0 0 0 0 PRESSAVG: 46480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46480 CPU: 186.649, 0.00395638/step Wall: 186.649, 0.00395638/step, 0.000351678 hours remaining, 109.390625 MB of memory in use. ENERGY: 46480 372.0523 1103.7858 1836.9102 51.4131 -16.0185 -1208.6922 99.2012 0.0000 1206.1561 3444.8080 133.2233 2238.6519 3459.1515 133.4793 PRESSURE: 46520 0 0 0 0 0 0 0 0 0 GPRESSURE: 46520 0 0 0 0 0 0 0 0 0 PRESSAVG: 46520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46520 CPU: 186.807, 0.00395137/step Wall: 186.807, 0.00395135/step, 0.000307327 hours remaining, 109.390625 MB of memory in use. ENERGY: 46520 364.8929 1077.9049 1828.9252 52.3666 -17.2298 -1178.0658 95.0624 0.0000 1224.6234 3448.4798 135.2631 2223.8564 3462.8754 134.9399 PRESSURE: 46560 0 0 0 0 0 0 0 0 0 GPRESSURE: 46560 0 0 0 0 0 0 0 0 0 PRESSAVG: 46560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46560 CPU: 186.965, 0.00395305/step Wall: 186.965, 0.00395308/step, 0.000263538 hours remaining, 109.390625 MB of memory in use. ENERGY: 46560 364.5104 1101.9399 1821.1473 55.8797 -17.1634 -1200.6496 96.0095 0.0000 1235.6403 3457.3142 136.4799 2221.6739 3473.4400 135.8978 PRESSURE: 46600 0 0 0 0 0 0 0 0 0 GPRESSURE: 46600 0 0 0 0 0 0 0 0 0 PRESSAVG: 46600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46600 0 0 0 0 0 0 0 0 0 TIMING: 46600 CPU: 187.123, 0.00395328/step Wall: 187.123, 0.00395328/step, 0.000219627 hours remaining, 109.390625 MB of memory in use. ENERGY: 46600 355.7598 1124.5010 1811.4188 43.9184 -17.6746 -1178.0418 99.6603 0.0000 1218.9996 3458.5415 134.6419 2239.5420 3470.8717 135.5377 PRESSURE: 46640 0 0 0 0 0 0 0 0 0 GPRESSURE: 46640 0 0 0 0 0 0 0 0 0 PRESSAVG: 46640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46640 0 0 0 0 0 0 0 0 0 TIMING: 46640 CPU: 187.281, 0.0039507/step Wall: 187.281, 0.0039507/step, 0.000175587 hours remaining, 109.390625 MB of memory in use. ENERGY: 46640 353.8266 1103.6673 1826.4558 51.2272 -16.6882 -1182.8447 96.5845 0.0000 1219.2055 3451.4341 134.6646 2232.2286 3465.4357 135.1217 PRESSURE: 46680 0 0 0 0 0 0 0 0 0 GPRESSURE: 46680 0 0 0 0 0 0 0 0 0 PRESSAVG: 46680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46680 0 0 0 0 0 0 0 0 0 TIMING: 46680 CPU: 187.441, 0.00398023/step Wall: 187.441, 0.00398023/step, 0.000132674 hours remaining, 109.390625 MB of memory in use. ENERGY: 46680 350.2058 1118.3212 1825.7307 47.3826 -17.5136 -1201.2604 96.4331 0.0000 1235.0399 3454.3392 136.4136 2219.2994 3469.5695 134.3220 PRESSURE: 46720 0 0 0 0 0 0 0 0 0 GPRESSURE: 46720 0 0 0 0 0 0 0 0 0 PRESSAVG: 46720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46720 0 0 0 0 0 0 0 0 0 TIMING: 46720 CPU: 187.599, 0.00395365/step Wall: 187.599, 0.00395365/step, 8.78588e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 46720 363.4406 1100.2289 1833.9708 53.0240 -16.3505 -1208.7448 102.1802 0.0000 1239.5209 3467.2699 136.9085 2227.7491 3482.8448 136.3263 PRESSURE: 46760 0 0 0 0 0 0 0 0 0 GPRESSURE: 46760 0 0 0 0 0 0 0 0 0 PRESSAVG: 46760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46760 0 0 0 0 0 0 0 0 0 TIMING: 46760 CPU: 187.757, 0.0039512/step Wall: 187.757, 0.0039512/step, 4.39023e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 46760 368.2064 1120.7274 1824.7239 52.3243 -16.4696 -1199.9818 106.4754 0.0000 1221.8146 3477.8205 134.9528 2256.0060 3492.4149 135.2322 PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 PRESSAVG: 46800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46800 0 0 0 0 0 0 0 0 0 TIMING: 46800 CPU: 187.915, 0.0039459/step Wall: 187.915, 0.0039459/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46800 367.0617 1085.4288 1830.5313 54.8626 -16.7501 -1186.4776 99.6694 0.0000 1258.9554 3493.2816 139.0551 2234.3262 3509.2898 136.6497 TCL: Setting parameter langevintemp to 137 TCL: Running for 600 steps PRESSURE: 46800 0 0 0 0 0 0 0 0 0 GPRESSURE: 46800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 46800 367.0617 1085.4288 1830.5313 54.8626 -16.7501 -1186.4776 99.6694 0.0000 1258.9361 3493.2623 139.0530 2234.3262 3508.3556 139.0530 PRESSURE: 46840 0 0 0 0 0 0 0 0 0 GPRESSURE: 46840 0 0 0 0 0 0 0 0 0 PRESSAVG: 46840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46840 CPU: 188.078, 0.00394957/step Wall: 188.078, 0.0039496/step, 0.000614382 hours remaining, 109.390625 MB of memory in use. ENERGY: 46840 357.3807 1138.0549 1813.6009 55.5505 -17.2969 -1181.7565 99.2772 0.0000 1230.4653 3495.2760 135.9083 2264.8106 3509.3728 137.3500 PRESSURE: 46880 0 0 0 0 0 0 0 0 0 GPRESSURE: 46880 0 0 0 0 0 0 0 0 0 PRESSAVG: 46880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46880 CPU: 188.236, 0.0039511/step Wall: 188.236, 0.0039511/step, 0.000570715 hours remaining, 109.390625 MB of memory in use. ENERGY: 46880 389.1091 1087.7002 1850.2117 57.6334 -17.1845 -1191.4675 99.5130 0.0000 1224.7006 3500.2159 135.2716 2275.5153 3513.7298 137.3894 PRESSURE: 46920 0 0 0 0 0 0 0 0 0 GPRESSURE: 46920 0 0 0 0 0 0 0 0 0 PRESSAVG: 46920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46920 CPU: 188.396, 0.00398852/step Wall: 188.396, 0.00398852/step, 0.000531803 hours remaining, 109.390625 MB of memory in use. ENERGY: 46920 371.9571 1090.1998 1819.9382 57.5914 -17.1544 -1192.0625 95.4538 0.0000 1260.9209 3486.8444 139.2722 2225.9235 3502.0750 137.8324 PRESSURE: 46960 0 0 0 0 0 0 0 0 0 GPRESSURE: 46960 0 0 0 0 0 0 0 0 0 PRESSAVG: 46960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 46960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 46960 CPU: 188.554, 0.0039577/step Wall: 188.554, 0.0039577/step, 0.000483719 hours remaining, 109.390625 MB of memory in use. ENERGY: 46960 362.6318 1111.8908 1829.0634 59.5015 -16.6853 -1203.4080 97.2264 0.0000 1251.5025 3491.7231 138.2319 2240.2206 3507.5628 137.6114 PRESSURE: 47000 0 0 0 0 0 0 0 0 0 GPRESSURE: 47000 0 0 0 0 0 0 0 0 0 PRESSAVG: 47000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47000 CPU: 188.712, 0.00395145/step Wall: 188.712, 0.00395145/step, 0.00043905 hours remaining, 109.390625 MB of memory in use. ENERGY: 47000 372.8426 1102.3272 1838.9750 53.6602 -16.6397 -1203.8191 99.6103 0.0000 1251.9129 3498.8694 138.2773 2246.9566 3514.7935 137.1067 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 47000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 47000 WRITING COORDINATES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 47000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 47040 0 0 0 0 0 0 0 0 0 GPRESSURE: 47040 0 0 0 0 0 0 0 0 0 PRESSAVG: 47040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47040 CPU: 188.932, 0.0055007/step Wall: 188.932, 0.0055007/step, 0.00055007 hours remaining, 109.390625 MB of memory in use. ENERGY: 47040 369.5215 1105.8240 1850.0112 52.4627 -17.2011 -1203.3288 93.3101 0.0000 1241.7479 3492.3475 137.1545 2250.5996 3507.6705 136.6987 PRESSURE: 47080 0 0 0 0 0 0 0 0 0 GPRESSURE: 47080 0 0 0 0 0 0 0 0 0 PRESSAVG: 47080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47080 CPU: 189.09, 0.00394967/step Wall: 189.09, 0.00394967/step, 0.000351082 hours remaining, 109.390625 MB of memory in use. ENERGY: 47080 340.8657 1132.3746 1835.3728 54.8301 -17.1994 -1187.7424 88.0596 0.0000 1247.1048 3493.6659 137.7462 2246.5611 3509.3087 137.2432 PRESSURE: 47120 0 0 0 0 0 0 0 0 0 GPRESSURE: 47120 0 0 0 0 0 0 0 0 0 PRESSAVG: 47120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47120 CPU: 189.248, 0.00395426/step Wall: 189.248, 0.00395426/step, 0.000307553 hours remaining, 109.390625 MB of memory in use. ENERGY: 47120 352.2027 1129.6992 1834.9706 55.6338 -17.3194 -1209.6818 97.5890 0.0000 1253.7905 3496.8847 138.4847 2243.0942 3512.7031 137.4451 PRESSURE: 47160 0 0 0 0 0 0 0 0 0 GPRESSURE: 47160 0 0 0 0 0 0 0 0 0 PRESSAVG: 47160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47160 CPU: 189.408, 0.00398792/step Wall: 189.408, 0.00398792/step, 0.000265861 hours remaining, 109.390625 MB of memory in use. ENERGY: 47160 364.2029 1111.6680 1836.6591 56.5252 -17.2563 -1182.1553 98.7378 0.0000 1227.7481 3496.1295 135.6082 2268.3813 3509.9356 137.2991 PRESSURE: 47200 0 0 0 0 0 0 0 0 0 GPRESSURE: 47200 0 0 0 0 0 0 0 0 0 PRESSAVG: 47200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47200 0 0 0 0 0 0 0 0 0 TIMING: 47200 CPU: 189.566, 0.00395098/step Wall: 189.566, 0.00395098/step, 0.000219499 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47200 374.5573 1131.1292 1819.1870 51.1913 -17.9119 -1186.1822 95.5808 0.0000 1230.0578 3497.6093 135.8633 2267.5515 3511.3825 137.8089 PRESSURE: 47240 0 0 0 0 0 0 0 0 0 GPRESSURE: 47240 0 0 0 0 0 0 0 0 0 PRESSAVG: 47240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47240 0 0 0 0 0 0 0 0 0 TIMING: 47240 CPU: 189.724, 0.00395048/step Wall: 189.724, 0.00395048/step, 0.000175577 hours remaining, 109.390625 MB of memory in use. ENERGY: 47240 363.7827 1102.9437 1833.3245 53.5271 -16.7643 -1174.1336 97.9907 0.0000 1236.1923 3496.8630 136.5409 2260.6708 3510.1195 137.6515 PRESSURE: 47280 0 0 0 0 0 0 0 0 0 GPRESSURE: 47280 0 0 0 0 0 0 0 0 0 PRESSAVG: 47280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47280 0 0 0 0 0 0 0 0 0 TIMING: 47280 CPU: 189.882, 0.00394885/step Wall: 189.882, 0.00394885/step, 0.000131628 hours remaining, 109.390625 MB of memory in use. ENERGY: 47280 346.5644 1115.7038 1840.6964 57.9515 -16.8219 -1194.1275 97.1905 0.0000 1236.0933 3483.2505 136.5299 2247.1572 3498.1785 137.1739 PRESSURE: 47320 0 0 0 0 0 0 0 0 0 GPRESSURE: 47320 0 0 0 0 0 0 0 0 0 PRESSAVG: 47320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47320 0 0 0 0 0 0 0 0 0 TIMING: 47320 CPU: 190.04, 0.00395015/step Wall: 190.04, 0.00395015/step, 8.77811e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 47320 358.9551 1100.1898 1829.0251 58.2425 -18.0397 -1164.0151 96.1408 0.0000 1219.1073 3479.6057 134.6538 2260.4984 3493.2758 136.3618 PRESSURE: 47360 0 0 0 0 0 0 0 0 0 GPRESSURE: 47360 0 0 0 0 0 0 0 0 0 PRESSAVG: 47360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47360 0 0 0 0 0 0 0 0 0 TIMING: 47360 CPU: 190.198, 0.00395412/step Wall: 190.198, 0.00395412/step, 4.39347e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 47360 344.3292 1136.8179 1816.5394 55.7991 -17.5756 -1178.1575 94.8220 0.0000 1229.9080 3482.4825 135.8468 2252.5745 3496.5518 136.3710 PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 PRESSAVG: 47400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47400 0 0 0 0 0 0 0 0 0 TIMING: 47400 CPU: 190.357, 0.00398293/step Wall: 190.357, 0.00398293/step, 0 hours remaining, 109.390625 MB of memory in use. ENERGY: 47400 355.9181 1116.4430 1830.0650 51.1222 -17.2281 -1179.6842 92.9320 0.0000 1233.7311 3483.2991 136.2690 2249.5680 3496.9579 137.3227 TCL: Setting parameter langevintemp to 138 TCL: Running for 600 steps PRESSURE: 47400 0 0 0 0 0 0 0 0 0 GPRESSURE: 47400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 47400 355.9181 1116.4430 1830.0650 51.1222 -17.2281 -1179.6842 92.9320 0.0000 1233.7104 3483.2784 136.2667 2249.5680 3497.6737 136.2667 PRESSURE: 47440 0 0 0 0 0 0 0 0 0 GPRESSURE: 47440 0 0 0 0 0 0 0 0 0 PRESSAVG: 47440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47440 CPU: 190.521, 0.00395303/step Wall: 190.521, 0.00395303/step, 0.000614915 hours remaining, 109.390625 MB of memory in use. ENERGY: 47440 364.3839 1099.8069 1820.3980 52.3276 -16.8170 -1177.7043 95.7869 0.0000 1228.6534 3466.8354 135.7082 2238.1820 3482.4294 136.0822 PRESSURE: 47480 0 0 0 0 0 0 0 0 0 GPRESSURE: 47480 0 0 0 0 0 0 0 0 0 PRESSAVG: 47480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47480 CPU: 190.679, 0.00395262/step Wall: 190.679, 0.00395262/step, 0.000570934 hours remaining, 109.390625 MB of memory in use. ENERGY: 47480 348.8371 1112.9324 1827.9461 56.3604 -17.1810 -1180.8357 99.9614 0.0000 1226.4644 3474.4851 135.4664 2248.0207 3488.3232 136.1514 PRESSURE: 47520 0 0 0 0 0 0 0 0 0 GPRESSURE: 47520 0 0 0 0 0 0 0 0 0 PRESSAVG: 47520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47520 CPU: 190.837, 0.0039495/step Wall: 190.837, 0.0039495/step, 0.0005266 hours remaining, 109.390625 MB of memory in use. ENERGY: 47520 361.5662 1114.5217 1823.2253 60.2823 -16.8255 -1172.0434 98.6634 0.0000 1209.1316 3478.5216 133.5520 2269.3900 3491.9723 135.6760 PRESSURE: 47560 0 0 0 0 0 0 0 0 0 GPRESSURE: 47560 0 0 0 0 0 0 0 0 0 PRESSAVG: 47560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47560 CPU: 190.995, 0.00395165/step Wall: 190.995, 0.00395165/step, 0.00048298 hours remaining, 109.390625 MB of memory in use. ENERGY: 47560 348.5997 1131.8757 1834.4130 49.3825 -17.1137 -1191.5748 96.7550 0.0000 1217.6946 3470.0320 134.4978 2252.3374 3484.1479 136.2902 PRESSURE: 47600 0 0 0 0 0 0 0 0 0 GPRESSURE: 47600 0 0 0 0 0 0 0 0 0 PRESSAVG: 47600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47600 CPU: 191.153, 0.00395128/step Wall: 191.153, 0.00395128/step, 0.000439031 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 47600 368.1158 1101.6951 1804.9604 47.3911 -17.6723 -1173.0707 100.1720 0.0000 1231.5126 3463.1040 136.0240 2231.5914 3478.2642 135.4605 PRESSURE: 47640 0 0 0 0 0 0 0 0 0 GPRESSURE: 47640 0 0 0 0 0 0 0 0 0 PRESSAVG: 47640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47640 CPU: 191.311, 0.00395085/step Wall: 191.311, 0.00395085/step, 0.000395085 hours remaining, 109.390625 MB of memory in use. ENERGY: 47640 352.4525 1111.5947 1815.1621 53.5968 -17.1497 -1195.8985 109.0490 0.0000 1233.3013 3462.1082 136.2216 2228.8069 3476.8784 135.2261 PRESSURE: 47680 0 0 0 0 0 0 0 0 0 GPRESSURE: 47680 0 0 0 0 0 0 0 0 0 PRESSAVG: 47680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47680 CPU: 191.471, 0.00398155/step Wall: 191.471, 0.00398155/step, 0.000353915 hours remaining, 109.390625 MB of memory in use. ENERGY: 47680 371.4792 1100.0772 1823.6839 52.7961 -15.6813 -1189.7721 109.5253 0.0000 1216.8333 3468.9415 134.4026 2252.1082 3482.7858 136.0421 PRESSURE: 47720 0 0 0 0 0 0 0 0 0 GPRESSURE: 47720 0 0 0 0 0 0 0 0 0 PRESSAVG: 47720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47720 CPU: 191.629, 0.00395173/step Wall: 191.629, 0.00395173/step, 0.000307357 hours remaining, 109.390625 MB of memory in use. ENERGY: 47720 362.5652 1107.2133 1832.3179 55.3573 -16.5219 -1207.0376 104.5712 0.0000 1227.4893 3465.9545 135.5796 2238.4652 3479.6002 135.3534 PRESSURE: 47760 0 0 0 0 0 0 0 0 0 GPRESSURE: 47760 0 0 0 0 0 0 0 0 0 PRESSAVG: 47760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 47760 CPU: 191.787, 0.00395222/step Wall: 191.787, 0.00395222/step, 0.000263482 hours remaining, 109.390625 MB of memory in use. ENERGY: 47760 369.2355 1102.0383 1818.0911 47.9475 -17.1873 -1185.3427 92.3184 0.0000 1234.6982 3461.7989 136.3759 2227.1007 3476.5414 135.3743 PRESSURE: 47800 0 0 0 0 0 0 0 0 0 GPRESSURE: 47800 0 0 0 0 0 0 0 0 0 PRESSAVG: 47800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47800 0 0 0 0 0 0 0 0 0 TIMING: 47800 CPU: 191.945, 0.0039541/step Wall: 191.945, 0.0039541/step, 0.000219672 hours remaining, 109.390625 MB of memory in use. ENERGY: 47800 365.3362 1124.9660 1832.7821 47.6036 -17.7625 -1208.9476 92.9305 0.0000 1211.9727 3448.8809 133.8658 2236.9082 3463.0662 134.9858 PRESSURE: 47840 0 0 0 0 0 0 0 0 0 GPRESSURE: 47840 0 0 0 0 0 0 0 0 0 PRESSAVG: 47840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47840 0 0 0 0 0 0 0 0 0 TIMING: 47840 CPU: 192.103, 0.00395002/step Wall: 192.103, 0.00395002/step, 0.000175557 hours remaining, 109.390625 MB of memory in use. ENERGY: 47840 366.8086 1104.0289 1817.8120 48.9314 -17.5518 -1173.2788 94.7145 0.0000 1212.2302 3453.6949 133.8942 2241.4647 3468.0961 134.9927 PRESSURE: 47880 0 0 0 0 0 0 0 0 0 GPRESSURE: 47880 0 0 0 0 0 0 0 0 0 PRESSAVG: 47880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47880 0 0 0 0 0 0 0 0 0 TIMING: 47880 CPU: 192.261, 0.0039509/step Wall: 192.261, 0.0039509/step, 0.000131697 hours remaining, 109.390625 MB of memory in use. ENERGY: 47880 379.0517 1095.3772 1832.2948 49.2185 -17.0517 -1196.8592 96.4615 0.0000 1208.5548 3447.0477 133.4882 2238.4928 3460.5150 134.4479 PRESSURE: 47920 0 0 0 0 0 0 0 0 0 GPRESSURE: 47920 0 0 0 0 0 0 0 0 0 PRESSAVG: 47920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47920 0 0 0 0 0 0 0 0 0 TIMING: 47920 CPU: 192.421, 0.00398728/step Wall: 192.421, 0.00398728/step, 8.86061e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 47920 388.1286 1091.5999 1822.7261 50.8428 -17.3115 -1195.1405 94.8667 0.0000 1205.3669 3441.0790 133.1361 2235.7121 3456.1811 134.4079 PRESSURE: 47960 0 0 0 0 0 0 0 0 0 GPRESSURE: 47960 0 0 0 0 0 0 0 0 0 PRESSAVG: 47960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 47960 0 0 0 0 0 0 0 0 0 TIMING: 47960 CPU: 192.579, 0.00395585/step Wall: 192.579, 0.00395585/step, 4.39539e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 47960 357.7260 1102.1388 1824.9423 53.1175 -17.6518 -1191.9412 94.5872 0.0000 1227.3736 3450.2924 135.5668 2222.9188 3466.2664 134.4106 PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 PRESSAVG: 48000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48000 0 0 0 0 0 0 0 0 0 TIMING: 48000 CPU: 192.737, 0.00394602/step Wall: 192.737, 0.00394602/step, 0 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 374.0421 1092.9852 1829.4440 52.3428 -17.5339 -1201.2658 92.2229 0.0000 1229.4436 3451.6809 135.7955 2222.2373 3465.5990 134.7683 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 48000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 48000 WRITING COORDINATES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 48000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 139 TCL: Running for 600 steps PRESSURE: 48000 0 0 0 0 0 0 0 0 0 GPRESSURE: 48000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48000 374.0421 1092.9852 1829.4440 52.3428 -17.5339 -1201.2658 92.2229 0.0000 1229.4241 3451.6614 135.7933 2222.2373 3465.6167 135.7933 PRESSURE: 48040 0 0 0 0 0 0 0 0 0 GPRESSURE: 48040 0 0 0 0 0 0 0 0 0 PRESSAVG: 48040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48040 CPU: 192.989, 0.00396687/step Wall: 192.989, 0.00396687/step, 0.000617069 hours remaining, 109.390625 MB of memory in use. ENERGY: 48040 359.9395 1081.4857 1834.4795 55.7719 -16.9437 -1183.4288 92.2449 0.0000 1234.5353 3458.0844 136.3579 2223.5491 3473.4842 135.2714 PRESSURE: 48080 0 0 0 0 0 0 0 0 0 GPRESSURE: 48080 0 0 0 0 0 0 0 0 0 PRESSAVG: 48080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48080 CPU: 193.147, 0.00395343/step Wall: 193.147, 0.00395345/step, 0.000571054 hours remaining, 109.390625 MB of memory in use. ENERGY: 48080 356.5053 1112.0920 1828.6734 54.5936 -17.0209 -1187.9940 96.4789 0.0000 1222.0035 3465.3318 134.9737 2243.3283 3479.7166 135.4341 PRESSURE: 48120 0 0 0 0 0 0 0 0 0 GPRESSURE: 48120 0 0 0 0 0 0 0 0 0 PRESSAVG: 48120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48120 CPU: 193.305, 0.00395197/step Wall: 193.305, 0.00395197/step, 0.00052693 hours remaining, 109.390625 MB of memory in use. ENERGY: 48120 368.5125 1092.8938 1826.1789 49.9236 -16.9798 -1187.9319 94.4584 0.0000 1231.4593 3458.5148 136.0181 2227.0555 3472.3206 136.2602 PRESSURE: 48160 0 0 0 0 0 0 0 0 0 GPRESSURE: 48160 0 0 0 0 0 0 0 0 0 PRESSAVG: 48160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48160 CPU: 193.465, 0.00398908/step Wall: 193.465, 0.00398908/step, 0.000487554 hours remaining, 109.390625 MB of memory in use. ENERGY: 48160 364.5722 1095.9161 1814.9825 52.8262 -16.8611 -1187.7320 95.3852 0.0000 1237.3561 3456.4451 136.6694 2219.0890 3472.1160 135.0301 PRESSURE: 48200 0 0 0 0 0 0 0 0 0 GPRESSURE: 48200 0 0 0 0 0 0 0 0 0 PRESSAVG: 48200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48200 CPU: 193.623, 0.00395362/step Wall: 193.623, 0.00395362/step, 0.000439292 hours remaining, 109.390625 MB of memory in use. ENERGY: 48200 352.4794 1104.1087 1821.3255 54.8202 -17.0050 -1183.3181 95.0131 0.0000 1239.2584 3466.6822 136.8795 2227.4238 3481.8596 135.7958 LDB: ============= START OF LOAD BALANCING ============== 196.097 LDB: ============== END OF LOAD BALANCING =============== 196.097 LDB: =============== DONE WITH MIGRATION ================ 196.097 PRESSURE: 48240 0 0 0 0 0 0 0 0 0 GPRESSURE: 48240 0 0 0 0 0 0 0 0 0 PRESSAVG: 48240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48240 CPU: 193.781, 0.00395793/step Wall: 193.781, 0.00395793/step, 0.000395793 hours remaining, 109.390625 MB of memory in use. ENERGY: 48240 371.6570 1105.4138 1830.4054 57.0646 -17.9301 -1188.2371 97.7995 0.0000 1218.9003 3475.0734 134.6309 2256.1731 3488.4439 136.3514 PRESSURE: 48280 0 0 0 0 0 0 0 0 0 GPRESSURE: 48280 0 0 0 0 0 0 0 0 0 PRESSAVG: 48280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48280 CPU: 193.939, 0.00395765/step Wall: 193.939, 0.00395765/step, 0.000351791 hours remaining, 109.390625 MB of memory in use. ENERGY: 48280 356.7310 1131.6786 1824.3781 50.9229 -17.6687 -1191.6712 101.5279 0.0000 1218.9339 3474.8325 134.6346 2255.8985 3489.5632 135.7335 LDB: ============= START OF LOAD BALANCING ============== 196.493 LDB: ============== END OF LOAD BALANCING =============== 196.493 LDB: =============== DONE WITH MIGRATION ================ 196.493 PRESSURE: 48320 0 0 0 0 0 0 0 0 0 GPRESSURE: 48320 0 0 0 0 0 0 0 0 0 PRESSAVG: 48320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48320 CPU: 194.098, 0.00395873/step Wall: 194.098, 0.00395873/step, 0.000307901 hours remaining, 109.390625 MB of memory in use. ENERGY: 48320 339.6423 1110.0649 1825.2344 56.3485 -16.8338 -1193.1754 105.2900 0.0000 1247.4550 3474.0259 137.7849 2226.5709 3488.6432 136.4609 PRESSURE: 48360 0 0 0 0 0 0 0 0 0 GPRESSURE: 48360 0 0 0 0 0 0 0 0 0 PRESSAVG: 48360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48360 CPU: 194.256, 0.0039508/step Wall: 194.256, 0.0039508/step, 0.000263387 hours remaining, 109.390625 MB of memory in use. ENERGY: 48360 358.2569 1096.5778 1823.4988 56.0972 -16.4006 -1185.3248 99.7868 0.0000 1231.9572 3464.4492 136.0731 2232.4920 3479.7725 136.3987 PRESSURE: 48400 0 0 0 0 0 0 0 0 0 GPRESSURE: 48400 0 0 0 0 0 0 0 0 0 PRESSAVG: 48400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48400 0 0 0 0 0 0 0 0 0 TIMING: 48400 CPU: 194.415, 0.00398268/step Wall: 194.415, 0.00398268/step, 0.00022126 hours remaining, 109.390625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48400 359.3081 1140.1923 1825.9856 52.8308 -17.1883 -1205.7755 90.9275 0.0000 1226.7411 3473.0216 135.4970 2246.2805 3487.3301 136.5330 PRESSURE: 48440 0 0 0 0 0 0 0 0 0 GPRESSURE: 48440 0 0 0 0 0 0 0 0 0 PRESSAVG: 48440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48440 0 0 0 0 0 0 0 0 0 TIMING: 48440 CPU: 194.573, 0.00395567/step Wall: 194.573, 0.00395567/step, 0.000175808 hours remaining, 109.390625 MB of memory in use. ENERGY: 48440 347.3347 1127.9594 1820.2414 51.2029 -17.6543 -1205.5409 94.6795 0.0000 1252.9489 3471.1715 138.3917 2218.2226 3486.2279 136.4428 PRESSURE: 48480 0 0 0 0 0 0 0 0 0 GPRESSURE: 48480 0 0 0 0 0 0 0 0 0 PRESSAVG: 48480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48480 0 0 0 0 0 0 0 0 0 TIMING: 48480 CPU: 194.731, 0.00395265/step Wall: 194.731, 0.00395265/step, 0.000131755 hours remaining, 109.390625 MB of memory in use. ENERGY: 48480 350.9689 1124.4037 1826.8482 52.6952 -16.9337 -1184.0611 98.5686 0.0000 1226.9351 3479.4249 135.5184 2252.4898 3492.6830 137.0064 PRESSURE: 48520 0 0 0 0 0 0 0 0 0 GPRESSURE: 48520 0 0 0 0 0 0 0 0 0 PRESSAVG: 48520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48520 0 0 0 0 0 0 0 0 0 TIMING: 48520 CPU: 194.889, 0.00395015/step Wall: 194.889, 0.00395015/step, 8.77811e-05 hours remaining, 109.390625 MB of memory in use. ENERGY: 48520 359.4975 1108.1220 1842.8384 56.6609 -16.7824 -1185.4694 104.9011 0.0000 1212.8866 3482.6547 133.9667 2269.7681 3496.2467 135.8884 PRESSURE: 48560 0 0 0 0 0 0 0 0 0 GPRESSURE: 48560 0 0 0 0 0 0 0 0 0 PRESSAVG: 48560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48560 0 0 0 0 0 0 0 0 0 TIMING: 48560 CPU: 195.051, 0.00404725/step Wall: 195.051, 0.00404725/step, 4.49695e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 48560 338.7720 1100.2229 1827.3665 51.7941 -17.2396 -1180.3171 98.2547 0.0000 1267.4757 3486.3292 139.9962 2218.8535 3502.9710 136.4817 PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 PRESSAVG: 48600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48600 0 0 0 0 0 0 0 0 0 TIMING: 48600 CPU: 195.212, 0.00402762/step Wall: 195.212, 0.00402762/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 48600 371.4284 1093.8142 1828.7408 53.5970 -16.9580 -1188.4145 98.9105 0.0000 1253.1839 3494.3023 138.4177 2241.1184 3510.1779 136.8489 TCL: Setting parameter langevintemp to 140 TCL: Running for 600 steps PRESSURE: 48600 0 0 0 0 0 0 0 0 0 GPRESSURE: 48600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 48600 371.4284 1093.8142 1828.7408 53.5970 -16.9580 -1188.4145 98.9105 0.0000 1253.1643 3494.2827 138.4155 2241.1184 3508.9038 138.4155 PRESSURE: 48640 0 0 0 0 0 0 0 0 0 GPRESSURE: 48640 0 0 0 0 0 0 0 0 0 PRESSAVG: 48640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48640 CPU: 195.38, 0.00404167/step Wall: 195.38, 0.00404167/step, 0.000628704 hours remaining, 109.554688 MB of memory in use. ENERGY: 48640 353.9678 1097.9058 1839.1903 57.7348 -16.9515 -1174.9957 101.5881 0.0000 1236.6100 3495.0494 136.5870 2258.4395 3509.4221 137.3477 PRESSURE: 48680 0 0 0 0 0 0 0 0 0 GPRESSURE: 48680 0 0 0 0 0 0 0 0 0 PRESSAVG: 48680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48680 CPU: 195.538, 0.00395403/step Wall: 195.538, 0.00395403/step, 0.000571138 hours remaining, 109.554688 MB of memory in use. ENERGY: 48680 364.6078 1101.9570 1835.2945 55.4219 -16.4936 -1179.8317 104.3569 0.0000 1230.5322 3495.8450 135.9157 2265.3129 3511.1726 135.9067 PRESSURE: 48720 0 0 0 0 0 0 0 0 0 GPRESSURE: 48720 0 0 0 0 0 0 0 0 0 PRESSAVG: 48720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48720 CPU: 195.696, 0.00395175/step Wall: 195.696, 0.00395175/step, 0.000526899 hours remaining, 109.554688 MB of memory in use. ENERGY: 48720 373.5727 1125.6438 1839.4917 57.0273 -17.3439 -1204.3278 93.4758 0.0000 1229.2374 3496.7770 135.7727 2267.5396 3510.4353 137.9655 PRESSURE: 48760 0 0 0 0 0 0 0 0 0 GPRESSURE: 48760 0 0 0 0 0 0 0 0 0 PRESSAVG: 48760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48760 CPU: 195.854, 0.0039533/step Wall: 195.854, 0.0039533/step, 0.000483181 hours remaining, 109.554688 MB of memory in use. ENERGY: 48760 347.1378 1093.4076 1841.4763 53.5809 -17.3713 -1169.6129 93.2588 0.0000 1254.5999 3496.4770 138.5741 2241.8771 3512.1242 137.7016 PRESSURE: 48800 0 0 0 0 0 0 0 0 0 GPRESSURE: 48800 0 0 0 0 0 0 0 0 0 PRESSAVG: 48800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48800 CPU: 196.013, 0.0039536/step Wall: 196.012, 0.0039536/step, 0.000439289 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 48800 366.5415 1112.5584 1839.6012 48.8029 -17.8580 -1193.6918 94.4772 0.0000 1242.5511 3492.9826 137.2432 2250.4315 3507.9926 137.4654 PRESSURE: 48840 0 0 0 0 0 0 0 0 0 GPRESSURE: 48840 0 0 0 0 0 0 0 0 0 PRESSAVG: 48840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48840 CPU: 196.17, 0.00394912/step Wall: 196.17, 0.00394912/step, 0.000394912 hours remaining, 109.554688 MB of memory in use. ENERGY: 48840 351.4033 1106.7056 1846.7552 60.7888 -17.3766 -1184.4564 96.0927 0.0000 1230.2391 3490.1519 135.8833 2259.9127 3506.4811 136.7687 PRESSURE: 48880 0 0 0 0 0 0 0 0 0 GPRESSURE: 48880 0 0 0 0 0 0 0 0 0 PRESSAVG: 48880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48880 CPU: 196.329, 0.00395163/step Wall: 196.329, 0.00395163/step, 0.000351256 hours remaining, 109.554688 MB of memory in use. ENERGY: 48880 357.7589 1130.0486 1825.2177 53.5925 -17.1891 -1180.2478 96.9753 0.0000 1235.7406 3501.8966 136.4910 2266.1560 3517.1239 137.3865 PRESSURE: 48920 0 0 0 0 0 0 0 0 0 GPRESSURE: 48920 0 0 0 0 0 0 0 0 0 PRESSAVG: 48920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48920 CPU: 196.488, 0.0039842/step Wall: 196.488, 0.0039842/step, 0.000309882 hours remaining, 109.554688 MB of memory in use. ENERGY: 48920 351.0733 1112.5365 1834.0394 55.1284 -17.7206 -1190.4141 96.1429 0.0000 1252.5499 3493.3357 138.3476 2240.7859 3509.8051 137.3141 PRESSURE: 48960 0 0 0 0 0 0 0 0 0 GPRESSURE: 48960 0 0 0 0 0 0 0 0 0 PRESSAVG: 48960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 48960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 48960 CPU: 196.646, 0.00395293/step Wall: 196.646, 0.00395293/step, 0.000263528 hours remaining, 109.554688 MB of memory in use. ENERGY: 48960 360.3618 1130.9629 1830.6828 46.9185 -17.4222 -1205.2295 102.5767 0.0000 1237.8498 3486.7008 136.7240 2248.8510 3503.0363 136.1114 PRESSURE: 49000 0 0 0 0 0 0 0 0 0 GPRESSURE: 49000 0 0 0 0 0 0 0 0 0 PRESSAVG: 49000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49000 0 0 0 0 0 0 0 0 0 TIMING: 49000 CPU: 196.804, 0.0039558/step Wall: 196.804, 0.0039558/step, 0.000219767 hours remaining, 109.554688 MB of memory in use. ENERGY: 49000 351.5478 1115.7791 1840.1730 65.5003 -17.1368 -1208.2133 103.9287 0.0000 1247.1635 3498.7422 137.7527 2251.5788 3514.8231 136.7051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 49000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 49000 WRITING COORDINATES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 49000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 49040 0 0 0 0 0 0 0 0 0 GPRESSURE: 49040 0 0 0 0 0 0 0 0 0 PRESSAVG: 49040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49040 0 0 0 0 0 0 0 0 0 TIMING: 49040 CPU: 197.001, 0.00491335/step Wall: 197.001, 0.00491335/step, 0.000218371 hours remaining, 109.554688 MB of memory in use. ENERGY: 49040 348.1870 1131.3976 1840.4750 56.0232 -17.2022 -1199.3186 101.3599 0.0000 1241.8631 3502.7851 137.1672 2260.9220 3517.7956 137.1137 PRESSURE: 49080 0 0 0 0 0 0 0 0 0 GPRESSURE: 49080 0 0 0 0 0 0 0 0 0 PRESSAVG: 49080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49080 0 0 0 0 0 0 0 0 0 TIMING: 49080 CPU: 197.159, 0.00395017/step Wall: 197.159, 0.00395017/step, 0.000131672 hours remaining, 109.554688 MB of memory in use. ENERGY: 49080 364.6963 1101.5926 1836.3159 54.0100 -17.1603 -1165.9695 94.8185 0.0000 1247.0828 3515.3864 137.7438 2268.3036 3530.4492 138.2816 PRESSURE: 49120 0 0 0 0 0 0 0 0 0 GPRESSURE: 49120 0 0 0 0 0 0 0 0 0 PRESSAVG: 49120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49120 0 0 0 0 0 0 0 0 0 TIMING: 49120 CPU: 197.317, 0.0039492/step Wall: 197.317, 0.0039492/step, 8.776e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 49120 364.6457 1136.2871 1834.6651 53.0832 -17.1479 -1191.1822 100.1758 0.0000 1246.2710 3526.7978 137.6541 2280.5267 3540.8528 139.3007 PRESSURE: 49160 0 0 0 0 0 0 0 0 0 GPRESSURE: 49160 0 0 0 0 0 0 0 0 0 PRESSAVG: 49160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49160 0 0 0 0 0 0 0 0 0 TIMING: 49160 CPU: 197.476, 0.0039843/step Wall: 197.476, 0.0039843/step, 4.427e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 49160 378.9393 1100.2663 1843.2033 55.2359 -17.5195 -1192.6505 102.4859 0.0000 1262.6943 3532.6551 139.4681 2269.9608 3546.8720 138.7456 PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 PRESSAVG: 49200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49200 0 0 0 0 0 0 0 0 0 TIMING: 49200 CPU: 197.634, 0.003947/step Wall: 197.634, 0.003947/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49200 381.1007 1114.2614 1842.6230 56.9104 -18.0879 -1202.0655 96.7562 0.0000 1275.5798 3547.0782 140.8913 2271.4984 3562.7412 140.1455 TCL: Setting parameter langevintemp to 141 TCL: Running for 600 steps PRESSURE: 49200 0 0 0 0 0 0 0 0 0 GPRESSURE: 49200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49200 381.1007 1114.2614 1842.6230 56.9104 -18.0879 -1202.0655 96.7562 0.0000 1275.5599 3547.0583 140.8891 2271.4984 3562.3283 140.8891 PRESSURE: 49240 0 0 0 0 0 0 0 0 0 GPRESSURE: 49240 0 0 0 0 0 0 0 0 0 PRESSAVG: 49240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49240 CPU: 197.798, 0.00395165/step Wall: 197.798, 0.00395165/step, 0.000614701 hours remaining, 109.554688 MB of memory in use. ENERGY: 49240 372.1715 1123.6856 1829.9144 55.9977 -17.3780 -1189.1911 104.6699 0.0000 1265.2869 3545.1570 139.7545 2279.8700 3560.3483 139.9094 PRESSURE: 49280 0 0 0 0 0 0 0 0 0 GPRESSURE: 49280 0 0 0 0 0 0 0 0 0 PRESSAVG: 49280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49280 CPU: 197.956, 0.00395395/step Wall: 197.956, 0.00395395/step, 0.000571126 hours remaining, 109.554688 MB of memory in use. ENERGY: 49280 368.7885 1138.1197 1824.6231 63.8329 -16.9787 -1201.5870 102.2438 0.0000 1267.2264 3546.2688 139.9687 2279.0424 3561.6941 140.0535 PRESSURE: 49320 0 0 0 0 0 0 0 0 0 GPRESSURE: 49320 0 0 0 0 0 0 0 0 0 PRESSAVG: 49320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49320 CPU: 198.114, 0.00395042/step Wall: 198.114, 0.00395042/step, 0.000526723 hours remaining, 109.554688 MB of memory in use. ENERGY: 49320 368.0367 1131.0935 1829.3630 49.6160 -17.0636 -1190.4637 100.3145 0.0000 1273.2512 3544.1476 140.6341 2270.8963 3561.2044 138.4987 PRESSURE: 49360 0 0 0 0 0 0 0 0 0 GPRESSURE: 49360 0 0 0 0 0 0 0 0 0 PRESSAVG: 49360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49360 CPU: 198.272, 0.0039521/step Wall: 198.272, 0.0039521/step, 0.000483035 hours remaining, 109.554688 MB of memory in use. ENERGY: 49360 370.6762 1136.3534 1828.1568 52.0069 -17.4836 -1193.1230 97.2821 0.0000 1264.6806 3538.5494 139.6875 2273.8687 3553.6183 139.8619 PRESSURE: 49400 0 0 0 0 0 0 0 0 0 GPRESSURE: 49400 0 0 0 0 0 0 0 0 0 PRESSAVG: 49400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49400 CPU: 198.432, 0.0039879/step Wall: 198.432, 0.0039879/step, 0.0004431 hours remaining, 109.554688 MB of memory in use. ENERGY: 49400 364.4557 1119.4675 1835.3474 50.9262 -17.8522 -1193.4972 105.1984 0.0000 1266.1304 3530.1762 139.8476 2264.0458 3546.2934 138.9497 PRESSURE: 49440 0 0 0 0 0 0 0 0 0 GPRESSURE: 49440 0 0 0 0 0 0 0 0 0 PRESSAVG: 49440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49440 CPU: 198.59, 0.00396143/step Wall: 198.59, 0.00396143/step, 0.000396143 hours remaining, 109.554688 MB of memory in use. ENERGY: 49440 365.2678 1091.4136 1847.2561 58.5506 -17.4863 -1185.4754 100.0423 0.0000 1265.9711 3525.5398 139.8300 2259.5686 3540.1839 139.2785 PRESSURE: 49480 0 0 0 0 0 0 0 0 0 GPRESSURE: 49480 0 0 0 0 0 0 0 0 0 PRESSAVG: 49480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49480 CPU: 198.748, 0.00395113/step Wall: 198.748, 0.00395113/step, 0.000351211 hours remaining, 109.554688 MB of memory in use. ENERGY: 49480 381.5799 1111.5821 1828.8735 56.5062 -17.1862 -1193.3018 100.7062 0.0000 1242.5104 3511.2702 137.2387 2268.7598 3525.5239 138.4235 PRESSURE: 49520 0 0 0 0 0 0 0 0 0 GPRESSURE: 49520 0 0 0 0 0 0 0 0 0 PRESSAVG: 49520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49520 CPU: 198.906, 0.00394935/step Wall: 198.906, 0.00394935/step, 0.000307172 hours remaining, 109.554688 MB of memory in use. ENERGY: 49520 382.2540 1101.0217 1846.6651 47.9025 -17.0620 -1189.0862 94.6806 0.0000 1249.9000 3516.2756 138.0549 2266.3756 3531.3887 138.4545 PRESSURE: 49560 0 0 0 0 0 0 0 0 0 GPRESSURE: 49560 0 0 0 0 0 0 0 0 0 PRESSAVG: 49560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49560 CPU: 199.064, 0.00394895/step Wall: 199.064, 0.00394895/step, 0.000263263 hours remaining, 109.554688 MB of memory in use. ENERGY: 49560 385.3096 1104.0589 1816.8039 48.9481 -18.0179 -1174.1570 94.5137 0.0000 1255.0523 3512.5117 138.6240 2257.4594 3528.0798 138.4770 PRESSURE: 49600 0 0 0 0 0 0 0 0 0 GPRESSURE: 49600 0 0 0 0 0 0 0 0 0 PRESSAVG: 49600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49600 0 0 0 0 0 0 0 0 0 TIMING: 49600 CPU: 199.222, 0.00395132/step Wall: 199.222, 0.00395132/step, 0.000219518 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 49600 382.2080 1101.1445 1838.6215 52.0348 -18.2737 -1191.5959 104.1005 0.0000 1246.3912 3514.6310 137.6674 2268.2397 3529.5997 137.5778 PRESSURE: 49640 0 0 0 0 0 0 0 0 0 GPRESSURE: 49640 0 0 0 0 0 0 0 0 0 PRESSAVG: 49640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49640 0 0 0 0 0 0 0 0 0 TIMING: 49640 CPU: 199.381, 0.0039864/step Wall: 199.381, 0.0039864/step, 0.000177173 hours remaining, 109.554688 MB of memory in use. ENERGY: 49640 373.7106 1113.5243 1838.8962 56.2865 -17.9306 -1204.0325 105.1366 0.0000 1240.1634 3505.7545 136.9795 2265.5911 3520.4966 137.7678 PRESSURE: 49680 0 0 0 0 0 0 0 0 0 GPRESSURE: 49680 0 0 0 0 0 0 0 0 0 PRESSAVG: 49680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49680 0 0 0 0 0 0 0 0 0 TIMING: 49680 CPU: 199.54, 0.00395105/step Wall: 199.54, 0.00395105/step, 0.000131702 hours remaining, 109.554688 MB of memory in use. ENERGY: 49680 364.7212 1105.4948 1834.3238 49.2708 -17.2484 -1182.9894 103.5253 0.0000 1248.7336 3505.8316 137.9261 2257.0981 3520.9731 138.1798 PRESSURE: 49720 0 0 0 0 0 0 0 0 0 GPRESSURE: 49720 0 0 0 0 0 0 0 0 0 PRESSAVG: 49720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49720 0 0 0 0 0 0 0 0 0 TIMING: 49720 CPU: 199.698, 0.00395035/step Wall: 199.698, 0.00395035/step, 8.77856e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 49720 386.9875 1099.3843 1827.3672 54.6417 -17.6329 -1191.6487 105.6201 0.0000 1232.5348 3497.2539 136.1369 2264.7191 3513.6290 137.1785 PRESSURE: 49760 0 0 0 0 0 0 0 0 0 GPRESSURE: 49760 0 0 0 0 0 0 0 0 0 PRESSAVG: 49760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49760 0 0 0 0 0 0 0 0 0 TIMING: 49760 CPU: 199.856, 0.00395107/step Wall: 199.856, 0.00395107/step, 4.39008e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 49760 362.6990 1099.8909 1847.1902 54.8253 -17.3232 -1178.0483 101.3537 0.0000 1240.0531 3510.6408 136.9673 2270.5877 3523.5308 138.0900 PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 PRESSAVG: 49800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49800 0 0 0 0 0 0 0 0 0 TIMING: 49800 CPU: 200.013, 0.00394543/step Wall: 200.013, 0.00394543/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 49800 363.0795 1108.4018 1817.2198 48.6029 -17.1593 -1170.9427 91.7442 0.0000 1259.1767 3500.1227 139.0796 2240.9460 3516.8213 138.0069 TCL: Setting parameter langevintemp to 142 TCL: Running for 600 steps PRESSURE: 49800 0 0 0 0 0 0 0 0 0 GPRESSURE: 49800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 49800 363.0795 1108.4018 1817.2198 48.6029 -17.1593 -1170.9427 91.7442 0.0000 1259.1583 3500.1043 139.0775 2240.9460 3515.9675 139.0775 PRESSURE: 49840 0 0 0 0 0 0 0 0 0 GPRESSURE: 49840 0 0 0 0 0 0 0 0 0 PRESSAVG: 49840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49840 CPU: 200.177, 0.00394847/step Wall: 200.177, 0.00394847/step, 0.000614207 hours remaining, 109.554688 MB of memory in use. ENERGY: 49840 363.0442 1117.0836 1814.2405 53.1306 -17.8472 -1191.1454 92.9651 0.0000 1267.1053 3498.5767 139.9553 2231.4714 3513.9053 137.9705 PRESSURE: 49880 0 0 0 0 0 0 0 0 0 GPRESSURE: 49880 0 0 0 0 0 0 0 0 0 PRESSAVG: 49880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49880 CPU: 200.335, 0.00395107/step Wall: 200.335, 0.00395107/step, 0.000570711 hours remaining, 109.554688 MB of memory in use. ENERGY: 49880 362.5562 1129.3887 1820.3313 55.5789 -17.0672 -1193.2048 100.3366 0.0000 1246.8445 3504.7643 137.7175 2257.9198 3519.4968 136.6400 PRESSURE: 49920 0 0 0 0 0 0 0 0 0 GPRESSURE: 49920 0 0 0 0 0 0 0 0 0 PRESSAVG: 49920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49920 CPU: 200.494, 0.0039825/step Wall: 200.494, 0.0039825/step, 0.000531 hours remaining, 109.554688 MB of memory in use. ENERGY: 49920 371.0720 1114.1475 1831.7186 56.2638 -16.5707 -1194.7290 101.9963 0.0000 1234.4197 3498.3181 136.3451 2263.8984 3513.4509 137.5557 PRESSURE: 49960 0 0 0 0 0 0 0 0 0 GPRESSURE: 49960 0 0 0 0 0 0 0 0 0 PRESSAVG: 49960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 49960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 49960 CPU: 200.652, 0.00395247/step Wall: 200.652, 0.00395247/step, 0.00048308 hours remaining, 109.554688 MB of memory in use. ENERGY: 49960 377.9638 1104.3185 1819.6003 49.1222 -17.0548 -1171.0754 105.0603 0.0000 1231.6946 3499.6296 136.0441 2267.9350 3515.7056 137.2699 PRESSURE: 50000 0 0 0 0 0 0 0 0 0 GPRESSURE: 50000 0 0 0 0 0 0 0 0 0 PRESSAVG: 50000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50000 CPU: 200.811, 0.00395365/step Wall: 200.811, 0.00395365/step, 0.000439295 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50000 342.1156 1122.0078 1839.8228 57.1468 -17.2164 -1197.4605 103.5289 0.0000 1256.3614 3506.3064 138.7686 2249.9450 3521.8428 137.0275 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50040 0 0 0 0 0 0 0 0 0 GPRESSURE: 50040 0 0 0 0 0 0 0 0 0 PRESSAVG: 50040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50040 CPU: 201.002, 0.00477772/step Wall: 201.002, 0.00477772/step, 0.000477772 hours remaining, 109.554688 MB of memory in use. ENERGY: 50040 369.5620 1094.4308 1828.1921 55.2377 -17.5574 -1177.8791 94.0234 0.0000 1267.9715 3513.9808 140.0510 2246.0093 3529.2364 138.5035 PRESSURE: 50080 0 0 0 0 0 0 0 0 0 GPRESSURE: 50080 0 0 0 0 0 0 0 0 0 PRESSAVG: 50080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50080 CPU: 201.16, 0.00395103/step Wall: 201.16, 0.00395103/step, 0.000351202 hours remaining, 109.554688 MB of memory in use. ENERGY: 50080 373.4071 1118.2381 1824.7443 53.1273 -17.2922 -1192.1178 93.8320 0.0000 1257.6430 3511.5819 138.9102 2253.9389 3528.2443 138.5024 PRESSURE: 50120 0 0 0 0 0 0 0 0 0 GPRESSURE: 50120 0 0 0 0 0 0 0 0 0 PRESSAVG: 50120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50120 CPU: 201.318, 0.00394927/step Wall: 201.318, 0.00394927/step, 0.000307166 hours remaining, 109.554688 MB of memory in use. ENERGY: 50120 357.1757 1113.5294 1834.3562 52.9363 -17.2037 -1166.0990 93.1377 0.0000 1248.1659 3515.9985 137.8634 2267.8326 3529.9975 138.0856 PRESSURE: 50160 0 0 0 0 0 0 0 0 0 GPRESSURE: 50160 0 0 0 0 0 0 0 0 0 PRESSAVG: 50160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50160 CPU: 201.477, 0.00398768/step Wall: 201.477, 0.00398768/step, 0.000265845 hours remaining, 109.554688 MB of memory in use. ENERGY: 50160 376.3226 1142.8909 1829.0755 50.9452 -17.1875 -1197.8408 99.9821 0.0000 1241.6111 3525.7992 137.1394 2284.1881 3539.5198 139.1832 PRESSURE: 50200 0 0 0 0 0 0 0 0 0 GPRESSURE: 50200 0 0 0 0 0 0 0 0 0 PRESSAVG: 50200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50200 0 0 0 0 0 0 0 0 0 TIMING: 50200 CPU: 201.635, 0.00395508/step Wall: 201.635, 0.00395508/step, 0.000219727 hours remaining, 109.554688 MB of memory in use. ENERGY: 50200 359.3017 1139.7292 1837.2541 49.0466 -17.9279 -1197.9946 101.4564 0.0000 1254.6507 3525.5163 138.5797 2270.8657 3540.5470 138.4826 PRESSURE: 50240 0 0 0 0 0 0 0 0 0 GPRESSURE: 50240 0 0 0 0 0 0 0 0 0 PRESSAVG: 50240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50240 0 0 0 0 0 0 0 0 0 TIMING: 50240 CPU: 201.793, 0.0039499/step Wall: 201.793, 0.0039499/step, 0.000175551 hours remaining, 109.554688 MB of memory in use. ENERGY: 50240 370.5935 1117.8181 1835.0390 51.5971 -17.3014 -1177.4239 100.0587 0.0000 1237.5067 3517.8878 136.6861 2280.3811 3532.5548 138.8006 PRESSURE: 50280 0 0 0 0 0 0 0 0 0 GPRESSURE: 50280 0 0 0 0 0 0 0 0 0 PRESSAVG: 50280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50280 0 0 0 0 0 0 0 0 0 TIMING: 50280 CPU: 201.951, 0.0039504/step Wall: 201.951, 0.0039504/step, 0.00013168 hours remaining, 109.554688 MB of memory in use. ENERGY: 50280 374.3985 1148.6706 1830.8618 48.5839 -17.6045 -1216.3384 93.9626 0.0000 1263.7905 3526.3251 139.5892 2262.5346 3543.1191 138.7556 PRESSURE: 50320 0 0 0 0 0 0 0 0 0 GPRESSURE: 50320 0 0 0 0 0 0 0 0 0 PRESSAVG: 50320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50320 0 0 0 0 0 0 0 0 0 TIMING: 50320 CPU: 202.11, 0.00395197/step Wall: 202.11, 0.00395195/step, 8.78211e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 50320 361.0017 1134.1257 1827.3204 59.7783 -17.5610 -1194.1874 97.9379 0.0000 1246.7961 3515.2117 137.7121 2268.4156 3530.4974 138.1227 PRESSURE: 50360 0 0 0 0 0 0 0 0 0 GPRESSURE: 50360 0 0 0 0 0 0 0 0 0 PRESSAVG: 50360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50360 0 0 0 0 0 0 0 0 0 TIMING: 50360 CPU: 202.268, 0.00395368/step Wall: 202.268, 0.0039537/step, 4.393e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 50360 355.1560 1112.4627 1839.6847 59.1629 -17.8168 -1202.9605 97.4137 0.0000 1263.9268 3507.0295 139.6042 2243.1027 3523.9758 138.6375 PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 PRESSAVG: 50400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50400 0 0 0 0 0 0 0 0 0 TIMING: 50400 CPU: 202.427, 0.0039793/step Wall: 202.427, 0.0039793/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50400 373.6462 1126.0306 1831.0567 52.1151 -17.6111 -1196.8340 93.0878 0.0000 1246.5256 3508.0169 137.6822 2261.4913 3524.4623 138.5632 TCL: Setting parameter langevintemp to 143 TCL: Running for 600 steps PRESSURE: 50400 0 0 0 0 0 0 0 0 0 GPRESSURE: 50400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50400 373.6462 1126.0306 1831.0567 52.1151 -17.6111 -1196.8340 93.0878 0.0000 1246.5058 3507.9971 137.6800 2261.4913 3523.0852 137.6800 PRESSURE: 50440 0 0 0 0 0 0 0 0 0 GPRESSURE: 50440 0 0 0 0 0 0 0 0 0 PRESSAVG: 50440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50440 CPU: 202.591, 0.0039559/step Wall: 202.591, 0.0039559/step, 0.000615362 hours remaining, 109.554688 MB of memory in use. ENERGY: 50440 376.6122 1130.0313 1829.3722 54.0615 -17.0724 -1197.1471 93.0062 0.0000 1226.2722 3495.1361 135.4452 2268.8639 3510.4577 136.7797 PRESSURE: 50480 0 0 0 0 0 0 0 0 0 GPRESSURE: 50480 0 0 0 0 0 0 0 0 0 PRESSAVG: 50480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50480 CPU: 202.749, 0.00395235/step Wall: 202.749, 0.00395235/step, 0.000570896 hours remaining, 109.554688 MB of memory in use. ENERGY: 50480 368.1813 1104.0382 1835.5720 58.2582 -17.4523 -1179.5409 94.9398 0.0000 1247.4355 3511.4318 137.7827 2263.9963 3527.3334 137.4321 PRESSURE: 50520 0 0 0 0 0 0 0 0 0 GPRESSURE: 50520 0 0 0 0 0 0 0 0 0 PRESSAVG: 50520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50520 CPU: 202.907, 0.00395122/step Wall: 202.907, 0.00395122/step, 0.00052683 hours remaining, 109.554688 MB of memory in use. ENERGY: 50520 373.2498 1110.1478 1831.1533 52.2960 -17.2273 -1185.0823 98.4504 0.0000 1257.7198 3520.7075 138.9187 2262.9877 3536.1099 138.5078 PRESSURE: 50560 0 0 0 0 0 0 0 0 0 GPRESSURE: 50560 0 0 0 0 0 0 0 0 0 PRESSAVG: 50560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50560 CPU: 203.065, 0.00395335/step Wall: 203.065, 0.00395335/step, 0.000483187 hours remaining, 109.554688 MB of memory in use. ENERGY: 50560 368.7973 1090.5899 1819.0008 44.0950 -18.4042 -1173.0375 89.5020 0.0000 1292.9051 3513.4483 142.8050 2220.5432 3530.5994 138.5429 PRESSURE: 50600 0 0 0 0 0 0 0 0 0 GPRESSURE: 50600 0 0 0 0 0 0 0 0 0 PRESSAVG: 50600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50600 CPU: 203.223, 0.0039496/step Wall: 203.223, 0.0039496/step, 0.000438844 hours remaining, 109.554688 MB of memory in use. ENERGY: 50600 371.8724 1130.6045 1818.5263 51.5852 -17.6538 -1202.1731 95.4290 0.0000 1266.7733 3514.9638 139.9186 2248.1905 3530.7501 138.4413 PRESSURE: 50640 0 0 0 0 0 0 0 0 0 GPRESSURE: 50640 0 0 0 0 0 0 0 0 0 PRESSAVG: 50640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50640 CPU: 203.383, 0.00398837/step Wall: 203.383, 0.00398837/step, 0.000398837 hours remaining, 109.554688 MB of memory in use. ENERGY: 50640 375.5915 1130.0919 1814.3347 57.0493 -17.1517 -1190.5972 98.5990 0.0000 1251.8964 3519.8140 138.2754 2267.9175 3534.5983 138.5438 PRESSURE: 50680 0 0 0 0 0 0 0 0 0 GPRESSURE: 50680 0 0 0 0 0 0 0 0 0 PRESSAVG: 50680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50680 CPU: 203.541, 0.00395545/step Wall: 203.541, 0.00395545/step, 0.000351596 hours remaining, 109.554688 MB of memory in use. ENERGY: 50680 372.5522 1119.4781 1829.9758 53.1838 -17.1024 -1168.1782 99.2947 0.0000 1240.9584 3530.1625 137.0673 2289.2041 3544.5980 138.2816 PRESSURE: 50720 0 0 0 0 0 0 0 0 0 GPRESSURE: 50720 0 0 0 0 0 0 0 0 0 PRESSAVG: 50720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50720 CPU: 203.699, 0.0039499/step Wall: 203.699, 0.0039499/step, 0.000307214 hours remaining, 109.554688 MB of memory in use. ENERGY: 50720 367.0237 1141.9284 1826.5180 60.5854 -16.7853 -1205.0655 98.4796 0.0000 1268.4139 3541.0981 140.0998 2272.6842 3554.9150 139.3392 PRESSURE: 50760 0 0 0 0 0 0 0 0 0 GPRESSURE: 50760 0 0 0 0 0 0 0 0 0 PRESSAVG: 50760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 50760 CPU: 203.857, 0.00395225/step Wall: 203.857, 0.00395225/step, 0.000263484 hours remaining, 109.554688 MB of memory in use. ENERGY: 50760 366.6179 1138.5089 1826.6077 54.0156 -17.1330 -1178.6164 95.1366 0.0000 1248.8728 3534.0100 137.9415 2285.1373 3548.8521 139.2646 PRESSURE: 50800 0 0 0 0 0 0 0 0 0 GPRESSURE: 50800 0 0 0 0 0 0 0 0 0 PRESSAVG: 50800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50800 0 0 0 0 0 0 0 0 0 TIMING: 50800 CPU: 204.015, 0.00395335/step Wall: 204.015, 0.00395335/step, 0.000219631 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50800 366.3430 1162.4419 1809.2260 57.4755 -17.2609 -1185.4096 93.0877 0.0000 1256.5751 3542.4787 138.7922 2285.9035 3556.2612 139.3181 PRESSURE: 50840 0 0 0 0 0 0 0 0 0 GPRESSURE: 50840 0 0 0 0 0 0 0 0 0 PRESSAVG: 50840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50840 0 0 0 0 0 0 0 0 0 TIMING: 50840 CPU: 204.173, 0.00395218/step Wall: 204.173, 0.00395218/step, 0.000175652 hours remaining, 109.554688 MB of memory in use. ENERGY: 50840 380.8604 1125.0725 1819.5892 55.7528 -16.5282 -1172.4579 91.8125 0.0000 1256.4098 3540.5111 138.7740 2284.1014 3556.2327 140.0872 PRESSURE: 50880 0 0 0 0 0 0 0 0 0 GPRESSURE: 50880 0 0 0 0 0 0 0 0 0 PRESSAVG: 50880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50880 0 0 0 0 0 0 0 0 0 TIMING: 50880 CPU: 204.331, 0.0039501/step Wall: 204.331, 0.0039501/step, 0.00013167 hours remaining, 109.554688 MB of memory in use. ENERGY: 50880 381.9637 1121.3542 1827.8438 56.3863 -17.0580 -1196.8297 95.8913 0.0000 1261.3318 3530.8833 139.3176 2269.5515 3546.7294 138.9144 PRESSURE: 50920 0 0 0 0 0 0 0 0 0 GPRESSURE: 50920 0 0 0 0 0 0 0 0 0 PRESSAVG: 50920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50920 0 0 0 0 0 0 0 0 0 TIMING: 50920 CPU: 204.491, 0.00398875/step Wall: 204.491, 0.00398875/step, 8.8639e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 50920 372.4164 1146.9076 1826.6302 54.3908 -17.5381 -1197.9488 95.3975 0.0000 1268.9271 3549.1828 140.1565 2280.2556 3565.4157 140.1386 PRESSURE: 50960 0 0 0 0 0 0 0 0 0 GPRESSURE: 50960 0 0 0 0 0 0 0 0 0 PRESSAVG: 50960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 50960 0 0 0 0 0 0 0 0 0 TIMING: 50960 CPU: 204.649, 0.00395567/step Wall: 204.649, 0.00395567/step, 4.39519e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 50960 380.5538 1131.2768 1828.8657 58.0891 -17.8026 -1180.9514 90.1872 0.0000 1264.1123 3554.3307 139.6247 2290.2184 3570.0073 141.2056 PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 PRESSAVG: 51000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51000 0 0 0 0 0 0 0 0 0 TIMING: 51000 CPU: 204.807, 0.00395135/step Wall: 204.807, 0.00395135/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 51000 378.4188 1118.1169 1830.2354 58.5029 -17.7028 -1172.1239 92.5479 0.0000 1274.0392 3562.0344 140.7212 2287.9952 3577.8288 141.1738 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 51000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 51000 WRITING COORDINATES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 51000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 144 TCL: Running for 600 steps PRESSURE: 51000 0 0 0 0 0 0 0 0 0 GPRESSURE: 51000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 51000 378.4188 1118.1169 1830.2354 58.5029 -17.7028 -1172.1239 92.5479 0.0000 1274.0200 3562.0152 140.7191 2287.9952 3577.8628 140.7191 PRESSURE: 51040 0 0 0 0 0 0 0 0 0 GPRESSURE: 51040 0 0 0 0 0 0 0 0 0 PRESSAVG: 51040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51040 CPU: 205.008, 0.00395725/step Wall: 205.008, 0.00395725/step, 0.000615573 hours remaining, 109.554688 MB of memory in use. ENERGY: 51040 359.0011 1140.8518 1825.6730 56.0987 -17.5664 -1179.4132 90.7812 0.0000 1292.5664 3567.9924 142.7676 2275.4261 3583.9514 141.0221 PRESSURE: 51080 0 0 0 0 0 0 0 0 0 GPRESSURE: 51080 0 0 0 0 0 0 0 0 0 PRESSAVG: 51080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51080 CPU: 205.166, 0.00395344/step Wall: 205.166, 0.00395344/step, 0.000571053 hours remaining, 109.554688 MB of memory in use. ENERGY: 51080 376.3594 1152.0591 1832.0892 53.2273 -17.4105 -1169.3494 91.7767 0.0000 1257.6600 3576.4120 138.9121 2318.7520 3592.1940 141.1095 PRESSURE: 51120 0 0 0 0 0 0 0 0 0 GPRESSURE: 51120 0 0 0 0 0 0 0 0 0 PRESSAVG: 51120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51120 CPU: 205.324, 0.00395153/step Wall: 205.324, 0.00395153/step, 0.00052687 hours remaining, 109.554688 MB of memory in use. ENERGY: 51120 399.6321 1128.7307 1838.1895 50.7983 -17.5815 -1189.9154 95.9523 0.0000 1286.2846 3592.0906 142.0737 2305.8060 3607.0062 141.6737 PRESSURE: 51160 0 0 0 0 0 0 0 0 0 GPRESSURE: 51160 0 0 0 0 0 0 0 0 0 PRESSAVG: 51160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51160 CPU: 205.483, 0.00398588/step Wall: 205.483, 0.00398588/step, 0.000487163 hours remaining, 109.554688 MB of memory in use. ENERGY: 51160 374.7057 1159.6789 1838.4023 54.8746 -17.5780 -1184.0118 96.9093 0.0000 1265.0473 3588.0283 139.7280 2322.9809 3602.6274 142.0303 PRESSURE: 51200 0 0 0 0 0 0 0 0 0 GPRESSURE: 51200 0 0 0 0 0 0 0 0 0 PRESSAVG: 51200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51200 CPU: 205.641, 0.00395165/step Wall: 205.641, 0.00395165/step, 0.000439072 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51200 379.1687 1149.2080 1834.0923 59.5730 -17.3344 -1204.3377 103.5438 0.0000 1278.7258 3582.6396 141.2388 2303.9138 3599.8508 142.2635 PRESSURE: 51240 0 0 0 0 0 0 0 0 0 GPRESSURE: 51240 0 0 0 0 0 0 0 0 0 PRESSAVG: 51240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51240 CPU: 205.799, 0.00394968/step Wall: 205.799, 0.00394968/step, 0.000394968 hours remaining, 109.554688 MB of memory in use. ENERGY: 51240 359.4506 1129.2054 1845.3665 57.4330 -17.7421 -1179.3417 97.7199 0.0000 1296.1832 3588.2747 143.1670 2292.0915 3603.6395 141.8703 PRESSURE: 51280 0 0 0 0 0 0 0 0 0 GPRESSURE: 51280 0 0 0 0 0 0 0 0 0 PRESSAVG: 51280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51280 CPU: 205.958, 0.00395455/step Wall: 205.958, 0.00395455/step, 0.000351515 hours remaining, 109.554688 MB of memory in use. ENERGY: 51280 383.9552 1125.5789 1834.6218 50.5752 -17.6262 -1165.7370 99.0029 0.0000 1288.3417 3598.7126 142.3009 2310.3708 3615.0857 141.9878 PRESSURE: 51320 0 0 0 0 0 0 0 0 0 GPRESSURE: 51320 0 0 0 0 0 0 0 0 0 PRESSAVG: 51320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51320 CPU: 206.116, 0.00394877/step Wall: 206.116, 0.00394877/step, 0.000307127 hours remaining, 109.554688 MB of memory in use. ENERGY: 51320 381.7554 1119.4677 1847.2887 49.8039 -17.4725 -1192.2235 94.0006 0.0000 1312.6747 3595.2950 144.9886 2282.6203 3611.6699 142.7769 PRESSURE: 51360 0 0 0 0 0 0 0 0 0 GPRESSURE: 51360 0 0 0 0 0 0 0 0 0 PRESSAVG: 51360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51360 CPU: 206.274, 0.00394965/step Wall: 206.274, 0.00394965/step, 0.00026331 hours remaining, 109.554688 MB of memory in use. ENERGY: 51360 357.6782 1168.5584 1853.4434 54.7932 -17.2114 -1200.6269 101.0666 0.0000 1280.9081 3598.6096 141.4799 2317.7015 3613.1430 142.7844 PRESSURE: 51400 0 0 0 0 0 0 0 0 0 GPRESSURE: 51400 0 0 0 0 0 0 0 0 0 PRESSAVG: 51400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51400 0 0 0 0 0 0 0 0 0 TIMING: 51400 CPU: 206.433, 0.0039871/step Wall: 206.433, 0.0039871/step, 0.000221505 hours remaining, 109.554688 MB of memory in use. ENERGY: 51400 367.2833 1133.1010 1836.1909 59.9363 -17.4635 -1195.3859 99.9097 0.0000 1306.8699 3590.4418 144.3474 2283.5718 3608.1257 142.6812 PRESSURE: 51440 0 0 0 0 0 0 0 0 0 GPRESSURE: 51440 0 0 0 0 0 0 0 0 0 PRESSAVG: 51440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51440 0 0 0 0 0 0 0 0 0 TIMING: 51440 CPU: 206.591, 0.00395812/step Wall: 206.591, 0.00395812/step, 0.000175917 hours remaining, 109.554688 MB of memory in use. ENERGY: 51440 387.7095 1124.7699 1820.6544 53.8819 -17.2730 -1174.4446 104.4797 0.0000 1303.8598 3603.6376 144.0149 2299.7779 3619.7069 142.6239 PRESSURE: 51480 0 0 0 0 0 0 0 0 0 GPRESSURE: 51480 0 0 0 0 0 0 0 0 0 PRESSAVG: 51480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51480 0 0 0 0 0 0 0 0 0 TIMING: 51480 CPU: 206.75, 0.00395303/step Wall: 206.75, 0.00395303/step, 0.000131768 hours remaining, 109.554688 MB of memory in use. ENERGY: 51480 370.6112 1138.5020 1843.5157 53.6493 -16.6562 -1170.2781 104.6739 0.0000 1293.0551 3617.0729 142.8215 2324.0178 3632.8619 143.0696 PRESSURE: 51520 0 0 0 0 0 0 0 0 0 GPRESSURE: 51520 0 0 0 0 0 0 0 0 0 PRESSAVG: 51520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51520 0 0 0 0 0 0 0 0 0 TIMING: 51520 CPU: 206.908, 0.00395275/step Wall: 206.908, 0.00395275/step, 8.78388e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 51520 385.7264 1151.0530 1849.5329 55.2204 -17.6461 -1222.9312 94.1751 0.0000 1325.9122 3621.0427 146.4507 2295.1305 3635.4436 143.5115 PRESSURE: 51560 0 0 0 0 0 0 0 0 0 GPRESSURE: 51560 0 0 0 0 0 0 0 0 0 PRESSAVG: 51560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51560 0 0 0 0 0 0 0 0 0 TIMING: 51560 CPU: 207.066, 0.00395167/step Wall: 207.066, 0.00395167/step, 4.39075e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 51560 382.2568 1135.7600 1844.8822 64.0250 -17.4265 -1187.3764 100.4427 0.0000 1293.5878 3616.1517 142.8804 2322.5639 3631.7758 144.2806 PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 PRESSAVG: 51600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51600 0 0 0 0 0 0 0 0 0 TIMING: 51600 CPU: 207.223, 0.00394443/step Wall: 207.223, 0.00394443/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51600 383.6699 1139.8784 1849.3359 61.8478 -17.5412 -1211.9380 101.3021 0.0000 1304.1287 3610.6836 144.0446 2306.5549 3626.0290 142.4235 TCL: Setting parameter langevintemp to 145 TCL: Running for 600 steps PRESSURE: 51600 0 0 0 0 0 0 0 0 0 GPRESSURE: 51600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 51600 383.6699 1139.8784 1849.3359 61.8478 -17.5412 -1211.9380 101.3021 0.0000 1304.1088 3610.6638 144.0425 2306.5549 3625.6237 144.0425 PRESSURE: 51640 0 0 0 0 0 0 0 0 0 GPRESSURE: 51640 0 0 0 0 0 0 0 0 0 PRESSAVG: 51640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51640 CPU: 207.389, 0.00398685/step Wall: 207.389, 0.00398685/step, 0.000620177 hours remaining, 109.554688 MB of memory in use. ENERGY: 51640 377.1373 1135.9185 1850.8443 58.2390 -17.3116 -1163.2479 100.3183 0.0000 1277.5222 3619.4201 141.1059 2341.8979 3633.4884 143.1807 PRESSURE: 51680 0 0 0 0 0 0 0 0 0 GPRESSURE: 51680 0 0 0 0 0 0 0 0 0 PRESSAVG: 51680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51680 CPU: 207.547, 0.00395672/step Wall: 207.547, 0.00395672/step, 0.000571527 hours remaining, 109.554688 MB of memory in use. ENERGY: 51680 367.1335 1149.7013 1841.2071 62.8129 -17.8534 -1197.1503 97.5983 0.0000 1309.2725 3612.7220 144.6128 2303.4494 3628.1492 143.4814 PRESSURE: 51720 0 0 0 0 0 0 0 0 0 GPRESSURE: 51720 0 0 0 0 0 0 0 0 0 PRESSAVG: 51720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51720 CPU: 207.705, 0.003953/step Wall: 207.705, 0.003953/step, 0.000527066 hours remaining, 109.554688 MB of memory in use. ENERGY: 51720 379.8934 1131.3378 1849.3014 55.4875 -17.5146 -1153.7906 91.3627 0.0000 1286.7409 3622.8184 142.1241 2336.0775 3637.7429 144.1893 PRESSURE: 51760 0 0 0 0 0 0 0 0 0 GPRESSURE: 51760 0 0 0 0 0 0 0 0 0 PRESSAVG: 51760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51760 CPU: 207.863, 0.0039523/step Wall: 207.863, 0.0039523/step, 0.000483059 hours remaining, 109.554688 MB of memory in use. ENERGY: 51760 384.9769 1125.6788 1863.0440 55.6226 -17.3225 -1198.7839 97.9600 0.0000 1299.0058 3610.1818 143.4788 2311.1760 3626.1662 143.7008 PRESSURE: 51800 0 0 0 0 0 0 0 0 0 GPRESSURE: 51800 0 0 0 0 0 0 0 0 0 PRESSAVG: 51800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51800 CPU: 208.021, 0.0039531/step Wall: 208.021, 0.0039531/step, 0.000439233 hours remaining, 109.554688 MB of memory in use. ENERGY: 51800 377.1946 1128.3225 1847.6175 58.0831 -17.1707 -1187.6450 95.9703 0.0000 1310.9551 3613.3273 144.7986 2302.3722 3629.3103 142.1020 PRESSURE: 51840 0 0 0 0 0 0 0 0 0 GPRESSURE: 51840 0 0 0 0 0 0 0 0 0 PRESSAVG: 51840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51840 CPU: 208.179, 0.00395293/step Wall: 208.179, 0.00395293/step, 0.000395293 hours remaining, 109.554688 MB of memory in use. ENERGY: 51840 373.5375 1151.5112 1842.5194 55.5705 -17.2447 -1179.0642 92.4915 0.0000 1297.7199 3617.0411 143.3368 2319.3212 3633.4878 144.1174 PRESSURE: 51880 0 0 0 0 0 0 0 0 0 GPRESSURE: 51880 0 0 0 0 0 0 0 0 0 PRESSAVG: 51880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51880 CPU: 208.338, 0.00395758/step Wall: 208.338, 0.00395758/step, 0.000351784 hours remaining, 109.554688 MB of memory in use. ENERGY: 51880 358.8359 1135.5449 1841.8341 54.4553 -16.9954 -1147.2359 99.5345 0.0000 1293.1068 3619.0802 142.8272 2325.9734 3635.1769 144.1517 PRESSURE: 51920 0 0 0 0 0 0 0 0 0 GPRESSURE: 51920 0 0 0 0 0 0 0 0 0 PRESSAVG: 51920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51920 CPU: 208.497, 0.0039846/step Wall: 208.497, 0.0039846/step, 0.000309913 hours remaining, 109.554688 MB of memory in use. ENERGY: 51920 383.2574 1173.4208 1831.3812 56.8186 -17.0710 -1206.7690 108.0585 0.0000 1289.7523 3618.8488 142.4567 2329.0965 3634.1740 143.7648 PRESSURE: 51960 0 0 0 0 0 0 0 0 0 GPRESSURE: 51960 0 0 0 0 0 0 0 0 0 PRESSAVG: 51960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 51960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 51960 CPU: 208.655, 0.00395435/step Wall: 208.655, 0.00395435/step, 0.000263623 hours remaining, 109.554688 MB of memory in use. ENERGY: 51960 364.9715 1155.8907 1828.2877 57.3117 -16.2073 -1189.8166 106.3114 0.0000 1314.0769 3620.8261 145.1435 2306.7492 3636.7381 143.6748 PRESSURE: 52000 0 0 0 0 0 0 0 0 0 GPRESSURE: 52000 0 0 0 0 0 0 0 0 0 PRESSAVG: 52000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52000 0 0 0 0 0 0 0 0 0 TIMING: 52000 CPU: 208.813, 0.00395695/step Wall: 208.813, 0.00395695/step, 0.000219831 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52000 375.5598 1129.1649 1838.2084 57.5424 -16.5189 -1167.4120 95.8148 0.0000 1298.6149 3610.9744 143.4356 2312.3595 3626.8584 144.0086 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 52000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 52000 WRITING COORDINATES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 52000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 52040 0 0 0 0 0 0 0 0 0 GPRESSURE: 52040 0 0 0 0 0 0 0 0 0 PRESSAVG: 52040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52040 0 0 0 0 0 0 0 0 0 TIMING: 52040 CPU: 209.003, 0.00474617/step Wall: 209.003, 0.00474617/step, 0.000210941 hours remaining, 109.554688 MB of memory in use. ENERGY: 52040 381.7537 1148.3705 1840.3203 47.6951 -16.7832 -1207.0436 93.4468 0.0000 1319.3608 3607.1205 145.7271 2287.7597 3623.6689 143.3636 PRESSURE: 52080 0 0 0 0 0 0 0 0 0 GPRESSURE: 52080 0 0 0 0 0 0 0 0 0 PRESSAVG: 52080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52080 0 0 0 0 0 0 0 0 0 TIMING: 52080 CPU: 209.161, 0.00395142/step Wall: 209.161, 0.00395142/step, 0.000131714 hours remaining, 109.554688 MB of memory in use. ENERGY: 52080 392.5070 1165.8749 1837.1453 55.0685 -17.6598 -1182.2873 97.0005 0.0000 1267.6578 3615.3068 140.0163 2347.6491 3631.9501 142.8114 PRESSURE: 52120 0 0 0 0 0 0 0 0 0 GPRESSURE: 52120 0 0 0 0 0 0 0 0 0 PRESSAVG: 52120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52120 0 0 0 0 0 0 0 0 0 TIMING: 52120 CPU: 209.319, 0.00395145/step Wall: 209.319, 0.00395145/step, 8.781e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 52120 381.3900 1136.1631 1844.3108 53.9254 -16.7485 -1185.7265 101.0207 0.0000 1303.7686 3618.1037 144.0049 2314.3350 3634.1551 143.9281 PRESSURE: 52160 0 0 0 0 0 0 0 0 0 GPRESSURE: 52160 0 0 0 0 0 0 0 0 0 PRESSAVG: 52160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52160 0 0 0 0 0 0 0 0 0 TIMING: 52160 CPU: 209.479, 0.0039849/step Wall: 209.479, 0.0039849/step, 4.42767e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 52160 376.7171 1150.9130 1827.0550 53.5704 -16.6871 -1185.4405 103.3838 0.0000 1298.1347 3607.6466 143.3826 2309.5118 3622.4725 142.8725 PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 PRESSAVG: 52200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52200 0 0 0 0 0 0 0 0 0 TIMING: 52200 CPU: 209.637, 0.00394692/step Wall: 209.637, 0.00394692/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 52200 368.8351 1162.5854 1829.2251 56.4039 -17.5337 -1185.0935 98.4292 0.0000 1273.1800 3586.0314 140.6263 2312.8514 3600.9268 142.0636 TCL: Setting parameter langevintemp to 146 TCL: Running for 600 steps PRESSURE: 52200 0 0 0 0 0 0 0 0 0 GPRESSURE: 52200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 52200 368.8351 1162.5854 1829.2251 56.4039 -17.5337 -1185.0935 98.4292 0.0000 1273.1586 3586.0099 140.6239 2312.8514 3601.6984 140.6239 LDB: ============= START OF LOAD BALANCING ============== 212.089 LDB: ============== END OF LOAD BALANCING =============== 212.089 LDB: =============== DONE WITH MIGRATION ================ 212.089 PRESSURE: 52240 0 0 0 0 0 0 0 0 0 GPRESSURE: 52240 0 0 0 0 0 0 0 0 0 PRESSAVG: 52240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52240 CPU: 209.801, 0.0039601/step Wall: 209.801, 0.00396012/step, 0.000616019 hours remaining, 109.554688 MB of memory in use. ENERGY: 52240 366.3775 1159.0265 1812.8804 56.4784 -18.4171 -1177.0369 96.6775 0.0000 1298.3910 3594.3772 143.4109 2295.9862 3611.3990 142.6632 PRESSURE: 52280 0 0 0 0 0 0 0 0 0 GPRESSURE: 52280 0 0 0 0 0 0 0 0 0 PRESSAVG: 52280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52280 CPU: 209.959, 0.00395638/step Wall: 209.959, 0.00395638/step, 0.000571477 hours remaining, 109.554688 MB of memory in use. ENERGY: 52280 361.5441 1146.7811 1829.3524 52.3616 -17.2676 -1180.1010 101.9844 0.0000 1297.2469 3591.9020 143.2845 2294.6551 3608.2066 142.6983 LDB: ============= START OF LOAD BALANCING ============== 212.485 LDB: ============== END OF LOAD BALANCING =============== 212.485 LDB: =============== DONE WITH MIGRATION ================ 212.485 PRESSURE: 52320 0 0 0 0 0 0 0 0 0 GPRESSURE: 52320 0 0 0 0 0 0 0 0 0 PRESSAVG: 52320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52320 CPU: 210.117, 0.00396085/step Wall: 210.117, 0.00396085/step, 0.000528113 hours remaining, 109.554688 MB of memory in use. ENERGY: 52320 384.0271 1127.7697 1827.2547 55.3670 -17.0905 -1183.7564 106.8948 0.0000 1283.7770 3584.2434 141.7967 2300.4665 3599.9721 142.3657 PRESSURE: 52360 0 0 0 0 0 0 0 0 0 GPRESSURE: 52360 0 0 0 0 0 0 0 0 0 PRESSAVG: 52360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52360 CPU: 210.276, 0.00395465/step Wall: 210.276, 0.00395465/step, 0.000483347 hours remaining, 109.554688 MB of memory in use. ENERGY: 52360 364.4471 1165.9676 1823.2993 59.3585 -16.9680 -1178.5898 107.8758 0.0000 1251.2480 3576.6386 138.2038 2325.3906 3590.8917 141.7352 PRESSURE: 52400 0 0 0 0 0 0 0 0 0 GPRESSURE: 52400 0 0 0 0 0 0 0 0 0 PRESSAVG: 52400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52400 CPU: 210.435, 0.00398565/step Wall: 210.435, 0.00398565/step, 0.00044285 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52400 371.7628 1138.1856 1835.8029 56.9659 -16.7572 -1218.0349 102.6660 0.0000 1298.6878 3569.2789 143.4437 2270.5912 3585.9419 141.3309 PRESSURE: 52440 0 0 0 0 0 0 0 0 0 GPRESSURE: 52440 0 0 0 0 0 0 0 0 0 PRESSAVG: 52440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52440 CPU: 210.593, 0.00395823/step Wall: 210.593, 0.00395823/step, 0.000395823 hours remaining, 109.554688 MB of memory in use. ENERGY: 52440 357.7697 1160.0720 1842.2351 52.3290 -17.0419 -1197.2728 96.1391 0.0000 1280.0749 3574.3052 141.3878 2294.2302 3590.1516 141.3074 PRESSURE: 52480 0 0 0 0 0 0 0 0 0 GPRESSURE: 52480 0 0 0 0 0 0 0 0 0 PRESSAVG: 52480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52480 CPU: 210.751, 0.00395162/step Wall: 210.751, 0.00395162/step, 0.000351255 hours remaining, 109.554688 MB of memory in use. ENERGY: 52480 385.7152 1103.1256 1850.2159 60.0618 -17.3370 -1176.4571 92.4267 0.0000 1281.9624 3579.7135 141.5963 2297.7511 3596.8727 141.5708 PRESSURE: 52520 0 0 0 0 0 0 0 0 0 GPRESSURE: 52520 0 0 0 0 0 0 0 0 0 PRESSAVG: 52520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52520 CPU: 210.91, 0.00395048/step Wall: 210.91, 0.00395048/step, 0.000307259 hours remaining, 109.554688 MB of memory in use. ENERGY: 52520 360.4366 1152.8267 1845.4488 52.7929 -17.5313 -1184.8290 92.1891 0.0000 1276.3278 3577.6617 140.9740 2301.3338 3592.3016 142.0541 PRESSURE: 52560 0 0 0 0 0 0 0 0 0 GPRESSURE: 52560 0 0 0 0 0 0 0 0 0 PRESSAVG: 52560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52560 CPU: 211.067, 0.00394897/step Wall: 211.067, 0.00394897/step, 0.000263265 hours remaining, 109.554688 MB of memory in use. ENERGY: 52560 389.3984 1121.5511 1832.8949 52.8445 -17.0420 -1180.2125 96.5921 0.0000 1287.2159 3583.2425 142.1766 2296.0266 3599.2789 142.3124 PRESSURE: 52600 0 0 0 0 0 0 0 0 0 GPRESSURE: 52600 0 0 0 0 0 0 0 0 0 PRESSAVG: 52600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52600 0 0 0 0 0 0 0 0 0 TIMING: 52600 CPU: 211.226, 0.00395113/step Wall: 211.226, 0.00395113/step, 0.000219507 hours remaining, 109.554688 MB of memory in use. ENERGY: 52600 374.9912 1136.7518 1839.0791 53.4319 -18.2663 -1167.1741 95.2025 0.0000 1256.2497 3570.2658 138.7563 2314.0161 3584.9293 141.8645 PRESSURE: 52640 0 0 0 0 0 0 0 0 0 GPRESSURE: 52640 0 0 0 0 0 0 0 0 0 PRESSAVG: 52640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52640 0 0 0 0 0 0 0 0 0 TIMING: 52640 CPU: 211.385, 0.0039893/step Wall: 211.385, 0.0039893/step, 0.000177302 hours remaining, 109.554688 MB of memory in use. ENERGY: 52640 376.9893 1115.3885 1828.7649 60.2664 -17.6730 -1166.3869 101.6396 0.0000 1280.5428 3579.5315 141.4395 2298.9887 3594.1786 141.0701 PRESSURE: 52680 0 0 0 0 0 0 0 0 0 GPRESSURE: 52680 0 0 0 0 0 0 0 0 0 PRESSAVG: 52680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52680 0 0 0 0 0 0 0 0 0 TIMING: 52680 CPU: 211.543, 0.0039526/step Wall: 211.543, 0.0039526/step, 0.000131753 hours remaining, 109.554688 MB of memory in use. ENERGY: 52680 384.2286 1122.6566 1848.8269 59.7151 -17.4946 -1207.4211 111.5411 0.0000 1281.3805 3583.4330 141.5320 2302.0525 3598.9364 141.6082 PRESSURE: 52720 0 0 0 0 0 0 0 0 0 GPRESSURE: 52720 0 0 0 0 0 0 0 0 0 PRESSAVG: 52720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52720 0 0 0 0 0 0 0 0 0 TIMING: 52720 CPU: 211.701, 0.00395157/step Wall: 211.701, 0.00395157/step, 8.78127e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 52720 373.9605 1123.3048 1836.4818 56.7268 -17.4921 -1183.5320 108.0337 0.0000 1295.0416 3592.5249 143.0410 2297.4834 3608.7301 142.1112 PRESSURE: 52760 0 0 0 0 0 0 0 0 0 GPRESSURE: 52760 0 0 0 0 0 0 0 0 0 PRESSAVG: 52760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52760 0 0 0 0 0 0 0 0 0 TIMING: 52760 CPU: 211.859, 0.00394973/step Wall: 211.859, 0.00394973/step, 4.38858e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 52760 371.0664 1142.1420 1834.3066 50.8135 -17.9079 -1178.0335 99.0037 0.0000 1303.0163 3604.4070 143.9218 2301.3907 3619.1866 142.9612 PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 PRESSAVG: 52800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52800 0 0 0 0 0 0 0 0 0 TIMING: 52800 CPU: 212.017, 0.00394512/step Wall: 212.017, 0.00394512/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52800 382.5169 1145.8474 1837.8506 53.3004 -17.7472 -1172.7044 99.6908 0.0000 1268.7413 3597.4959 140.1360 2328.7546 3611.9650 142.8416 TCL: Setting parameter langevintemp to 147 TCL: Running for 600 steps PRESSURE: 52800 0 0 0 0 0 0 0 0 0 GPRESSURE: 52800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 52800 382.5169 1145.8474 1837.8506 53.3004 -17.7472 -1172.7044 99.6908 0.0000 1268.7205 3597.4751 140.1337 2328.7546 3611.6953 140.1337 PRESSURE: 52840 0 0 0 0 0 0 0 0 0 GPRESSURE: 52840 0 0 0 0 0 0 0 0 0 PRESSAVG: 52840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52840 CPU: 212.181, 0.0039485/step Wall: 212.181, 0.0039485/step, 0.000614211 hours remaining, 109.554688 MB of memory in use. ENERGY: 52840 369.2966 1135.8696 1847.2079 57.0915 -17.6940 -1192.3686 103.9092 0.0000 1298.8907 3602.2031 143.4661 2303.3124 3618.3314 142.9407 PRESSURE: 52880 0 0 0 0 0 0 0 0 0 GPRESSURE: 52880 0 0 0 0 0 0 0 0 0 PRESSAVG: 52880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52880 CPU: 212.339, 0.00394863/step Wall: 212.339, 0.00394863/step, 0.000570358 hours remaining, 109.554688 MB of memory in use. ENERGY: 52880 384.2199 1134.5412 1829.9432 56.7135 -17.4017 -1190.4190 113.5840 0.0000 1281.8093 3592.9903 141.5794 2311.1810 3606.6585 142.7840 PRESSURE: 52920 0 0 0 0 0 0 0 0 0 GPRESSURE: 52920 0 0 0 0 0 0 0 0 0 PRESSAVG: 52920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52920 CPU: 212.498, 0.0039824/step Wall: 212.498, 0.0039824/step, 0.000530987 hours remaining, 109.554688 MB of memory in use. ENERGY: 52920 373.5815 1115.5193 1844.0613 59.4193 -17.5811 -1173.5633 109.4651 0.0000 1293.3560 3604.2582 142.8548 2310.9022 3618.8877 142.5193 PRESSURE: 52960 0 0 0 0 0 0 0 0 0 GPRESSURE: 52960 0 0 0 0 0 0 0 0 0 PRESSAVG: 52960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 52960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 52960 CPU: 212.656, 0.00395415/step Wall: 212.656, 0.00395415/step, 0.000483285 hours remaining, 109.554688 MB of memory in use. ENERGY: 52960 352.4434 1149.4119 1829.2429 51.7395 -16.6625 -1178.6904 105.5946 0.0000 1319.9918 3613.0714 145.7968 2293.0795 3628.6293 143.6934 PRESSURE: 53000 0 0 0 0 0 0 0 0 0 GPRESSURE: 53000 0 0 0 0 0 0 0 0 0 PRESSAVG: 53000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53000 CPU: 212.814, 0.00395575/step Wall: 212.814, 0.00395575/step, 0.000439528 hours remaining, 109.554688 MB of memory in use. ENERGY: 53000 394.5143 1117.5440 1836.8061 54.6996 -17.3440 -1180.9936 109.3094 0.0000 1308.2947 3622.8305 144.5048 2314.5358 3637.4353 144.0323 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 53000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 53000 WRITING COORDINATES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 53000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 53040 0 0 0 0 0 0 0 0 0 GPRESSURE: 53040 0 0 0 0 0 0 0 0 0 PRESSAVG: 53040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53040 CPU: 213.051, 0.00591372/step Wall: 213.051, 0.00591372/step, 0.000591372 hours remaining, 109.554688 MB of memory in use. ENERGY: 53040 380.1068 1152.5088 1840.4235 57.5436 -16.8886 -1207.5966 109.3006 0.0000 1308.7424 3624.1405 144.5542 2315.3982 3638.3092 143.3117 PRESSURE: 53080 0 0 0 0 0 0 0 0 0 GPRESSURE: 53080 0 0 0 0 0 0 0 0 0 PRESSAVG: 53080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53080 CPU: 213.209, 0.00395123/step Wall: 213.209, 0.00395123/step, 0.00035122 hours remaining, 109.554688 MB of memory in use. ENERGY: 53080 385.2195 1121.6311 1839.8840 65.0004 -16.7551 -1172.7037 101.2285 0.0000 1304.9008 3628.4054 144.1299 2323.5046 3643.9855 144.6176 PRESSURE: 53120 0 0 0 0 0 0 0 0 0 GPRESSURE: 53120 0 0 0 0 0 0 0 0 0 PRESSAVG: 53120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53120 CPU: 213.368, 0.00397782/step Wall: 213.368, 0.00397782/step, 0.000309386 hours remaining, 109.554688 MB of memory in use. ENERGY: 53120 379.4358 1140.6144 1821.8973 53.8530 -17.0432 -1193.5454 102.6353 0.0000 1334.4940 3622.3411 147.3986 2287.8471 3640.1397 144.9503 PRESSURE: 53160 0 0 0 0 0 0 0 0 0 GPRESSURE: 53160 0 0 0 0 0 0 0 0 0 PRESSAVG: 53160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53160 CPU: 213.527, 0.00397125/step Wall: 213.527, 0.00397125/step, 0.00026475 hours remaining, 109.554688 MB of memory in use. ENERGY: 53160 383.6131 1151.9305 1832.1585 54.4284 -17.4598 -1170.9045 109.4847 0.0000 1282.1255 3625.3763 141.6143 2343.2508 3639.8976 144.0684 PRESSURE: 53200 0 0 0 0 0 0 0 0 0 GPRESSURE: 53200 0 0 0 0 0 0 0 0 0 PRESSAVG: 53200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53200 0 0 0 0 0 0 0 0 0 TIMING: 53200 CPU: 213.685, 0.0039534/step Wall: 213.685, 0.0039534/step, 0.000219633 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53200 379.5299 1176.5454 1820.8732 52.7343 -17.1761 -1199.8596 106.9154 0.0000 1304.3837 3623.9462 144.0728 2319.5626 3639.4973 143.9008 PRESSURE: 53240 0 0 0 0 0 0 0 0 0 GPRESSURE: 53240 0 0 0 0 0 0 0 0 0 PRESSAVG: 53240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53240 0 0 0 0 0 0 0 0 0 TIMING: 53240 CPU: 213.843, 0.00395275/step Wall: 213.843, 0.00395275/step, 0.000175678 hours remaining, 109.554688 MB of memory in use. ENERGY: 53240 362.4015 1137.3059 1840.0184 58.8500 -16.5712 -1161.3601 112.5980 0.0000 1291.8344 3625.0768 142.6867 2333.2424 3640.5336 143.6340 PRESSURE: 53280 0 0 0 0 0 0 0 0 0 GPRESSURE: 53280 0 0 0 0 0 0 0 0 0 PRESSAVG: 53280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53280 0 0 0 0 0 0 0 0 0 TIMING: 53280 CPU: 214.001, 0.00395398/step Wall: 214.001, 0.00395398/step, 0.000131799 hours remaining, 109.554688 MB of memory in use. ENERGY: 53280 386.0930 1155.2351 1837.8734 54.5145 -16.1537 -1201.7150 106.7358 0.0000 1305.2341 3627.8172 144.1667 2322.5831 3642.4317 144.1571 PRESSURE: 53320 0 0 0 0 0 0 0 0 0 GPRESSURE: 53320 0 0 0 0 0 0 0 0 0 PRESSAVG: 53320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53320 0 0 0 0 0 0 0 0 0 TIMING: 53320 CPU: 214.159, 0.00394998/step Wall: 214.159, 0.00394998/step, 8.77772e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 53320 376.8258 1144.4055 1842.2635 55.1991 -16.1485 -1161.8230 101.6566 0.0000 1292.9613 3635.3405 142.8112 2342.3792 3650.3023 144.2845 PRESSURE: 53360 0 0 0 0 0 0 0 0 0 GPRESSURE: 53360 0 0 0 0 0 0 0 0 0 PRESSAVG: 53360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53360 0 0 0 0 0 0 0 0 0 TIMING: 53360 CPU: 214.317, 0.00395087/step Wall: 214.317, 0.00395087/step, 4.38986e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 53360 369.3596 1134.9305 1842.3717 55.1143 -16.5712 -1177.3002 102.6747 0.0000 1330.5231 3641.1027 146.9600 2310.5796 3658.0695 145.0624 PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 PRESSAVG: 53400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53400 0 0 0 0 0 0 0 0 0 TIMING: 53400 CPU: 214.477, 0.00398103/step Wall: 214.477, 0.00398103/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 53400 393.2452 1146.9219 1842.8880 57.1599 -16.0208 -1199.2701 110.9143 0.0000 1305.1024 3640.9409 144.1522 2335.8384 3656.2368 145.2765 TCL: Setting parameter langevintemp to 148 TCL: Running for 600 steps PRESSURE: 53400 0 0 0 0 0 0 0 0 0 GPRESSURE: 53400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 53400 393.2452 1146.9219 1842.8880 57.1599 -16.0208 -1199.2701 110.9143 0.0000 1305.0815 3640.9199 144.1499 2335.8384 3656.5444 144.1499 PRESSURE: 53440 0 0 0 0 0 0 0 0 0 GPRESSURE: 53440 0 0 0 0 0 0 0 0 0 PRESSAVG: 53440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53440 CPU: 214.64, 0.0039519/step Wall: 214.64, 0.0039519/step, 0.00061474 hours remaining, 109.554688 MB of memory in use. ENERGY: 53440 359.7500 1114.4036 1855.2063 62.2001 -15.8790 -1160.9566 114.7842 0.0000 1313.5743 3643.0829 145.0879 2329.5086 3659.1375 144.5583 PRESSURE: 53480 0 0 0 0 0 0 0 0 0 GPRESSURE: 53480 0 0 0 0 0 0 0 0 0 PRESSAVG: 53480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53480 CPU: 214.798, 0.0039533/step Wall: 214.798, 0.0039533/step, 0.000571032 hours remaining, 109.554688 MB of memory in use. ENERGY: 53480 368.9520 1159.7664 1847.5127 55.6336 -16.5558 -1188.8443 108.1484 0.0000 1312.9330 3647.5459 145.0171 2334.6129 3662.8159 145.0017 PRESSURE: 53520 0 0 0 0 0 0 0 0 0 GPRESSURE: 53520 0 0 0 0 0 0 0 0 0 PRESSAVG: 53520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53520 CPU: 214.956, 0.00395077/step Wall: 214.956, 0.00395077/step, 0.00052677 hours remaining, 109.554688 MB of memory in use. ENERGY: 53520 387.3770 1150.8606 1842.3654 54.1270 -16.4469 -1182.3488 102.1869 0.0000 1309.8967 3648.0179 144.6817 2338.1212 3664.4735 145.6514 PRESSURE: 53560 0 0 0 0 0 0 0 0 0 GPRESSURE: 53560 0 0 0 0 0 0 0 0 0 PRESSAVG: 53560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53560 CPU: 215.114, 0.00395053/step Wall: 215.114, 0.00395053/step, 0.000482843 hours remaining, 109.554688 MB of memory in use. ENERGY: 53560 380.3870 1134.0363 1848.8495 54.2570 -16.0932 -1178.8588 103.3261 0.0000 1331.2404 3657.1444 147.0392 2325.9040 3673.7448 145.9998 PRESSURE: 53600 0 0 0 0 0 0 0 0 0 GPRESSURE: 53600 0 0 0 0 0 0 0 0 0 PRESSAVG: 53600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53600 CPU: 215.272, 0.00395042/step Wall: 215.272, 0.00395042/step, 0.000438936 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 53600 379.9448 1151.0663 1833.5988 55.8683 -16.0350 -1187.2436 112.4781 0.0000 1320.5649 3650.2426 145.8601 2329.6777 3666.0816 146.3541 PRESSURE: 53640 0 0 0 0 0 0 0 0 0 GPRESSURE: 53640 0 0 0 0 0 0 0 0 0 PRESSAVG: 53640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53640 CPU: 215.433, 0.0040218/step Wall: 215.433, 0.0040218/step, 0.00040218 hours remaining, 109.554688 MB of memory in use. ENERGY: 53640 372.6832 1143.9191 1848.2208 64.2284 -16.7240 -1177.7472 109.7445 0.0000 1313.9819 3658.3067 145.1330 2344.3249 3674.7478 144.8711 PRESSURE: 53680 0 0 0 0 0 0 0 0 0 GPRESSURE: 53680 0 0 0 0 0 0 0 0 0 PRESSAVG: 53680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53680 CPU: 215.591, 0.00395327/step Wall: 215.591, 0.00395327/step, 0.000351402 hours remaining, 109.554688 MB of memory in use. ENERGY: 53680 376.3683 1147.7056 1848.9388 60.7604 -17.2778 -1163.7743 106.6828 0.0000 1296.8325 3656.2363 143.2388 2359.4038 3670.8925 145.8019 PRESSURE: 53720 0 0 0 0 0 0 0 0 0 GPRESSURE: 53720 0 0 0 0 0 0 0 0 0 PRESSAVG: 53720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53720 CPU: 215.75, 0.00395058/step Wall: 215.75, 0.00395058/step, 0.000307267 hours remaining, 109.554688 MB of memory in use. ENERGY: 53720 370.6152 1155.8163 1831.3351 58.0338 -16.6774 -1162.6311 107.3893 0.0000 1307.2754 3651.1566 144.3922 2343.8812 3666.7325 145.5727 PRESSURE: 53760 0 0 0 0 0 0 0 0 0 GPRESSURE: 53760 0 0 0 0 0 0 0 0 0 PRESSAVG: 53760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 53760 CPU: 215.908, 0.00395412/step Wall: 215.908, 0.0039541/step, 0.000263607 hours remaining, 109.554688 MB of memory in use. ENERGY: 53760 367.2514 1149.9872 1838.3443 60.0258 -16.8497 -1177.4913 104.1931 0.0000 1323.3685 3648.8293 146.1697 2325.4608 3665.2262 145.4818 PRESSURE: 53800 0 0 0 0 0 0 0 0 0 GPRESSURE: 53800 0 0 0 0 0 0 0 0 0 PRESSAVG: 53800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53800 0 0 0 0 0 0 0 0 0 TIMING: 53800 CPU: 216.066, 0.00394985/step Wall: 216.066, 0.00394987/step, 0.000219437 hours remaining, 109.554688 MB of memory in use. ENERGY: 53800 372.5931 1164.9315 1831.3690 59.7501 -16.3836 -1176.6936 99.3381 0.0000 1300.8959 3635.8005 143.6876 2334.9047 3650.5955 146.0896 PRESSURE: 53840 0 0 0 0 0 0 0 0 0 GPRESSURE: 53840 0 0 0 0 0 0 0 0 0 PRESSAVG: 53840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53840 0 0 0 0 0 0 0 0 0 TIMING: 53840 CPU: 216.224, 0.0039522/step Wall: 216.224, 0.0039522/step, 0.000175653 hours remaining, 109.554688 MB of memory in use. ENERGY: 53840 384.9547 1157.0092 1825.1872 62.0879 -17.7472 -1176.5388 100.3320 0.0000 1301.2979 3636.5829 143.7320 2335.2850 3652.6587 145.0649 PRESSURE: 53880 0 0 0 0 0 0 0 0 0 GPRESSURE: 53880 0 0 0 0 0 0 0 0 0 PRESSAVG: 53880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53880 0 0 0 0 0 0 0 0 0 TIMING: 53880 CPU: 216.382, 0.0039661/step Wall: 216.382, 0.0039661/step, 0.000132203 hours remaining, 109.554688 MB of memory in use. ENERGY: 53880 377.2570 1151.7381 1829.4094 55.2129 -17.0104 -1168.9997 97.7906 0.0000 1307.1034 3632.5012 144.3732 2325.3979 3648.4535 145.0243 PRESSURE: 53920 0 0 0 0 0 0 0 0 0 GPRESSURE: 53920 0 0 0 0 0 0 0 0 0 PRESSAVG: 53920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53920 0 0 0 0 0 0 0 0 0 TIMING: 53920 CPU: 216.541, 0.00397208/step Wall: 216.541, 0.00397208/step, 8.82684e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 53920 380.3564 1152.0026 1833.5990 55.1752 -16.4040 -1201.6460 96.6777 0.0000 1327.2902 3627.0513 146.6029 2299.7610 3644.3475 144.8296 PRESSURE: 53960 0 0 0 0 0 0 0 0 0 GPRESSURE: 53960 0 0 0 0 0 0 0 0 0 PRESSAVG: 53960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 53960 0 0 0 0 0 0 0 0 0 TIMING: 53960 CPU: 216.699, 0.00395373/step Wall: 216.699, 0.00395373/step, 4.39303e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 53960 378.7094 1167.7893 1837.9012 64.7348 -16.6801 -1187.3161 96.0691 0.0000 1287.3485 3628.5562 142.1912 2341.2076 3643.7994 143.8734 PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 PRESSAVG: 54000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54000 0 0 0 0 0 0 0 0 0 TIMING: 54000 CPU: 216.857, 0.00395125/step Wall: 216.857, 0.00395125/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 381.5479 1147.8096 1843.8910 57.3557 -15.3938 -1183.9592 99.8803 0.0000 1298.9605 3630.0919 143.4738 2331.1314 3646.6427 143.8458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 54000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 54000 WRITING COORDINATES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 54000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 149 TCL: Running for 600 steps PRESSURE: 54000 0 0 0 0 0 0 0 0 0 GPRESSURE: 54000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54000 381.5479 1147.8096 1843.8910 57.3557 -15.3938 -1183.9592 99.8803 0.0000 1298.9387 3630.0701 143.4714 2331.1314 3646.0949 143.4714 PRESSURE: 54040 0 0 0 0 0 0 0 0 0 GPRESSURE: 54040 0 0 0 0 0 0 0 0 0 PRESSAVG: 54040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54040 CPU: 217.058, 0.00395622/step Wall: 217.058, 0.00395622/step, 0.000615412 hours remaining, 109.554688 MB of memory in use. ENERGY: 54040 364.5966 1147.8184 1829.0720 54.3108 -16.5044 -1175.9471 96.7606 0.0000 1328.7621 3628.8689 146.7655 2300.1068 3647.2357 144.7329 PRESSURE: 54080 0 0 0 0 0 0 0 0 0 GPRESSURE: 54080 0 0 0 0 0 0 0 0 0 PRESSAVG: 54080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54080 CPU: 217.216, 0.00395027/step Wall: 217.216, 0.00395027/step, 0.000570595 hours remaining, 109.554688 MB of memory in use. ENERGY: 54080 387.8361 1159.4201 1847.0676 54.2241 -16.8995 -1182.6812 93.2801 0.0000 1298.1543 3640.4017 143.3848 2342.2473 3655.6969 144.9262 PRESSURE: 54120 0 0 0 0 0 0 0 0 0 GPRESSURE: 54120 0 0 0 0 0 0 0 0 0 PRESSAVG: 54120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54120 CPU: 217.374, 0.00395058/step Wall: 217.374, 0.00395055/step, 0.000526741 hours remaining, 109.554688 MB of memory in use. ENERGY: 54120 380.8789 1164.1249 1830.3718 59.0338 -17.0812 -1182.9575 99.8649 0.0000 1316.9362 3651.1718 145.4593 2334.2357 3666.5044 145.1201 PRESSURE: 54160 0 0 0 0 0 0 0 0 0 GPRESSURE: 54160 0 0 0 0 0 0 0 0 0 PRESSAVG: 54160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54160 CPU: 217.533, 0.0039832/step Wall: 217.533, 0.00398322/step, 0.000486838 hours remaining, 109.554688 MB of memory in use. ENERGY: 54160 382.2911 1174.1731 1833.6508 54.4114 -16.9296 -1200.3431 107.1368 0.0000 1318.3974 3652.7880 145.6207 2334.3906 3668.8687 145.9809 PRESSURE: 54200 0 0 0 0 0 0 0 0 0 GPRESSURE: 54200 0 0 0 0 0 0 0 0 0 PRESSAVG: 54200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54200 CPU: 217.691, 0.003952/step Wall: 217.691, 0.003952/step, 0.000439111 hours remaining, 109.554688 MB of memory in use. ENERGY: 54200 378.3032 1154.0734 1840.0127 59.7615 -17.1191 -1184.3025 109.6128 0.0000 1313.5580 3653.9000 145.0861 2340.3420 3669.7439 145.9771 PRESSURE: 54240 0 0 0 0 0 0 0 0 0 GPRESSURE: 54240 0 0 0 0 0 0 0 0 0 PRESSAVG: 54240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54240 CPU: 217.849, 0.00395085/step Wall: 217.849, 0.00395085/step, 0.000395085 hours remaining, 109.554688 MB of memory in use. ENERGY: 54240 385.9856 1159.9717 1840.5778 58.0667 -16.7397 -1206.8530 100.7996 0.0000 1333.3530 3655.1618 147.2726 2321.8087 3671.5652 146.0852 PRESSURE: 54280 0 0 0 0 0 0 0 0 0 GPRESSURE: 54280 0 0 0 0 0 0 0 0 0 PRESSAVG: 54280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54280 CPU: 218.008, 0.00395508/step Wall: 218.008, 0.00395508/step, 0.000351562 hours remaining, 109.554688 MB of memory in use. ENERGY: 54280 365.3963 1169.9837 1840.5025 58.8948 -17.4396 -1190.8089 95.8264 0.0000 1331.9955 3654.3506 147.1226 2322.3552 3669.8838 146.3616 PRESSURE: 54320 0 0 0 0 0 0 0 0 0 GPRESSURE: 54320 0 0 0 0 0 0 0 0 0 PRESSAVG: 54320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54320 CPU: 218.166, 0.00395012/step Wall: 218.166, 0.00395012/step, 0.000307232 hours remaining, 109.554688 MB of memory in use. ENERGY: 54320 377.4182 1135.1564 1845.9591 56.2699 -16.9374 -1200.7382 99.6237 0.0000 1350.9016 3647.6531 149.2108 2296.7515 3665.7030 146.3409 PRESSURE: 54360 0 0 0 0 0 0 0 0 0 GPRESSURE: 54360 0 0 0 0 0 0 0 0 0 PRESSAVG: 54360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54360 CPU: 218.324, 0.0039542/step Wall: 218.324, 0.0039542/step, 0.000263613 hours remaining, 109.554688 MB of memory in use. ENERGY: 54360 387.8967 1146.2374 1841.1846 60.8873 -16.8998 -1182.9124 96.6988 0.0000 1331.7608 3664.8534 147.0967 2333.0925 3681.2538 145.7268 PRESSURE: 54400 0 0 0 0 0 0 0 0 0 GPRESSURE: 54400 0 0 0 0 0 0 0 0 0 PRESSAVG: 54400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54400 0 0 0 0 0 0 0 0 0 TIMING: 54400 CPU: 218.483, 0.0039901/step Wall: 218.483, 0.0039901/step, 0.000221672 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54400 392.7700 1180.7348 1841.5404 59.3009 -15.6197 -1205.8442 101.4440 0.0000 1309.6982 3664.0245 144.6598 2354.3263 3679.1788 145.8052 PRESSURE: 54440 0 0 0 0 0 0 0 0 0 GPRESSURE: 54440 0 0 0 0 0 0 0 0 0 PRESSAVG: 54440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54440 0 0 0 0 0 0 0 0 0 TIMING: 54440 CPU: 218.642, 0.00395617/step Wall: 218.642, 0.00395617/step, 0.00017583 hours remaining, 109.554688 MB of memory in use. ENERGY: 54440 382.5118 1173.9363 1847.1541 55.1351 -16.2196 -1197.4562 104.7187 0.0000 1316.5506 3666.3308 145.4167 2349.7802 3682.0166 147.2189 PRESSURE: 54480 0 0 0 0 0 0 0 0 0 GPRESSURE: 54480 0 0 0 0 0 0 0 0 0 PRESSAVG: 54480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54480 0 0 0 0 0 0 0 0 0 TIMING: 54480 CPU: 218.8, 0.00395173/step Wall: 218.8, 0.00395173/step, 0.000131724 hours remaining, 109.554688 MB of memory in use. ENERGY: 54480 377.9133 1132.1862 1847.8873 63.6646 -16.9303 -1178.7833 105.9216 0.0000 1339.6865 3671.5459 147.9721 2331.8595 3688.8014 146.4295 PRESSURE: 54520 0 0 0 0 0 0 0 0 0 GPRESSURE: 54520 0 0 0 0 0 0 0 0 0 PRESSAVG: 54520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54520 0 0 0 0 0 0 0 0 0 TIMING: 54520 CPU: 218.958, 0.00395095/step Wall: 218.958, 0.00395095/step, 8.77988e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 54520 407.3327 1144.2790 1856.4244 52.6447 -16.2936 -1194.5019 105.9749 0.0000 1312.0245 3667.8848 144.9168 2355.8603 3682.8242 146.0006 PRESSURE: 54560 0 0 0 0 0 0 0 0 0 GPRESSURE: 54560 0 0 0 0 0 0 0 0 0 PRESSAVG: 54560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54560 0 0 0 0 0 0 0 0 0 TIMING: 54560 CPU: 219.116, 0.00395188/step Wall: 219.116, 0.00395188/step, 4.39097e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 54560 385.9437 1178.5411 1844.6600 56.6099 -16.3547 -1194.1214 100.8622 0.0000 1320.9684 3677.1092 145.9046 2356.1408 3693.4349 146.3271 PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 PRESSAVG: 54600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54600 0 0 0 0 0 0 0 0 0 TIMING: 54600 CPU: 219.274, 0.00394492/step Wall: 219.274, 0.00394492/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 54600 366.9143 1171.0503 1851.6528 56.2118 -16.4753 -1180.2635 94.9428 0.0000 1315.6922 3659.7253 145.3219 2344.0330 3674.6864 146.5098 TCL: Setting parameter langevintemp to 150 TCL: Running for 600 steps PRESSURE: 54600 0 0 0 0 0 0 0 0 0 GPRESSURE: 54600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 54600 366.9143 1171.0503 1851.6528 56.2118 -16.4753 -1180.2635 94.9428 0.0000 1315.6716 3659.7047 145.3196 2344.0331 3675.1550 145.3196 PRESSURE: 54640 0 0 0 0 0 0 0 0 0 GPRESSURE: 54640 0 0 0 0 0 0 0 0 0 PRESSAVG: 54640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54640 CPU: 219.439, 0.00398222/step Wall: 219.439, 0.00398222/step, 0.000619457 hours remaining, 109.554688 MB of memory in use. ENERGY: 54640 353.2955 1179.9695 1840.5982 58.7791 -17.0061 -1167.7249 93.7483 0.0000 1329.2771 3670.9367 146.8224 2341.6596 3686.3319 147.3906 PRESSURE: 54680 0 0 0 0 0 0 0 0 0 GPRESSURE: 54680 0 0 0 0 0 0 0 0 0 PRESSAVG: 54680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54680 CPU: 219.597, 0.00395347/step Wall: 219.597, 0.00395347/step, 0.000571057 hours remaining, 109.554688 MB of memory in use. ENERGY: 54680 394.1052 1144.8261 1833.2835 58.8967 -17.1190 -1175.5109 96.4533 0.0000 1334.4032 3669.3381 147.3886 2334.9349 3685.8750 146.4331 PRESSURE: 54720 0 0 0 0 0 0 0 0 0 GPRESSURE: 54720 0 0 0 0 0 0 0 0 0 PRESSAVG: 54720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54720 CPU: 219.755, 0.0039494/step Wall: 219.755, 0.0039494/step, 0.000526587 hours remaining, 109.554688 MB of memory in use. ENERGY: 54720 387.3426 1169.3481 1838.2113 58.1134 -15.1979 -1192.6681 103.0234 0.0000 1321.8988 3670.0717 146.0074 2348.1730 3687.1781 147.3012 PRESSURE: 54760 0 0 0 0 0 0 0 0 0 GPRESSURE: 54760 0 0 0 0 0 0 0 0 0 PRESSAVG: 54760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54760 CPU: 219.913, 0.00395117/step Wall: 219.913, 0.00395117/step, 0.000482921 hours remaining, 109.554688 MB of memory in use. ENERGY: 54760 385.0954 1169.9779 1830.9837 59.6261 -15.9699 -1177.5464 99.1784 0.0000 1324.1516 3675.4968 146.2562 2351.3452 3691.5045 146.3338 PRESSURE: 54800 0 0 0 0 0 0 0 0 0 GPRESSURE: 54800 0 0 0 0 0 0 0 0 0 PRESSAVG: 54800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54800 CPU: 220.071, 0.00395305/step Wall: 220.071, 0.00395305/step, 0.000439227 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 54800 393.6793 1155.1782 1832.1007 59.5865 -17.0800 -1186.4253 99.9250 0.0000 1332.0038 3668.9682 147.1235 2336.9644 3684.2632 146.5159 PRESSURE: 54840 0 0 0 0 0 0 0 0 0 GPRESSURE: 54840 0 0 0 0 0 0 0 0 0 PRESSAVG: 54840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54840 CPU: 220.229, 0.00395255/step Wall: 220.229, 0.00395255/step, 0.000395255 hours remaining, 109.554688 MB of memory in use. ENERGY: 54840 381.9434 1172.9915 1846.9303 57.8644 -16.2345 -1182.3624 100.6571 0.0000 1315.0238 3676.8136 145.2480 2361.7898 3693.2970 146.2367 PRESSURE: 54880 0 0 0 0 0 0 0 0 0 GPRESSURE: 54880 0 0 0 0 0 0 0 0 0 PRESSAVG: 54880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54880 CPU: 220.387, 0.0039554/step Wall: 220.387, 0.0039554/step, 0.000351591 hours remaining, 109.554688 MB of memory in use. ENERGY: 54880 397.8062 1181.3724 1828.7973 57.6674 -16.6409 -1158.7318 102.1431 0.0000 1291.5765 3683.9901 142.6582 2392.4137 3698.2237 146.9420 PRESSURE: 54920 0 0 0 0 0 0 0 0 0 GPRESSURE: 54920 0 0 0 0 0 0 0 0 0 PRESSAVG: 54920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54920 CPU: 220.547, 0.00398642/step Wall: 220.547, 0.00398642/step, 0.000310055 hours remaining, 109.554688 MB of memory in use. ENERGY: 54920 388.4405 1192.2372 1844.4666 52.5121 -16.1464 -1200.4021 101.8098 0.0000 1318.5585 3681.4761 145.6385 2362.9176 3698.6950 146.9335 PRESSURE: 54960 0 0 0 0 0 0 0 0 0 GPRESSURE: 54960 0 0 0 0 0 0 0 0 0 PRESSAVG: 54960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 54960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 54960 CPU: 220.705, 0.00395315/step Wall: 220.705, 0.00395315/step, 0.000263544 hours remaining, 109.554688 MB of memory in use. ENERGY: 54960 388.9017 1161.8144 1821.2085 61.5389 -16.3233 -1172.4822 100.2296 0.0000 1328.4960 3673.3836 146.7361 2344.8876 3689.3556 146.7017 PRESSURE: 55000 0 0 0 0 0 0 0 0 0 GPRESSURE: 55000 0 0 0 0 0 0 0 0 0 PRESSAVG: 55000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55000 0 0 0 0 0 0 0 0 0 TIMING: 55000 CPU: 220.863, 0.003957/step Wall: 220.863, 0.003957/step, 0.000219833 hours remaining, 109.554688 MB of memory in use. ENERGY: 55000 382.2340 1157.0684 1830.1605 61.0914 -16.1375 -1166.0045 104.9296 0.0000 1326.5611 3679.9032 146.5224 2353.3420 3696.9361 147.0160 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 55000 WRITING COORDINATES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 55000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 55040 0 0 0 0 0 0 0 0 0 GPRESSURE: 55040 0 0 0 0 0 0 0 0 0 PRESSAVG: 55040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55040 0 0 0 0 0 0 0 0 0 TIMING: 55040 CPU: 221.054, 0.00476805/step Wall: 221.054, 0.00476805/step, 0.000211913 hours remaining, 109.554688 MB of memory in use. ENERGY: 55040 364.8592 1189.0701 1860.4561 56.4154 -16.8518 -1177.7147 99.5412 0.0000 1320.2275 3696.0030 145.8228 2375.7755 3713.2683 146.7087 PRESSURE: 55080 0 0 0 0 0 0 0 0 0 GPRESSURE: 55080 0 0 0 0 0 0 0 0 0 PRESSAVG: 55080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55080 0 0 0 0 0 0 0 0 0 TIMING: 55080 CPU: 221.212, 0.003952/step Wall: 221.212, 0.003952/step, 0.000131733 hours remaining, 109.554688 MB of memory in use. ENERGY: 55080 403.8077 1199.6993 1826.4192 53.8882 -16.7571 -1188.1260 97.4379 0.0000 1330.7985 3707.1677 146.9904 2376.3692 3722.3609 148.1908 PRESSURE: 55120 0 0 0 0 0 0 0 0 0 GPRESSURE: 55120 0 0 0 0 0 0 0 0 0 PRESSAVG: 55120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55120 0 0 0 0 0 0 0 0 0 TIMING: 55120 CPU: 221.37, 0.00395155/step Wall: 221.37, 0.00395155/step, 8.78122e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 55120 399.7526 1149.8874 1848.7126 62.0169 -16.7356 -1170.7857 103.1169 0.0000 1328.4815 3704.4466 146.7345 2375.9651 3720.8255 148.3481 PRESSURE: 55160 0 0 0 0 0 0 0 0 0 GPRESSURE: 55160 0 0 0 0 0 0 0 0 0 PRESSAVG: 55160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55160 0 0 0 0 0 0 0 0 0 TIMING: 55160 CPU: 221.529, 0.0039872/step Wall: 221.529, 0.00398718/step, 4.43019e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 55160 389.0687 1178.5261 1841.5256 60.7236 -16.2186 -1192.5466 105.5223 0.0000 1344.1878 3710.7891 148.4693 2366.6012 3726.7090 149.5407 PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 PRESSAVG: 55200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55200 0 0 0 0 0 0 0 0 0 TIMING: 55200 CPU: 221.687, 0.00394428/step Wall: 221.687, 0.0039443/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55200 376.2825 1181.8902 1840.7638 58.7827 -16.5536 -1169.7729 104.6920 0.0000 1346.4468 3722.5315 148.7188 2376.0847 3738.9304 148.9387 TCL: Setting parameter langevintemp to 151 TCL: Running for 600 steps PRESSURE: 55200 0 0 0 0 0 0 0 0 0 GPRESSURE: 55200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55200 376.2825 1181.8902 1840.7638 58.7827 -16.5536 -1169.7729 104.6920 0.0000 1346.4259 3722.5106 148.7165 2376.0847 3738.4323 148.7165 PRESSURE: 55240 0 0 0 0 0 0 0 0 0 GPRESSURE: 55240 0 0 0 0 0 0 0 0 0 PRESSAVG: 55240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55240 CPU: 221.851, 0.00395063/step Wall: 221.851, 0.00395063/step, 0.000614542 hours remaining, 109.554688 MB of memory in use. ENERGY: 55240 382.1061 1181.9257 1835.2515 60.6957 -16.7325 -1170.3375 98.4260 0.0000 1354.8857 3726.2205 149.6509 2371.3348 3742.8514 149.2040 PRESSURE: 55280 0 0 0 0 0 0 0 0 0 GPRESSURE: 55280 0 0 0 0 0 0 0 0 0 PRESSAVG: 55280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55280 CPU: 222.009, 0.00395257/step Wall: 222.009, 0.00395255/step, 0.000570924 hours remaining, 109.554688 MB of memory in use. ENERGY: 55280 379.2935 1202.0440 1848.3131 53.2382 -17.3031 -1179.3454 102.8455 0.0000 1339.8300 3728.9158 147.9880 2389.0858 3744.3581 149.5769 PRESSURE: 55320 0 0 0 0 0 0 0 0 0 GPRESSURE: 55320 0 0 0 0 0 0 0 0 0 PRESSAVG: 55320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55320 CPU: 222.167, 0.00394915/step Wall: 222.167, 0.00394917/step, 0.000526556 hours remaining, 109.554688 MB of memory in use. ENERGY: 55320 401.2912 1154.1966 1853.2781 62.6156 -16.7888 -1156.1494 104.9845 0.0000 1329.1588 3732.5867 146.8093 2403.4279 3747.8751 149.6117 PRESSURE: 55360 0 0 0 0 0 0 0 0 0 GPRESSURE: 55360 0 0 0 0 0 0 0 0 0 PRESSAVG: 55360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55360 CPU: 222.325, 0.0039472/step Wall: 222.325, 0.0039472/step, 0.000482435 hours remaining, 109.554688 MB of memory in use. ENERGY: 55360 391.8579 1177.1936 1843.4110 57.5069 -16.4672 -1184.9473 99.3970 0.0000 1371.8626 3739.8145 151.5260 2367.9519 3756.2487 149.8853 PRESSURE: 55400 0 0 0 0 0 0 0 0 0 GPRESSURE: 55400 0 0 0 0 0 0 0 0 0 PRESSAVG: 55400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55400 CPU: 222.484, 0.0039818/step Wall: 222.484, 0.0039818/step, 0.000442423 hours remaining, 109.554688 MB of memory in use. ENERGY: 55400 389.0819 1162.0823 1852.6155 54.4210 -16.3804 -1175.5752 101.0347 0.0000 1384.6419 3751.9217 152.9376 2367.2798 3769.8964 150.3569 PRESSURE: 55440 0 0 0 0 0 0 0 0 0 GPRESSURE: 55440 0 0 0 0 0 0 0 0 0 PRESSAVG: 55440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55440 CPU: 222.642, 0.00395765/step Wall: 222.642, 0.00395765/step, 0.000395765 hours remaining, 109.554688 MB of memory in use. ENERGY: 55440 395.2605 1161.6920 1860.5744 58.4636 -16.7936 -1182.3451 105.9738 0.0000 1355.3776 3738.2031 149.7052 2382.8255 3756.5458 150.2611 PRESSURE: 55480 0 0 0 0 0 0 0 0 0 GPRESSURE: 55480 0 0 0 0 0 0 0 0 0 PRESSAVG: 55480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55480 CPU: 222.8, 0.00395333/step Wall: 222.8, 0.00395333/step, 0.000351407 hours remaining, 109.554688 MB of memory in use. ENERGY: 55480 395.0842 1184.5926 1862.4325 55.1776 -17.2823 -1199.7119 104.9572 0.0000 1348.8418 3734.0917 148.9833 2385.2499 3751.3531 150.2638 PRESSURE: 55520 0 0 0 0 0 0 0 0 0 GPRESSURE: 55520 0 0 0 0 0 0 0 0 0 PRESSAVG: 55520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55520 CPU: 222.959, 0.00395295/step Wall: 222.959, 0.00395295/step, 0.000307452 hours remaining, 109.554688 MB of memory in use. ENERGY: 55520 408.1950 1176.8883 1836.4903 55.5045 -17.8515 -1172.0246 100.5256 0.0000 1347.1543 3734.8818 148.7969 2387.7275 3751.3612 149.2761 PRESSURE: 55560 0 0 0 0 0 0 0 0 0 GPRESSURE: 55560 0 0 0 0 0 0 0 0 0 PRESSAVG: 55560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55560 CPU: 223.117, 0.00395025/step Wall: 223.117, 0.00395025/step, 0.00026335 hours remaining, 109.554688 MB of memory in use. ENERGY: 55560 397.4945 1198.8858 1834.4264 55.4752 -17.8178 -1164.5336 93.8996 0.0000 1335.1113 3732.9413 147.4668 2397.8300 3748.4231 149.9803 PRESSURE: 55600 0 0 0 0 0 0 0 0 0 GPRESSURE: 55600 0 0 0 0 0 0 0 0 0 PRESSAVG: 55600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55600 0 0 0 0 0 0 0 0 0 TIMING: 55600 CPU: 223.275, 0.00394955/step Wall: 223.275, 0.00394955/step, 0.000219419 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 55600 396.4643 1195.9618 1851.6847 53.2667 -17.6195 -1178.0698 99.2645 0.0000 1352.5847 3753.5375 149.3967 2400.9528 3769.1564 149.9731 PRESSURE: 55640 0 0 0 0 0 0 0 0 0 GPRESSURE: 55640 0 0 0 0 0 0 0 0 0 PRESSAVG: 55640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55640 0 0 0 0 0 0 0 0 0 TIMING: 55640 CPU: 223.434, 0.00398245/step Wall: 223.434, 0.00398245/step, 0.000176998 hours remaining, 109.554688 MB of memory in use. ENERGY: 55640 395.9580 1186.7208 1825.7900 59.1682 -17.5567 -1150.2509 98.8380 0.0000 1362.1652 3760.8325 150.4549 2398.6673 3775.7076 151.7024 PRESSURE: 55680 0 0 0 0 0 0 0 0 0 GPRESSURE: 55680 0 0 0 0 0 0 0 0 0 PRESSAVG: 55680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55680 0 0 0 0 0 0 0 0 0 TIMING: 55680 CPU: 223.592, 0.00395275/step Wall: 223.592, 0.00395275/step, 0.000131758 hours remaining, 109.554688 MB of memory in use. ENERGY: 55680 384.6273 1185.6505 1827.9418 64.5618 -17.1218 -1172.9977 94.5694 0.0000 1374.6815 3741.9128 151.8374 2367.2313 3758.7221 151.2361 PRESSURE: 55720 0 0 0 0 0 0 0 0 0 GPRESSURE: 55720 0 0 0 0 0 0 0 0 0 PRESSAVG: 55720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55720 0 0 0 0 0 0 0 0 0 TIMING: 55720 CPU: 223.75, 0.00395058/step Wall: 223.75, 0.00395058/step, 8.77906e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 55720 395.5575 1186.8817 1837.2004 55.8580 -17.3453 -1169.5732 98.2811 0.0000 1346.1925 3733.0526 148.6907 2386.8602 3749.8892 150.3983 PRESSURE: 55760 0 0 0 0 0 0 0 0 0 GPRESSURE: 55760 0 0 0 0 0 0 0 0 0 PRESSAVG: 55760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55760 0 0 0 0 0 0 0 0 0 TIMING: 55760 CPU: 223.908, 0.00395237/step Wall: 223.908, 0.00395237/step, 4.39152e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 55760 389.1526 1186.6086 1839.9487 61.4192 -17.3144 -1197.3918 99.2350 0.0000 1362.3751 3724.0328 150.4781 2361.6578 3742.3757 148.5445 PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 PRESSAVG: 55800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55800 0 0 0 0 0 0 0 0 0 TIMING: 55800 CPU: 224.066, 0.00394813/step Wall: 224.066, 0.00394813/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 55800 393.0549 1135.0298 1831.7100 52.9565 -17.9359 -1149.0043 98.8341 0.0000 1372.5483 3717.1933 151.6018 2344.6451 3734.4116 149.9173 TCL: Setting parameter langevintemp to 152 TCL: Running for 600 steps PRESSURE: 55800 0 0 0 0 0 0 0 0 0 GPRESSURE: 55800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 55800 393.0549 1135.0298 1831.7100 52.9565 -17.9359 -1149.0043 98.8341 0.0000 1372.5266 3717.1717 151.5994 2344.6451 3734.4699 151.5994 PRESSURE: 55840 0 0 0 0 0 0 0 0 0 GPRESSURE: 55840 0 0 0 0 0 0 0 0 0 PRESSAVG: 55840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55840 CPU: 224.23, 0.00394937/step Wall: 224.23, 0.00394937/step, 0.000614347 hours remaining, 109.554688 MB of memory in use. ENERGY: 55840 389.5606 1185.0789 1843.8628 56.7277 -17.7484 -1182.9770 102.8316 0.0000 1350.7603 3728.0967 149.1952 2377.3363 3746.8317 149.5826 PRESSURE: 55880 0 0 0 0 0 0 0 0 0 GPRESSURE: 55880 0 0 0 0 0 0 0 0 0 PRESSAVG: 55880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55880 CPU: 224.388, 0.00395155/step Wall: 224.388, 0.00395155/step, 0.000570779 hours remaining, 109.554688 MB of memory in use. ENERGY: 55880 376.5037 1196.7461 1843.2497 57.5931 -17.4230 -1189.1303 103.2909 0.0000 1359.5003 3730.3306 150.1606 2370.8303 3747.0123 150.1995 PRESSURE: 55920 0 0 0 0 0 0 0 0 0 GPRESSURE: 55920 0 0 0 0 0 0 0 0 0 PRESSAVG: 55920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55920 CPU: 224.547, 0.00398642/step Wall: 224.547, 0.00398642/step, 0.000531523 hours remaining, 109.554688 MB of memory in use. ENERGY: 55920 372.6913 1197.3486 1836.4570 54.7142 -17.5142 -1167.4265 100.7247 0.0000 1349.8079 3726.8031 149.0900 2376.9952 3744.1658 149.4215 PRESSURE: 55960 0 0 0 0 0 0 0 0 0 GPRESSURE: 55960 0 0 0 0 0 0 0 0 0 PRESSAVG: 55960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 55960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 55960 CPU: 224.705, 0.0039496/step Wall: 224.705, 0.0039496/step, 0.000482729 hours remaining, 109.554688 MB of memory in use. ENERGY: 55960 385.7629 1196.7382 1843.3109 58.9543 -16.5901 -1188.9498 101.7407 0.0000 1363.4634 3744.4305 150.5983 2380.9671 3760.8319 150.4415 PRESSURE: 56000 0 0 0 0 0 0 0 0 0 GPRESSURE: 56000 0 0 0 0 0 0 0 0 0 PRESSAVG: 56000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56000 CPU: 224.863, 0.00395405/step Wall: 224.863, 0.00395405/step, 0.000439339 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56000 403.3118 1195.7565 1842.3531 55.9042 -16.2203 -1197.2256 109.4392 0.0000 1359.3439 3752.6627 150.1433 2393.3188 3769.3558 151.5620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 56000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 56000 WRITING COORDINATES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 56000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 56040 0 0 0 0 0 0 0 0 0 GPRESSURE: 56040 0 0 0 0 0 0 0 0 0 PRESSAVG: 56040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56040 CPU: 225.054, 0.0047634/step Wall: 225.054, 0.0047634/step, 0.00047634 hours remaining, 109.554688 MB of memory in use. ENERGY: 56040 412.4577 1190.3721 1841.9991 61.4155 -16.9356 -1187.7963 108.1768 0.0000 1356.3192 3766.0083 149.8092 2409.6892 3782.2072 150.2578 PRESSURE: 56080 0 0 0 0 0 0 0 0 0 GPRESSURE: 56080 0 0 0 0 0 0 0 0 0 PRESSAVG: 56080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56080 CPU: 225.212, 0.0039535/step Wall: 225.212, 0.0039535/step, 0.000351422 hours remaining, 109.554688 MB of memory in use. ENERGY: 56080 393.3661 1183.2098 1854.0741 55.4729 -17.5437 -1179.8046 109.5319 0.0000 1377.6601 3775.9667 152.1664 2398.3065 3792.9924 151.1785 PRESSURE: 56120 0 0 0 0 0 0 0 0 0 GPRESSURE: 56120 0 0 0 0 0 0 0 0 0 PRESSAVG: 56120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56120 CPU: 225.37, 0.00395205/step Wall: 225.37, 0.00395205/step, 0.000307382 hours remaining, 109.554688 MB of memory in use. ENERGY: 56120 395.7699 1232.4901 1834.7142 56.8313 -16.8006 -1180.0874 97.7695 0.0000 1361.0805 3781.7674 150.3351 2420.6869 3796.5294 152.2518 PRESSURE: 56160 0 0 0 0 0 0 0 0 0 GPRESSURE: 56160 0 0 0 0 0 0 0 0 0 PRESSAVG: 56160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56160 CPU: 225.529, 0.00398217/step Wall: 225.529, 0.00398217/step, 0.000265478 hours remaining, 109.554688 MB of memory in use. ENERGY: 56160 407.3145 1193.0812 1859.1884 53.9633 -16.1912 -1179.9857 99.8301 0.0000 1364.4186 3781.6194 150.7038 2417.2008 3798.8925 152.0872 PRESSURE: 56200 0 0 0 0 0 0 0 0 0 GPRESSURE: 56200 0 0 0 0 0 0 0 0 0 PRESSAVG: 56200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56200 0 0 0 0 0 0 0 0 0 TIMING: 56200 CPU: 225.687, 0.0039503/step Wall: 225.687, 0.00395027/step, 0.00021946 hours remaining, 109.554688 MB of memory in use. ENERGY: 56200 408.9328 1171.1234 1846.5919 52.3911 -16.8132 -1184.5770 99.2047 0.0000 1411.1941 3788.0479 155.8703 2376.8538 3806.5796 152.8981 LDB: ============= START OF LOAD BALANCING ============== 228.111 LDB: ============== END OF LOAD BALANCING =============== 228.111 LDB: =============== DONE WITH MIGRATION ================ 228.111 PRESSURE: 56240 0 0 0 0 0 0 0 0 0 GPRESSURE: 56240 0 0 0 0 0 0 0 0 0 PRESSAVG: 56240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56240 0 0 0 0 0 0 0 0 0 TIMING: 56240 CPU: 225.846, 0.00395865/step Wall: 225.846, 0.00395868/step, 0.000175941 hours remaining, 109.554688 MB of memory in use. ENERGY: 56240 404.1748 1145.5834 1859.1475 60.0308 -16.7006 -1161.5585 100.1037 0.0000 1396.1446 3786.9256 154.2081 2390.7810 3805.2387 153.6314 PRESSURE: 56280 0 0 0 0 0 0 0 0 0 GPRESSURE: 56280 0 0 0 0 0 0 0 0 0 PRESSAVG: 56280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56280 0 0 0 0 0 0 0 0 0 TIMING: 56280 CPU: 226.004, 0.00395687/step Wall: 226.004, 0.00395685/step, 0.000131895 hours remaining, 109.554688 MB of memory in use. ENERGY: 56280 406.6204 1189.3626 1843.5362 51.9455 -16.9290 -1165.8675 107.9802 0.0000 1366.7201 3783.3685 150.9580 2416.6485 3799.3065 153.1252 LDB: ============= START OF LOAD BALANCING ============== 228.507 LDB: ============== END OF LOAD BALANCING =============== 228.507 LDB: =============== DONE WITH MIGRATION ================ 228.507 PRESSURE: 56320 0 0 0 0 0 0 0 0 0 GPRESSURE: 56320 0 0 0 0 0 0 0 0 0 PRESSAVG: 56320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56320 0 0 0 0 0 0 0 0 0 TIMING: 56320 CPU: 226.162, 0.00395927/step Wall: 226.162, 0.0039593/step, 8.79844e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 56320 412.4451 1210.3719 1854.8228 58.7829 -17.5862 -1207.9542 104.6692 0.0000 1349.1159 3764.6675 149.0136 2415.5516 3781.3329 151.9315 PRESSURE: 56360 0 0 0 0 0 0 0 0 0 GPRESSURE: 56360 0 0 0 0 0 0 0 0 0 PRESSAVG: 56360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56360 0 0 0 0 0 0 0 0 0 TIMING: 56360 CPU: 226.321, 0.00395318/step Wall: 226.321, 0.00395318/step, 4.39242e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 56360 397.0814 1208.4705 1865.6912 60.0461 -16.6641 -1192.1341 102.5270 0.0000 1338.0351 3763.0531 147.7897 2425.0180 3778.9424 151.1321 PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 PRESSAVG: 56400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56400 0 0 0 0 0 0 0 0 0 TIMING: 56400 CPU: 226.48, 0.00398173/step Wall: 226.48, 0.00398173/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56400 398.8480 1208.1005 1847.2726 50.8371 -16.8464 -1193.0135 100.0025 0.0000 1377.8348 3773.0357 152.1857 2395.2008 3790.4821 151.3053 TCL: Setting parameter langevintemp to 153 TCL: Running for 600 steps PRESSURE: 56400 0 0 0 0 0 0 0 0 0 GPRESSURE: 56400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56400 398.8480 1208.1005 1847.2726 50.8371 -16.8464 -1193.0135 100.0025 0.0000 1377.8135 3773.0143 152.1833 2395.2008 3789.4961 152.1833 PRESSURE: 56440 0 0 0 0 0 0 0 0 0 GPRESSURE: 56440 0 0 0 0 0 0 0 0 0 PRESSAVG: 56440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56440 CPU: 226.644, 0.0039524/step Wall: 226.644, 0.0039524/step, 0.000614818 hours remaining, 109.554688 MB of memory in use. ENERGY: 56440 375.5602 1158.3394 1846.8261 57.9767 -17.0087 -1191.9675 107.9022 0.0000 1422.4119 3760.0402 157.1094 2337.6284 3779.8843 151.9963 PRESSURE: 56480 0 0 0 0 0 0 0 0 0 GPRESSURE: 56480 0 0 0 0 0 0 0 0 0 PRESSAVG: 56480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56480 CPU: 226.802, 0.0039528/step Wall: 226.802, 0.0039528/step, 0.00057096 hours remaining, 109.554688 MB of memory in use. ENERGY: 56480 400.4757 1171.8310 1845.2661 61.1288 -17.0341 -1186.8706 108.0238 0.0000 1389.9214 3772.7421 153.5207 2382.8207 3791.8700 152.1405 PRESSURE: 56520 0 0 0 0 0 0 0 0 0 GPRESSURE: 56520 0 0 0 0 0 0 0 0 0 PRESSAVG: 56520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56520 CPU: 226.96, 0.00394877/step Wall: 226.96, 0.00394877/step, 0.000526503 hours remaining, 109.554688 MB of memory in use. ENERGY: 56520 383.1597 1165.0335 1854.8257 53.5913 -16.6976 -1150.6905 105.7436 0.0000 1382.5862 3777.5518 152.7105 2394.9657 3795.2316 150.9455 PRESSURE: 56560 0 0 0 0 0 0 0 0 0 GPRESSURE: 56560 0 0 0 0 0 0 0 0 0 PRESSAVG: 56560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56560 CPU: 227.118, 0.00395358/step Wall: 227.118, 0.00395358/step, 0.000483215 hours remaining, 109.554688 MB of memory in use. ENERGY: 56560 393.4190 1192.1317 1831.6603 61.5422 -16.8894 -1192.7571 100.6432 0.0000 1400.0041 3769.7539 154.6344 2369.7498 3786.9644 152.4173 PRESSURE: 56600 0 0 0 0 0 0 0 0 0 GPRESSURE: 56600 0 0 0 0 0 0 0 0 0 PRESSAVG: 56600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56600 CPU: 227.276, 0.00394778/step Wall: 227.276, 0.00394778/step, 0.000438642 hours remaining, 109.554688 MB of memory in use. ENERGY: 56600 414.3536 1192.2125 1852.7250 61.0850 -17.8998 -1194.6537 103.1842 0.0000 1353.9399 3764.9467 149.5464 2411.0068 3781.7208 151.5967 PRESSURE: 56640 0 0 0 0 0 0 0 0 0 GPRESSURE: 56640 0 0 0 0 0 0 0 0 0 PRESSAVG: 56640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56640 CPU: 227.435, 0.00398293/step Wall: 227.435, 0.00398293/step, 0.000398293 hours remaining, 109.554688 MB of memory in use. ENERGY: 56640 390.6137 1199.8264 1838.4034 54.4014 -17.6755 -1166.2724 103.1829 0.0000 1373.7213 3776.2011 151.7313 2402.4799 3793.2157 151.5112 PRESSURE: 56680 0 0 0 0 0 0 0 0 0 GPRESSURE: 56680 0 0 0 0 0 0 0 0 0 PRESSAVG: 56680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56680 CPU: 227.593, 0.00395235/step Wall: 227.593, 0.00395235/step, 0.00035132 hours remaining, 109.554688 MB of memory in use. ENERGY: 56680 391.0210 1217.9579 1835.0648 59.1004 -17.1952 -1186.4318 104.9168 0.0000 1375.9150 3780.3489 151.9736 2404.4339 3796.9203 152.7073 PRESSURE: 56720 0 0 0 0 0 0 0 0 0 GPRESSURE: 56720 0 0 0 0 0 0 0 0 0 PRESSAVG: 56720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56720 CPU: 227.751, 0.00395115/step Wall: 227.751, 0.00395115/step, 0.000307312 hours remaining, 109.554688 MB of memory in use. ENERGY: 56720 367.7900 1179.0900 1855.8211 62.3027 -17.6998 -1180.1776 107.5979 0.0000 1395.3177 3770.0419 154.1167 2374.7243 3785.8084 153.3545 PRESSURE: 56760 0 0 0 0 0 0 0 0 0 GPRESSURE: 56760 0 0 0 0 0 0 0 0 0 PRESSAVG: 56760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 56760 CPU: 227.909, 0.0039521/step Wall: 227.909, 0.00395207/step, 0.000263472 hours remaining, 109.554688 MB of memory in use. ENERGY: 56760 377.8078 1182.9097 1852.4118 53.6215 -16.3589 -1184.0687 113.9104 0.0000 1383.2939 3763.5277 152.7887 2380.2337 3780.3926 151.4363 PRESSURE: 56800 0 0 0 0 0 0 0 0 0 GPRESSURE: 56800 0 0 0 0 0 0 0 0 0 PRESSAVG: 56800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56800 0 0 0 0 0 0 0 0 0 TIMING: 56800 CPU: 228.067, 0.00395173/step Wall: 228.067, 0.00395175/step, 0.000219542 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 56800 383.2639 1193.9555 1818.6629 59.2754 -16.2372 -1175.2778 107.2551 0.0000 1401.4527 3772.3506 154.7944 2370.8978 3790.3141 151.9776 PRESSURE: 56840 0 0 0 0 0 0 0 0 0 GPRESSURE: 56840 0 0 0 0 0 0 0 0 0 PRESSAVG: 56840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56840 0 0 0 0 0 0 0 0 0 TIMING: 56840 CPU: 228.225, 0.00395147/step Wall: 228.225, 0.00395147/step, 0.000175621 hours remaining, 109.554688 MB of memory in use. ENERGY: 56840 390.6014 1168.6638 1858.1264 58.6564 -16.1309 -1178.9192 107.3440 0.0000 1384.5416 3772.8835 152.9265 2388.3419 3790.7518 152.0508 PRESSURE: 56880 0 0 0 0 0 0 0 0 0 GPRESSURE: 56880 0 0 0 0 0 0 0 0 0 PRESSAVG: 56880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56880 0 0 0 0 0 0 0 0 0 TIMING: 56880 CPU: 228.383, 0.0039504/step Wall: 228.383, 0.0039504/step, 0.00013168 hours remaining, 109.554688 MB of memory in use. ENERGY: 56880 393.5784 1206.6343 1843.5842 61.3161 -16.6655 -1186.0285 106.3845 0.0000 1376.8171 3785.6207 152.0733 2408.8036 3801.6500 152.5183 PRESSURE: 56920 0 0 0 0 0 0 0 0 0 GPRESSURE: 56920 0 0 0 0 0 0 0 0 0 PRESSAVG: 56920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56920 0 0 0 0 0 0 0 0 0 TIMING: 56920 CPU: 228.543, 0.00399393/step Wall: 228.543, 0.00399393/step, 8.8754e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 56920 390.9151 1193.0175 1845.9901 65.4292 -17.0451 -1179.9661 101.5725 0.0000 1375.1294 3775.0427 151.8869 2399.9132 3792.0403 153.0125 PRESSURE: 56960 0 0 0 0 0 0 0 0 0 GPRESSURE: 56960 0 0 0 0 0 0 0 0 0 PRESSAVG: 56960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 56960 0 0 0 0 0 0 0 0 0 TIMING: 56960 CPU: 228.701, 0.00395048/step Wall: 228.701, 0.00395048/step, 4.38942e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 56960 379.2238 1186.0024 1842.0633 57.2499 -17.6900 -1164.6238 103.9735 0.0000 1393.8126 3780.0116 153.9505 2386.1990 3796.2218 152.6290 PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 PRESSAVG: 57000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57000 0 0 0 0 0 0 0 0 0 TIMING: 57000 CPU: 228.859, 0.00394675/step Wall: 228.859, 0.00394675/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 57000 388.0064 1191.4640 1854.9178 62.1134 -17.9541 -1167.1666 103.8705 0.0000 1370.2355 3785.4869 151.3463 2415.2513 3801.6586 153.1706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 57000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 57000 WRITING COORDINATES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 57000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 154 TCL: Running for 600 steps PRESSURE: 57000 0 0 0 0 0 0 0 0 0 GPRESSURE: 57000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 57000 388.0064 1191.4640 1854.9178 62.1134 -17.9541 -1167.1666 103.8705 0.0000 1370.2158 3785.4671 151.3441 2415.2513 3801.9453 151.3441 PRESSURE: 57040 0 0 0 0 0 0 0 0 0 GPRESSURE: 57040 0 0 0 0 0 0 0 0 0 PRESSAVG: 57040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57040 CPU: 229.058, 0.0039556/step Wall: 229.058, 0.0039556/step, 0.000615316 hours remaining, 109.554688 MB of memory in use. ENERGY: 57040 372.9571 1184.1955 1853.0292 60.2537 -18.0860 -1176.8410 107.7512 0.0000 1386.1337 3769.3935 153.1023 2383.2598 3786.8573 153.0270 PRESSURE: 57080 0 0 0 0 0 0 0 0 0 GPRESSURE: 57080 0 0 0 0 0 0 0 0 0 PRESSAVG: 57080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57080 CPU: 229.216, 0.00395215/step Wall: 229.216, 0.00395212/step, 0.000570862 hours remaining, 109.554688 MB of memory in use. ENERGY: 57080 382.2938 1199.0320 1833.3153 61.3168 -18.1685 -1158.1634 107.9312 0.0000 1372.2143 3779.7715 151.5649 2407.5572 3795.5632 152.0815 PRESSURE: 57120 0 0 0 0 0 0 0 0 0 GPRESSURE: 57120 0 0 0 0 0 0 0 0 0 PRESSAVG: 57120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57120 CPU: 229.374, 0.00395108/step Wall: 229.374, 0.0039511/step, 0.000526814 hours remaining, 109.554688 MB of memory in use. ENERGY: 57120 396.6273 1184.3192 1843.8855 54.9362 -17.5516 -1186.5950 111.0884 0.0000 1386.7357 3773.4457 153.1688 2386.7100 3789.2974 152.4861 PRESSURE: 57160 0 0 0 0 0 0 0 0 0 GPRESSURE: 57160 0 0 0 0 0 0 0 0 0 PRESSAVG: 57160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57160 CPU: 229.534, 0.00398327/step Wall: 229.534, 0.00398327/step, 0.000486844 hours remaining, 109.554688 MB of memory in use. ENERGY: 57160 371.0797 1173.6312 1856.9589 62.5403 -17.4567 -1181.0472 110.3146 0.0000 1387.1576 3763.1784 153.2154 2376.0208 3779.9404 151.9702 PRESSURE: 57200 0 0 0 0 0 0 0 0 0 GPRESSURE: 57200 0 0 0 0 0 0 0 0 0 PRESSAVG: 57200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57200 CPU: 229.692, 0.00395228/step Wall: 229.692, 0.00395228/step, 0.000439142 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57200 394.0705 1218.1431 1833.8205 61.6570 -17.5472 -1181.2750 111.2287 0.0000 1351.8484 3771.9460 149.3154 2420.0976 3785.9641 151.0929 PRESSURE: 57240 0 0 0 0 0 0 0 0 0 GPRESSURE: 57240 0 0 0 0 0 0 0 0 0 PRESSAVG: 57240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57240 CPU: 229.85, 0.0039514/step Wall: 229.85, 0.0039514/step, 0.00039514 hours remaining, 109.554688 MB of memory in use. ENERGY: 57240 385.9485 1182.4968 1837.7641 60.4650 -16.6977 -1151.0917 106.6980 0.0000 1369.4412 3775.0242 151.2586 2405.5830 3789.7378 152.0839 PRESSURE: 57280 0 0 0 0 0 0 0 0 0 GPRESSURE: 57280 0 0 0 0 0 0 0 0 0 PRESSAVG: 57280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57280 CPU: 230.008, 0.00395175/step Wall: 230.008, 0.00395172/step, 0.000351264 hours remaining, 109.554688 MB of memory in use. ENERGY: 57280 416.3450 1191.4883 1850.4870 53.8180 -17.1750 -1199.3623 113.0173 0.0000 1360.9662 3769.5845 150.3225 2408.6182 3785.5894 152.4584 PRESSURE: 57320 0 0 0 0 0 0 0 0 0 GPRESSURE: 57320 0 0 0 0 0 0 0 0 0 PRESSAVG: 57320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57320 CPU: 230.166, 0.00394992/step Wall: 230.166, 0.00394995/step, 0.000307218 hours remaining, 109.554688 MB of memory in use. ENERGY: 57320 388.3572 1190.4716 1857.1082 61.3094 -17.8687 -1168.7097 108.5912 0.0000 1359.2676 3778.5267 150.1349 2419.2591 3795.6806 152.2690 PRESSURE: 57360 0 0 0 0 0 0 0 0 0 GPRESSURE: 57360 0 0 0 0 0 0 0 0 0 PRESSAVG: 57360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57360 CPU: 230.324, 0.00395125/step Wall: 230.324, 0.00395125/step, 0.000263417 hours remaining, 109.554688 MB of memory in use. ENERGY: 57360 393.5823 1169.5595 1855.9738 65.2698 -16.6437 -1171.7400 103.2190 0.0000 1375.4497 3774.6705 151.9223 2399.2207 3790.6517 151.9097 PRESSURE: 57400 0 0 0 0 0 0 0 0 0 GPRESSURE: 57400 0 0 0 0 0 0 0 0 0 PRESSAVG: 57400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57400 0 0 0 0 0 0 0 0 0 TIMING: 57400 CPU: 230.483, 0.00398442/step Wall: 230.483, 0.00398442/step, 0.000221357 hours remaining, 109.554688 MB of memory in use. ENERGY: 57400 373.4031 1175.0111 1852.8440 58.9763 -17.0117 -1159.7334 108.4327 0.0000 1394.1320 3786.0541 153.9858 2391.9221 3801.8931 153.0180 PRESSURE: 57440 0 0 0 0 0 0 0 0 0 GPRESSURE: 57440 0 0 0 0 0 0 0 0 0 PRESSAVG: 57440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57440 0 0 0 0 0 0 0 0 0 TIMING: 57440 CPU: 230.641, 0.00395443/step Wall: 230.641, 0.00395443/step, 0.000175752 hours remaining, 109.554688 MB of memory in use. ENERGY: 57440 373.0186 1201.3650 1863.7394 64.9566 -17.7463 -1155.3499 105.4967 0.0000 1350.9755 3786.4558 149.2190 2435.4803 3801.8462 152.9921 PRESSURE: 57480 0 0 0 0 0 0 0 0 0 GPRESSURE: 57480 0 0 0 0 0 0 0 0 0 PRESSAVG: 57480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57480 0 0 0 0 0 0 0 0 0 TIMING: 57480 CPU: 230.799, 0.00395237/step Wall: 230.799, 0.00395237/step, 0.000131746 hours remaining, 109.554688 MB of memory in use. ENERGY: 57480 403.7273 1187.2343 1845.5595 51.4732 -16.9967 -1168.0109 103.1720 0.0000 1387.8762 3794.0349 153.2948 2406.1586 3810.3710 153.4896 PRESSURE: 57520 0 0 0 0 0 0 0 0 0 GPRESSURE: 57520 0 0 0 0 0 0 0 0 0 PRESSAVG: 57520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57520 0 0 0 0 0 0 0 0 0 TIMING: 57520 CPU: 230.958, 0.00395255/step Wall: 230.958, 0.00395255/step, 8.78345e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 57520 401.5986 1191.5223 1852.1094 59.1218 -16.7040 -1164.8429 101.0556 0.0000 1352.2104 3776.0710 149.3554 2423.8607 3791.7156 152.8175 PRESSURE: 57560 0 0 0 0 0 0 0 0 0 GPRESSURE: 57560 0 0 0 0 0 0 0 0 0 PRESSAVG: 57560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57560 0 0 0 0 0 0 0 0 0 TIMING: 57560 CPU: 231.116, 0.00395153/step Wall: 231.116, 0.00395153/step, 4.39058e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 57560 394.0165 1193.5355 1848.8126 57.5720 -16.4656 -1189.8799 104.1952 0.0000 1405.2265 3797.0127 155.2112 2391.7862 3814.4244 152.1848 PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 PRESSAVG: 57600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57600 0 0 0 0 0 0 0 0 0 TIMING: 57600 CPU: 231.273, 0.00394332/step Wall: 231.273, 0.00394332/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57600 414.6259 1179.1031 1846.4246 62.6481 -17.0473 -1175.5330 104.3002 0.0000 1366.2797 3780.8013 150.9094 2414.5216 3796.3578 153.1547 TCL: Setting parameter langevintemp to 155 TCL: Running for 600 steps PRESSURE: 57600 0 0 0 0 0 0 0 0 0 GPRESSURE: 57600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 57600 414.6259 1179.1031 1846.4246 62.6481 -17.0473 -1175.5330 104.3002 0.0000 1366.2585 3780.7801 150.9071 2414.5216 3796.9258 150.9071 PRESSURE: 57640 0 0 0 0 0 0 0 0 0 GPRESSURE: 57640 0 0 0 0 0 0 0 0 0 PRESSAVG: 57640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57640 CPU: 231.438, 0.0039824/step Wall: 231.438, 0.0039824/step, 0.000619485 hours remaining, 109.554688 MB of memory in use. ENERGY: 57640 383.2372 1178.5738 1867.1427 56.5064 -17.9583 -1157.8129 103.3695 0.0000 1376.4719 3789.5303 152.0352 2413.0585 3806.2585 153.2892 PRESSURE: 57680 0 0 0 0 0 0 0 0 0 GPRESSURE: 57680 0 0 0 0 0 0 0 0 0 PRESSAVG: 57680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57680 CPU: 231.597, 0.00395755/step Wall: 231.597, 0.00395755/step, 0.000571646 hours remaining, 109.554688 MB of memory in use. ENERGY: 57680 400.4201 1192.4682 1859.5081 55.4418 -17.8465 -1191.3002 106.3002 0.0000 1393.6343 3798.6259 153.9308 2404.9916 3817.1635 152.7851 PRESSURE: 57720 0 0 0 0 0 0 0 0 0 GPRESSURE: 57720 0 0 0 0 0 0 0 0 0 PRESSAVG: 57720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57720 CPU: 231.755, 0.00395147/step Wall: 231.755, 0.00395147/step, 0.000526863 hours remaining, 109.554688 MB of memory in use. ENERGY: 57720 394.1271 1177.7281 1851.3040 60.5259 -17.0366 -1161.7401 107.5278 0.0000 1383.5553 3795.9916 152.8175 2412.4363 3812.9852 153.5323 PRESSURE: 57760 0 0 0 0 0 0 0 0 0 GPRESSURE: 57760 0 0 0 0 0 0 0 0 0 PRESSAVG: 57760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57760 CPU: 231.913, 0.00395247/step Wall: 231.913, 0.00395247/step, 0.00048308 hours remaining, 109.554688 MB of memory in use. ENERGY: 57760 391.0026 1181.7432 1856.1771 63.1221 -17.9040 -1179.5075 110.2453 0.0000 1391.5204 3796.3992 153.6973 2404.8788 3814.4784 152.9519 PRESSURE: 57800 0 0 0 0 0 0 0 0 0 GPRESSURE: 57800 0 0 0 0 0 0 0 0 0 PRESSAVG: 57800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57800 CPU: 232.071, 0.00394885/step Wall: 232.071, 0.00394885/step, 0.000438761 hours remaining, 109.554688 MB of memory in use. ENERGY: 57800 417.1040 1208.1652 1848.0702 55.8573 -18.0194 -1207.1885 104.8178 0.0000 1397.7018 3806.5084 154.3801 2408.8066 3823.4053 154.2551 PRESSURE: 57840 0 0 0 0 0 0 0 0 0 GPRESSURE: 57840 0 0 0 0 0 0 0 0 0 PRESSAVG: 57840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57840 CPU: 232.229, 0.00394953/step Wall: 232.229, 0.00394951/step, 0.000394951 hours remaining, 109.554688 MB of memory in use. ENERGY: 57840 388.9703 1202.3043 1875.2703 60.3172 -17.1026 -1162.8237 107.1473 0.0000 1355.3828 3809.4658 149.7058 2454.0830 3824.2781 154.1973 PRESSURE: 57880 0 0 0 0 0 0 0 0 0 GPRESSURE: 57880 0 0 0 0 0 0 0 0 0 PRESSAVG: 57880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57880 CPU: 232.387, 0.00395107/step Wall: 232.387, 0.0039511/step, 0.000351209 hours remaining, 109.554688 MB of memory in use. ENERGY: 57880 418.1382 1188.9982 1855.2970 62.5925 -17.3507 -1192.6903 104.9027 0.0000 1382.1435 3802.0310 152.6616 2419.8875 3818.4188 154.1851 PRESSURE: 57920 0 0 0 0 0 0 0 0 0 GPRESSURE: 57920 0 0 0 0 0 0 0 0 0 PRESSAVG: 57920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57920 CPU: 232.546, 0.00399352/step Wall: 232.546, 0.00399352/step, 0.000310607 hours remaining, 109.554688 MB of memory in use. ENERGY: 57920 392.1317 1209.8141 1830.4755 57.7310 -17.0901 -1173.2941 108.2242 0.0000 1385.9941 3793.9866 153.0869 2407.9925 3811.3817 154.2192 PRESSURE: 57960 0 0 0 0 0 0 0 0 0 GPRESSURE: 57960 0 0 0 0 0 0 0 0 0 PRESSAVG: 57960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 57960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 57960 CPU: 232.705, 0.00395458/step Wall: 232.705, 0.00395458/step, 0.000263638 hours remaining, 109.554688 MB of memory in use. ENERGY: 57960 402.3729 1173.4958 1857.4622 60.5040 -16.7852 -1173.7406 104.3967 0.0000 1386.6583 3794.3641 153.1603 2407.7058 3812.6512 153.5844 PRESSURE: 58000 0 0 0 0 0 0 0 0 0 GPRESSURE: 58000 0 0 0 0 0 0 0 0 0 PRESSAVG: 58000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58000 0 0 0 0 0 0 0 0 0 TIMING: 58000 CPU: 232.863, 0.00395365/step Wall: 232.863, 0.00395365/step, 0.000219647 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58000 397.3886 1159.1502 1857.0107 61.1532 -16.4579 -1168.3806 103.2541 0.0000 1404.1015 3797.2199 155.0869 2393.1184 3813.8168 153.6482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 58000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 58000 WRITING COORDINATES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 58000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 58040 0 0 0 0 0 0 0 0 0 GPRESSURE: 58040 0 0 0 0 0 0 0 0 0 PRESSAVG: 58040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58040 0 0 0 0 0 0 0 0 0 TIMING: 58040 CPU: 233.061, 0.00495388/step Wall: 233.061, 0.00495388/step, 0.000220172 hours remaining, 109.554688 MB of memory in use. ENERGY: 58040 399.7464 1198.4937 1839.4888 57.4372 -15.9587 -1185.9881 105.2210 0.0000 1399.9269 3798.3671 154.6258 2398.4403 3816.3139 153.1804 PRESSURE: 58080 0 0 0 0 0 0 0 0 0 GPRESSURE: 58080 0 0 0 0 0 0 0 0 0 PRESSAVG: 58080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58080 0 0 0 0 0 0 0 0 0 TIMING: 58080 CPU: 233.219, 0.00395427/step Wall: 233.219, 0.00395425/step, 0.000131808 hours remaining, 109.554688 MB of memory in use. ENERGY: 58080 390.3723 1194.2386 1837.1162 58.2344 -16.8551 -1176.6712 109.1463 0.0000 1399.8335 3795.4150 154.6155 2395.5815 3812.1137 153.8978 PRESSURE: 58120 0 0 0 0 0 0 0 0 0 GPRESSURE: 58120 0 0 0 0 0 0 0 0 0 PRESSAVG: 58120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58120 0 0 0 0 0 0 0 0 0 TIMING: 58120 CPU: 233.377, 0.00395452/step Wall: 233.377, 0.00395455/step, 8.78788e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 58120 389.8168 1202.5705 1839.8455 53.5377 -16.9066 -1157.6464 110.7468 0.0000 1380.2356 3802.2000 152.4509 2421.9644 3818.4229 152.9240 PRESSURE: 58160 0 0 0 0 0 0 0 0 0 GPRESSURE: 58160 0 0 0 0 0 0 0 0 0 PRESSAVG: 58160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58160 0 0 0 0 0 0 0 0 0 TIMING: 58160 CPU: 233.537, 0.00398585/step Wall: 233.537, 0.00398585/step, 4.42872e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 58160 401.1455 1180.8976 1839.2892 61.6996 -16.1529 -1159.3200 107.9959 0.0000 1391.9017 3807.4566 153.7394 2415.5549 3823.6971 154.2453 PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 PRESSAVG: 58200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58200 0 0 0 0 0 0 0 0 0 TIMING: 58200 CPU: 233.695, 0.00394583/step Wall: 233.695, 0.00394583/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 58200 397.7471 1204.0121 1847.8704 61.7289 -16.3547 -1188.7062 115.3303 0.0000 1381.2112 3802.8391 152.5586 2421.6279 3820.2958 154.6785 TCL: Setting parameter langevintemp to 156 TCL: Running for 600 steps PRESSURE: 58200 0 0 0 0 0 0 0 0 0 GPRESSURE: 58200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 58200 397.7471 1204.0121 1847.8704 61.7289 -16.3547 -1188.7062 115.3303 0.0000 1381.1903 3802.8182 152.5563 2421.6279 3819.2505 152.5563 PRESSURE: 58240 0 0 0 0 0 0 0 0 0 GPRESSURE: 58240 0 0 0 0 0 0 0 0 0 PRESSAVG: 58240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58240 CPU: 233.858, 0.00394885/step Wall: 233.858, 0.00394885/step, 0.000614265 hours remaining, 109.554688 MB of memory in use. ENERGY: 58240 383.6299 1196.8126 1865.0003 68.8953 -16.6167 -1169.1953 115.5077 0.0000 1365.4902 3809.5240 150.8222 2444.0338 3824.0864 153.1341 PRESSURE: 58280 0 0 0 0 0 0 0 0 0 GPRESSURE: 58280 0 0 0 0 0 0 0 0 0 PRESSAVG: 58280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58280 CPU: 234.016, 0.00395373/step Wall: 234.016, 0.00395373/step, 0.000571094 hours remaining, 109.554688 MB of memory in use. ENERGY: 58280 396.6233 1197.4973 1842.2493 56.3456 -15.8986 -1163.2334 106.1851 0.0000 1401.0406 3820.8091 154.7488 2419.7685 3837.8150 153.9556 PRESSURE: 58320 0 0 0 0 0 0 0 0 0 GPRESSURE: 58320 0 0 0 0 0 0 0 0 0 PRESSAVG: 58320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58320 CPU: 234.174, 0.00394973/step Wall: 234.174, 0.00394973/step, 0.00052663 hours remaining, 109.554688 MB of memory in use. ENERGY: 58320 395.2650 1196.0884 1832.0060 55.9680 -16.4200 -1150.0058 103.8165 0.0000 1411.4500 3828.1680 155.8986 2416.7180 3844.7934 155.8380 PRESSURE: 58360 0 0 0 0 0 0 0 0 0 GPRESSURE: 58360 0 0 0 0 0 0 0 0 0 PRESSAVG: 58360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58360 CPU: 234.332, 0.00395267/step Wall: 234.332, 0.00395267/step, 0.000483104 hours remaining, 109.554688 MB of memory in use. ENERGY: 58360 405.6813 1173.0519 1843.2970 60.8002 -17.2313 -1163.7611 106.4143 0.0000 1414.6452 3822.8976 156.2515 2408.2523 3841.1073 154.4782 PRESSURE: 58400 0 0 0 0 0 0 0 0 0 GPRESSURE: 58400 0 0 0 0 0 0 0 0 0 PRESSAVG: 58400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58400 CPU: 234.492, 0.00399138/step Wall: 234.492, 0.00399138/step, 0.000443486 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58400 419.5881 1188.6733 1840.2231 58.8829 -17.0087 -1177.6612 104.3841 0.0000 1396.0810 3813.1626 154.2010 2417.0815 3830.4697 154.7765 PRESSURE: 58440 0 0 0 0 0 0 0 0 0 GPRESSURE: 58440 0 0 0 0 0 0 0 0 0 PRESSAVG: 58440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58440 CPU: 234.65, 0.00395365/step Wall: 234.65, 0.00395365/step, 0.000395365 hours remaining, 109.554688 MB of memory in use. ENERGY: 58440 387.7557 1168.3956 1848.8153 58.2892 -16.6477 -1150.2986 106.5785 0.0000 1391.8905 3794.7785 153.7382 2402.8880 3813.7854 153.6354 PRESSURE: 58480 0 0 0 0 0 0 0 0 0 GPRESSURE: 58480 0 0 0 0 0 0 0 0 0 PRESSAVG: 58480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58480 CPU: 234.808, 0.0039512/step Wall: 234.808, 0.00395118/step, 0.000351216 hours remaining, 109.554688 MB of memory in use. ENERGY: 58480 382.8772 1200.6265 1844.9636 58.7895 -16.7552 -1172.7231 113.0960 0.0000 1406.4510 3817.3256 155.3464 2410.8745 3834.0060 154.6320 PRESSURE: 58520 0 0 0 0 0 0 0 0 0 GPRESSURE: 58520 0 0 0 0 0 0 0 0 0 PRESSAVG: 58520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58520 CPU: 234.966, 0.00395092/step Wall: 234.966, 0.00395095/step, 0.000307296 hours remaining, 109.554688 MB of memory in use. ENERGY: 58520 399.3238 1193.8868 1838.3245 63.7783 -17.0071 -1163.3624 110.6567 0.0000 1400.1140 3825.7144 154.6465 2425.6005 3842.7538 154.5223 PRESSURE: 58560 0 0 0 0 0 0 0 0 0 GPRESSURE: 58560 0 0 0 0 0 0 0 0 0 PRESSAVG: 58560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58560 CPU: 235.124, 0.00395255/step Wall: 235.124, 0.00395255/step, 0.000263503 hours remaining, 109.554688 MB of memory in use. ENERGY: 58560 400.7465 1174.5484 1840.2646 58.9130 -17.4298 -1143.0978 105.7317 0.0000 1414.6020 3834.2787 156.2467 2419.6767 3851.7598 154.3615 PRESSURE: 58600 0 0 0 0 0 0 0 0 0 GPRESSURE: 58600 0 0 0 0 0 0 0 0 0 PRESSAVG: 58600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58600 0 0 0 0 0 0 0 0 0 TIMING: 58600 CPU: 235.282, 0.00395155/step Wall: 235.282, 0.00395155/step, 0.000219531 hours remaining, 109.554688 MB of memory in use. ENERGY: 58600 387.7000 1217.7723 1834.9785 65.0284 -16.5028 -1170.3491 106.1350 0.0000 1414.9193 3839.6817 156.2818 2424.7624 3855.8982 155.8357 PRESSURE: 58640 0 0 0 0 0 0 0 0 0 GPRESSURE: 58640 0 0 0 0 0 0 0 0 0 PRESSAVG: 58640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58640 0 0 0 0 0 0 0 0 0 TIMING: 58640 CPU: 235.444, 0.0040461/step Wall: 235.444, 0.0040461/step, 0.000179827 hours remaining, 109.554688 MB of memory in use. ENERGY: 58640 389.7666 1208.4753 1848.3522 57.6285 -16.0950 -1144.7470 104.6561 0.0000 1389.6953 3837.7319 153.4957 2448.0366 3854.3344 155.4505 PRESSURE: 58680 0 0 0 0 0 0 0 0 0 GPRESSURE: 58680 0 0 0 0 0 0 0 0 0 PRESSAVG: 58680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58680 0 0 0 0 0 0 0 0 0 TIMING: 58680 CPU: 235.603, 0.00395747/step Wall: 235.603, 0.00395747/step, 0.000131916 hours remaining, 109.554688 MB of memory in use. ENERGY: 58680 396.0971 1219.7761 1846.2290 59.6418 -16.4999 -1183.2957 108.6684 0.0000 1396.1996 3826.8164 154.2141 2430.6168 3843.2344 154.7044 PRESSURE: 58720 0 0 0 0 0 0 0 0 0 GPRESSURE: 58720 0 0 0 0 0 0 0 0 0 PRESSAVG: 58720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58720 0 0 0 0 0 0 0 0 0 TIMING: 58720 CPU: 235.761, 0.00395352/step Wall: 235.761, 0.00395352/step, 8.78561e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 58720 374.4445 1205.8437 1847.9458 64.2603 -15.8767 -1171.4462 101.1752 0.0000 1433.5813 3839.9279 158.3430 2406.3466 3857.2553 155.7567 PRESSURE: 58760 0 0 0 0 0 0 0 0 0 GPRESSURE: 58760 0 0 0 0 0 0 0 0 0 PRESSAVG: 58760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58760 0 0 0 0 0 0 0 0 0 TIMING: 58760 CPU: 235.919, 0.0039543/step Wall: 235.919, 0.00395428/step, 4.39364e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 58760 375.3891 1189.6194 1865.1574 49.0461 -16.0546 -1175.1594 105.4067 0.0000 1447.0788 3840.4834 159.8339 2393.4046 3859.4700 156.0859 PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 PRESSAVG: 58800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58800 0 0 0 0 0 0 0 0 0 TIMING: 58800 CPU: 236.077, 0.00394902/step Wall: 236.077, 0.00394902/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58800 400.7164 1201.4221 1848.4656 55.8746 -16.5020 -1175.3343 100.4523 0.0000 1414.4257 3829.5204 156.2273 2415.0947 3846.2948 155.3063 TCL: Setting parameter langevintemp to 157 TCL: Running for 600 steps PRESSURE: 58800 0 0 0 0 0 0 0 0 0 GPRESSURE: 58800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 58800 400.7164 1201.4221 1848.4656 55.8746 -16.5020 -1175.3343 100.4523 0.0000 1414.4041 3829.4988 156.2249 2415.0947 3847.1203 156.2249 PRESSURE: 58840 0 0 0 0 0 0 0 0 0 GPRESSURE: 58840 0 0 0 0 0 0 0 0 0 PRESSAVG: 58840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58840 CPU: 236.241, 0.00395452/step Wall: 236.241, 0.00395452/step, 0.000615148 hours remaining, 109.554688 MB of memory in use. ENERGY: 58840 390.0071 1183.0221 1860.3842 59.8324 -16.8401 -1162.3909 107.2505 0.0000 1401.4501 3822.7154 154.7941 2421.2653 3840.2981 155.4883 PRESSURE: 58880 0 0 0 0 0 0 0 0 0 GPRESSURE: 58880 0 0 0 0 0 0 0 0 0 PRESSAVG: 58880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58880 CPU: 236.399, 0.00395205/step Wall: 236.399, 0.00395205/step, 0.000570852 hours remaining, 109.554688 MB of memory in use. ENERGY: 58880 377.6599 1221.9225 1849.7805 60.9998 -16.4365 -1182.5467 107.4760 0.0000 1415.5670 3834.4224 156.3533 2418.8555 3851.8061 154.6396 PRESSURE: 58920 0 0 0 0 0 0 0 0 0 GPRESSURE: 58920 0 0 0 0 0 0 0 0 0 PRESSAVG: 58920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58920 CPU: 236.559, 0.00399615/step Wall: 236.559, 0.00399615/step, 0.00053282 hours remaining, 109.554688 MB of memory in use. ENERGY: 58920 400.1592 1202.4003 1844.7450 61.1794 -16.0248 -1177.6646 104.3315 0.0000 1419.8549 3838.9809 156.8269 2419.1259 3856.9245 156.4742 PRESSURE: 58960 0 0 0 0 0 0 0 0 0 GPRESSURE: 58960 0 0 0 0 0 0 0 0 0 PRESSAVG: 58960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 58960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 58960 CPU: 236.717, 0.00395628/step Wall: 236.717, 0.00395628/step, 0.000483545 hours remaining, 109.554688 MB of memory in use. ENERGY: 58960 408.9598 1189.9745 1864.3323 52.7936 -15.9617 -1157.6123 107.4990 0.0000 1393.4581 3843.4433 153.9113 2449.9852 3859.9017 155.5247 PRESSURE: 59000 0 0 0 0 0 0 0 0 0 GPRESSURE: 59000 0 0 0 0 0 0 0 0 0 PRESSAVG: 59000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59000 CPU: 236.875, 0.00396012/step Wall: 236.875, 0.00396012/step, 0.000440013 hours remaining, 109.554688 MB of memory in use. ENERGY: 59000 421.0793 1207.3642 1847.0715 57.9362 -16.6005 -1181.1942 112.1335 0.0000 1391.2091 3838.9991 153.6629 2447.7900 3856.0162 155.8877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 59000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 59000 WRITING COORDINATES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 59000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 59040 0 0 0 0 0 0 0 0 0 GPRESSURE: 59040 0 0 0 0 0 0 0 0 0 PRESSAVG: 59040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59040 CPU: 237.113, 0.00593815/step Wall: 237.113, 0.00593815/step, 0.000593815 hours remaining, 109.554688 MB of memory in use. ENERGY: 59040 410.8317 1196.6280 1845.1612 52.7002 -16.8701 -1188.7789 110.4597 0.0000 1432.8583 3842.9900 158.2632 2410.1317 3862.6775 155.9385 PRESSURE: 59080 0 0 0 0 0 0 0 0 0 GPRESSURE: 59080 0 0 0 0 0 0 0 0 0 PRESSAVG: 59080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59080 CPU: 237.271, 0.0039541/step Wall: 237.271, 0.00395408/step, 0.000351473 hours remaining, 109.554688 MB of memory in use. ENERGY: 59080 404.2736 1176.5948 1849.7259 68.0221 -16.9120 -1175.1654 106.6613 0.0000 1431.1811 3844.3815 158.0779 2413.2004 3861.8690 156.9322 PRESSURE: 59120 0 0 0 0 0 0 0 0 0 GPRESSURE: 59120 0 0 0 0 0 0 0 0 0 PRESSAVG: 59120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59120 CPU: 237.431, 0.00398628/step Wall: 237.431, 0.0039863/step, 0.000310045 hours remaining, 109.554688 MB of memory in use. ENERGY: 59120 411.1539 1201.2804 1867.3943 59.4692 -16.9897 -1203.5071 106.9581 0.0000 1414.2060 3839.9650 156.2030 2425.7590 3857.6547 156.3476 PRESSURE: 59160 0 0 0 0 0 0 0 0 0 GPRESSURE: 59160 0 0 0 0 0 0 0 0 0 PRESSAVG: 59160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59160 CPU: 237.589, 0.00395598/step Wall: 237.589, 0.00395598/step, 0.000263732 hours remaining, 109.554688 MB of memory in use. ENERGY: 59160 403.5470 1209.1400 1855.3724 55.9943 -16.5387 -1199.3130 112.4378 0.0000 1423.2049 3843.8447 157.1969 2420.6398 3861.2673 157.4826 PRESSURE: 59200 0 0 0 0 0 0 0 0 0 GPRESSURE: 59200 0 0 0 0 0 0 0 0 0 PRESSAVG: 59200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59200 0 0 0 0 0 0 0 0 0 TIMING: 59200 CPU: 237.747, 0.0039544/step Wall: 237.747, 0.0039544/step, 0.000219689 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59200 407.9765 1205.4035 1846.2531 57.2373 -17.1131 -1200.7119 112.0014 0.0000 1430.5916 3841.6385 158.0128 2411.0469 3858.4867 157.0559 PRESSURE: 59240 0 0 0 0 0 0 0 0 0 GPRESSURE: 59240 0 0 0 0 0 0 0 0 0 PRESSAVG: 59240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59240 0 0 0 0 0 0 0 0 0 TIMING: 59240 CPU: 237.905, 0.00395548/step Wall: 237.905, 0.00395548/step, 0.000175799 hours remaining, 109.554688 MB of memory in use. ENERGY: 59240 403.1545 1222.1525 1856.5518 56.1802 -17.8152 -1166.2297 104.7928 0.0000 1391.4826 3850.2695 153.6931 2458.7869 3866.9744 155.8771 PRESSURE: 59280 0 0 0 0 0 0 0 0 0 GPRESSURE: 59280 0 0 0 0 0 0 0 0 0 PRESSAVG: 59280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59280 0 0 0 0 0 0 0 0 0 TIMING: 59280 CPU: 238.063, 0.00395595/step Wall: 238.063, 0.00395595/step, 0.000131865 hours remaining, 109.554688 MB of memory in use. ENERGY: 59280 408.2898 1206.6969 1860.3389 55.1899 -17.7791 -1188.6378 105.0143 0.0000 1417.2530 3846.3659 156.5395 2429.1129 3862.8082 155.9430 PRESSURE: 59320 0 0 0 0 0 0 0 0 0 GPRESSURE: 59320 0 0 0 0 0 0 0 0 0 PRESSAVG: 59320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59320 0 0 0 0 0 0 0 0 0 TIMING: 59320 CPU: 238.222, 0.00395412/step Wall: 238.222, 0.00395412/step, 8.78694e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 59320 399.8242 1202.7611 1838.7642 55.3718 -18.3523 -1175.9825 99.8715 0.0000 1430.0410 3832.2989 157.9520 2402.2579 3850.2339 156.2006 PRESSURE: 59360 0 0 0 0 0 0 0 0 0 GPRESSURE: 59360 0 0 0 0 0 0 0 0 0 PRESSAVG: 59360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59360 0 0 0 0 0 0 0 0 0 TIMING: 59360 CPU: 238.38, 0.00395235/step Wall: 238.38, 0.00395235/step, 4.3915e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 59360 424.8034 1173.2560 1859.9125 61.4738 -17.7711 -1177.6257 106.2279 0.0000 1403.5589 3833.8358 155.0270 2430.2769 3852.5363 155.2936 PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 PRESSAVG: 59400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59400 0 0 0 0 0 0 0 0 0 TIMING: 59400 CPU: 238.539, 0.00399065/step Wall: 238.539, 0.00399065/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 59400 406.8122 1209.9920 1845.6987 55.2149 -17.6794 -1187.4118 107.4088 0.0000 1420.5036 3840.5390 156.8986 2420.0354 3858.1136 156.1855 TCL: Setting parameter langevintemp to 158 TCL: Running for 600 steps PRESSURE: 59400 0 0 0 0 0 0 0 0 0 GPRESSURE: 59400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 59400 406.8122 1209.9920 1845.6987 55.2149 -17.6794 -1187.4118 107.4088 0.0000 1420.4827 3840.5182 156.8963 2420.0354 3857.9530 156.8963 PRESSURE: 59440 0 0 0 0 0 0 0 0 0 GPRESSURE: 59440 0 0 0 0 0 0 0 0 0 PRESSAVG: 59440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59440 CPU: 238.703, 0.00394818/step Wall: 238.703, 0.00394818/step, 0.000614161 hours remaining, 109.554688 MB of memory in use. ENERGY: 59440 392.6129 1218.7342 1834.5141 61.0305 -17.3552 -1181.1669 114.0689 0.0000 1424.1941 3846.6327 157.3062 2422.4385 3865.1746 155.3320 PRESSURE: 59480 0 0 0 0 0 0 0 0 0 GPRESSURE: 59480 0 0 0 0 0 0 0 0 0 PRESSAVG: 59480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59480 CPU: 238.861, 0.00395153/step Wall: 238.861, 0.00395153/step, 0.000570776 hours remaining, 109.554688 MB of memory in use. ENERGY: 59480 378.7857 1240.1330 1836.9634 64.1304 -17.4154 -1176.3548 107.2345 0.0000 1421.1545 3854.6313 156.9705 2433.4768 3871.7904 156.6992 PRESSURE: 59520 0 0 0 0 0 0 0 0 0 GPRESSURE: 59520 0 0 0 0 0 0 0 0 0 PRESSAVG: 59520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59520 CPU: 239.019, 0.00394897/step Wall: 239.019, 0.00394897/step, 0.00052653 hours remaining, 109.554688 MB of memory in use. ENERGY: 59520 387.9619 1220.8233 1856.2542 56.0819 -17.1272 -1168.1613 103.8443 0.0000 1421.4209 3861.0979 156.9999 2439.6771 3877.9731 156.3930 PRESSURE: 59560 0 0 0 0 0 0 0 0 0 GPRESSURE: 59560 0 0 0 0 0 0 0 0 0 PRESSAVG: 59560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59560 CPU: 239.177, 0.0039527/step Wall: 239.177, 0.0039527/step, 0.000483108 hours remaining, 109.554688 MB of memory in use. ENERGY: 59560 420.0029 1213.5572 1862.5927 54.8053 -16.6806 -1168.6107 112.1390 0.0000 1389.4644 3867.2703 153.4702 2477.8059 3883.3846 156.9598 PRESSURE: 59600 0 0 0 0 0 0 0 0 0 GPRESSURE: 59600 0 0 0 0 0 0 0 0 0 PRESSAVG: 59600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59600 CPU: 239.335, 0.00394942/step Wall: 239.335, 0.00394942/step, 0.000438825 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 59600 419.8269 1188.1609 1843.8382 54.3388 -17.4765 -1170.7806 103.9932 0.0000 1432.5583 3854.4592 158.2301 2421.9009 3872.9043 157.4914 PRESSURE: 59640 0 0 0 0 0 0 0 0 0 GPRESSURE: 59640 0 0 0 0 0 0 0 0 0 PRESSAVG: 59640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59640 CPU: 239.494, 0.00398585/step Wall: 239.494, 0.00398585/step, 0.000398585 hours remaining, 109.554688 MB of memory in use. ENERGY: 59640 420.0476 1185.7327 1841.2261 65.4725 -17.7451 -1169.6246 107.2038 0.0000 1405.9609 3838.2739 155.2923 2432.3130 3856.7693 156.7621 PRESSURE: 59680 0 0 0 0 0 0 0 0 0 GPRESSURE: 59680 0 0 0 0 0 0 0 0 0 PRESSAVG: 59680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59680 CPU: 239.652, 0.00394977/step Wall: 239.652, 0.00394977/step, 0.000351091 hours remaining, 109.554688 MB of memory in use. ENERGY: 59680 385.3352 1187.2805 1832.8814 64.1280 -17.0778 -1158.2502 108.8685 0.0000 1441.6196 3844.7852 159.2309 2403.1656 3863.4685 155.4413 PRESSURE: 59720 0 0 0 0 0 0 0 0 0 GPRESSURE: 59720 0 0 0 0 0 0 0 0 0 PRESSAVG: 59720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59720 CPU: 239.81, 0.00395038/step Wall: 239.81, 0.00395035/step, 0.00030725 hours remaining, 109.554688 MB of memory in use. ENERGY: 59720 377.7782 1199.7906 1860.0044 58.6888 -16.5928 -1175.6867 104.2905 0.0000 1433.4780 3841.7509 158.3316 2408.2729 3861.2856 155.2744 PRESSURE: 59760 0 0 0 0 0 0 0 0 0 GPRESSURE: 59760 0 0 0 0 0 0 0 0 0 PRESSAVG: 59760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 59760 CPU: 239.968, 0.00394903/step Wall: 239.968, 0.00394905/step, 0.00026327 hours remaining, 109.554688 MB of memory in use. ENERGY: 59760 382.0067 1199.4965 1850.4206 53.5355 -17.2556 -1167.4395 102.2357 0.0000 1445.6449 3848.6448 159.6755 2403.0000 3868.4473 156.6174 PRESSURE: 59800 0 0 0 0 0 0 0 0 0 GPRESSURE: 59800 0 0 0 0 0 0 0 0 0 PRESSAVG: 59800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59800 0 0 0 0 0 0 0 0 0 TIMING: 59800 CPU: 240.126, 0.003953/step Wall: 240.126, 0.003953/step, 0.000219611 hours remaining, 109.554688 MB of memory in use. ENERGY: 59800 398.1388 1213.1995 1830.4215 64.4738 -16.0250 -1168.3934 101.6789 0.0000 1426.5573 3850.0515 157.5672 2423.4941 3869.2488 155.7306 PRESSURE: 59840 0 0 0 0 0 0 0 0 0 GPRESSURE: 59840 0 0 0 0 0 0 0 0 0 PRESSAVG: 59840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59840 0 0 0 0 0 0 0 0 0 TIMING: 59840 CPU: 240.285, 0.00395325/step Wall: 240.285, 0.00395325/step, 0.0001757 hours remaining, 109.554688 MB of memory in use. ENERGY: 59840 410.2212 1223.7251 1859.8242 59.8746 -16.5276 -1183.2529 107.3085 0.0000 1381.2351 3842.4083 152.5613 2461.1732 3858.8271 156.9519 PRESSURE: 59880 0 0 0 0 0 0 0 0 0 GPRESSURE: 59880 0 0 0 0 0 0 0 0 0 PRESSAVG: 59880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59880 0 0 0 0 0 0 0 0 0 TIMING: 59880 CPU: 240.444, 0.00398901/step Wall: 240.444, 0.00398901/step, 0.000132967 hours remaining, 109.554688 MB of memory in use. ENERGY: 59880 395.8692 1176.9252 1853.3767 59.8530 -17.3942 -1160.0307 109.8241 0.0000 1418.3248 3836.7481 156.6579 2418.4233 3854.2361 155.1106 PRESSURE: 59920 0 0 0 0 0 0 0 0 0 GPRESSURE: 59920 0 0 0 0 0 0 0 0 0 PRESSAVG: 59920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59920 0 0 0 0 0 0 0 0 0 TIMING: 59920 CPU: 240.602, 0.00395517/step Wall: 240.602, 0.00395517/step, 8.78927e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 59920 380.2159 1176.8397 1870.4645 59.6777 -17.3644 -1154.2938 111.2341 0.0000 1410.0379 3836.8116 155.7426 2426.7737 3853.8825 155.3331 PRESSURE: 59960 0 0 0 0 0 0 0 0 0 GPRESSURE: 59960 0 0 0 0 0 0 0 0 0 PRESSAVG: 59960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 59960 0 0 0 0 0 0 0 0 0 TIMING: 59960 CPU: 240.76, 0.00395125/step Wall: 240.76, 0.00395125/step, 4.39028e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 59960 419.2418 1166.8442 1855.7851 58.1624 -17.3859 -1161.7807 101.1590 0.0000 1413.4123 3835.4382 156.1153 2422.0260 3853.3070 156.0389 PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 PRESSAVG: 60000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60000 0 0 0 0 0 0 0 0 0 TIMING: 60000 CPU: 240.918, 0.00394894/step Wall: 240.918, 0.00394894/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 403.6865 1208.9273 1858.6489 57.2014 -17.5511 -1184.2290 102.6078 0.0000 1409.7923 3839.0841 155.7155 2429.2917 3855.1778 156.1645 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 159 TCL: Running for 600 steps PRESSURE: 60000 0 0 0 0 0 0 0 0 0 GPRESSURE: 60000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60000 403.6865 1208.9273 1858.6489 57.2014 -17.5511 -1184.2290 102.6078 0.0000 1409.7683 3839.0601 155.7128 2429.2917 3855.6825 155.7128 PRESSURE: 60040 0 0 0 0 0 0 0 0 0 GPRESSURE: 60040 0 0 0 0 0 0 0 0 0 PRESSAVG: 60040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60040 CPU: 241.118, 0.0039554/step Wall: 241.118, 0.0039554/step, 0.000615284 hours remaining, 109.554688 MB of memory in use. ENERGY: 60040 379.8074 1232.0684 1844.8706 64.6375 -17.7472 -1184.6347 110.4711 0.0000 1409.5010 3838.9741 155.6833 2429.4731 3855.2051 155.6962 PRESSURE: 60080 0 0 0 0 0 0 0 0 0 GPRESSURE: 60080 0 0 0 0 0 0 0 0 0 PRESSAVG: 60080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60080 CPU: 241.276, 0.00395122/step Wall: 241.276, 0.00395122/step, 0.000570732 hours remaining, 109.554688 MB of memory in use. ENERGY: 60080 406.2992 1203.5584 1850.8931 58.9434 -17.4479 -1178.9116 104.7545 0.0000 1409.4856 3837.5746 155.6816 2428.0890 3853.6466 155.9155 PRESSURE: 60120 0 0 0 0 0 0 0 0 0 GPRESSURE: 60120 0 0 0 0 0 0 0 0 0 PRESSAVG: 60120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60120 CPU: 241.435, 0.00397798/step Wall: 241.435, 0.00397798/step, 0.000530397 hours remaining, 109.554688 MB of memory in use. ENERGY: 60120 390.9492 1237.1500 1850.9441 54.1897 -17.5802 -1159.0733 111.4709 0.0000 1375.9643 3844.0148 151.9791 2468.0505 3859.5689 155.7504 PRESSURE: 60160 0 0 0 0 0 0 0 0 0 GPRESSURE: 60160 0 0 0 0 0 0 0 0 0 PRESSAVG: 60160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60160 CPU: 241.594, 0.00395845/step Wall: 241.594, 0.00395845/step, 0.000483811 hours remaining, 109.554688 MB of memory in use. ENERGY: 60160 410.7261 1223.9002 1851.2380 55.2191 -16.6927 -1198.5688 109.1137 0.0000 1416.9144 3851.8498 156.5021 2434.9354 3868.9648 156.6710 LDB: ============= START OF LOAD BALANCING ============== 244.147 LDB: ============== END OF LOAD BALANCING =============== 244.147 LDB: =============== DONE WITH MIGRATION ================ 244.147 PRESSURE: 60200 0 0 0 0 0 0 0 0 0 GPRESSURE: 60200 0 0 0 0 0 0 0 0 0 PRESSAVG: 60200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60200 CPU: 241.752, 0.00395537/step Wall: 241.752, 0.00395537/step, 0.000439486 hours remaining, 109.554688 MB of memory in use. ENERGY: 60200 399.2801 1195.5028 1859.8773 64.7152 -17.0643 -1169.6131 110.6047 0.0000 1416.6799 3859.9827 156.4762 2443.3028 3878.3485 155.8300 PRESSURE: 60240 0 0 0 0 0 0 0 0 0 GPRESSURE: 60240 0 0 0 0 0 0 0 0 0 PRESSAVG: 60240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60240 CPU: 241.91, 0.00395795/step Wall: 241.91, 0.00395795/step, 0.000395795 hours remaining, 109.554688 MB of memory in use. ENERGY: 60240 384.8927 1207.8855 1839.9406 58.3517 -17.6061 -1151.6775 110.8839 0.0000 1433.2469 3865.9177 158.3061 2432.6708 3884.0368 157.1681 PRESSURE: 60280 0 0 0 0 0 0 0 0 0 GPRESSURE: 60280 0 0 0 0 0 0 0 0 0 PRESSAVG: 60280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60280 CPU: 242.068, 0.00395588/step Wall: 242.068, 0.00395588/step, 0.000351633 hours remaining, 109.554688 MB of memory in use. ENERGY: 60280 405.3184 1193.2469 1851.7156 62.3952 -17.0759 -1169.4996 109.5578 0.0000 1429.9404 3865.5989 157.9409 2435.6585 3882.7366 157.9900 LDB: ============= START OF LOAD BALANCING ============== 244.543 LDB: ============== END OF LOAD BALANCING =============== 244.543 LDB: =============== DONE WITH MIGRATION ================ 244.543 PRESSURE: 60320 0 0 0 0 0 0 0 0 0 GPRESSURE: 60320 0 0 0 0 0 0 0 0 0 PRESSAVG: 60320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60320 CPU: 242.227, 0.00395733/step Wall: 242.227, 0.00395733/step, 0.000307792 hours remaining, 109.554688 MB of memory in use. ENERGY: 60320 387.6377 1213.5573 1859.9311 59.4097 -16.5878 -1177.6859 110.6404 0.0000 1430.7592 3867.6615 158.0313 2436.9024 3885.5413 157.2861 PRESSURE: 60360 0 0 0 0 0 0 0 0 0 GPRESSURE: 60360 0 0 0 0 0 0 0 0 0 PRESSAVG: 60360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60360 CPU: 242.385, 0.00395063/step Wall: 242.385, 0.00395063/step, 0.000263375 hours remaining, 109.554688 MB of memory in use. ENERGY: 60360 399.3401 1219.5889 1854.1140 71.4684 -16.9383 -1159.5027 108.7575 0.0000 1398.4634 3875.2914 154.4642 2476.8280 3892.1949 157.6624 PRESSURE: 60400 0 0 0 0 0 0 0 0 0 GPRESSURE: 60400 0 0 0 0 0 0 0 0 0 PRESSAVG: 60400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60400 0 0 0 0 0 0 0 0 0 TIMING: 60400 CPU: 242.544, 0.00398697/step Wall: 242.544, 0.00398697/step, 0.000221498 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60400 411.2246 1228.6904 1858.6126 62.3330 -16.3762 -1189.4423 104.6828 0.0000 1408.8848 3868.6098 155.6153 2459.7250 3885.6928 157.0852 PRESSURE: 60440 0 0 0 0 0 0 0 0 0 GPRESSURE: 60440 0 0 0 0 0 0 0 0 0 PRESSAVG: 60440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60440 0 0 0 0 0 0 0 0 0 TIMING: 60440 CPU: 242.702, 0.00395558/step Wall: 242.702, 0.00395558/step, 0.000175804 hours remaining, 109.554688 MB of memory in use. ENERGY: 60440 406.7533 1233.7378 1830.2124 63.3889 -17.0534 -1174.6264 107.2952 0.0000 1414.1719 3863.8797 156.1992 2449.7078 3882.9909 156.8502 PRESSURE: 60480 0 0 0 0 0 0 0 0 0 GPRESSURE: 60480 0 0 0 0 0 0 0 0 0 PRESSAVG: 60480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60480 0 0 0 0 0 0 0 0 0 TIMING: 60480 CPU: 242.861, 0.0039544/step Wall: 242.861, 0.0039544/step, 0.000131813 hours remaining, 109.554688 MB of memory in use. ENERGY: 60480 394.7287 1232.4833 1847.7438 56.2910 -16.9317 -1165.5635 107.7911 0.0000 1418.3365 3874.8793 156.6592 2456.5428 3891.9893 157.1773 PRESSURE: 60520 0 0 0 0 0 0 0 0 0 GPRESSURE: 60520 0 0 0 0 0 0 0 0 0 PRESSAVG: 60520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60520 0 0 0 0 0 0 0 0 0 TIMING: 60520 CPU: 243.019, 0.00395427/step Wall: 243.019, 0.00395427/step, 8.78727e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 60520 442.0251 1198.6438 1858.8407 55.2092 -17.1741 -1182.2046 101.8680 0.0000 1424.1355 3881.3436 157.2997 2457.2081 3899.2227 158.7380 PRESSURE: 60560 0 0 0 0 0 0 0 0 0 GPRESSURE: 60560 0 0 0 0 0 0 0 0 0 PRESSAVG: 60560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60560 0 0 0 0 0 0 0 0 0 TIMING: 60560 CPU: 243.177, 0.00395095/step Wall: 243.177, 0.00395095/step, 4.38994e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 60560 401.0952 1183.3715 1867.6642 59.2310 -16.2978 -1154.9771 107.4014 0.0000 1420.8277 3868.3161 156.9344 2447.4884 3886.4415 158.2388 PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 PRESSAVG: 60600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60600 0 0 0 0 0 0 0 0 0 TIMING: 60600 CPU: 243.335, 0.00395038/step Wall: 243.335, 0.00395038/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 60600 412.1273 1255.7431 1835.2018 58.4060 -17.1663 -1194.1473 110.7564 0.0000 1431.9425 3892.8635 158.1620 2460.9211 3910.6868 157.1004 TCL: Setting parameter langevintemp to 160 TCL: Running for 600 steps PRESSURE: 60600 0 0 0 0 0 0 0 0 0 GPRESSURE: 60600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 60600 412.1273 1255.7431 1835.2018 58.4060 -17.1663 -1194.1473 110.7564 0.0000 1431.9188 3892.8399 158.1594 2460.9211 3910.0524 158.1594 PRESSURE: 60640 0 0 0 0 0 0 0 0 0 GPRESSURE: 60640 0 0 0 0 0 0 0 0 0 PRESSAVG: 60640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60640 CPU: 243.5, 0.00398172/step Wall: 243.5, 0.00398175/step, 0.000619384 hours remaining, 109.554688 MB of memory in use. ENERGY: 60640 409.9902 1228.9536 1844.7557 54.5366 -17.0886 -1176.4846 111.1300 0.0000 1429.1056 3884.8986 157.8487 2455.7930 3902.8239 158.2416 PRESSURE: 60680 0 0 0 0 0 0 0 0 0 GPRESSURE: 60680 0 0 0 0 0 0 0 0 0 PRESSAVG: 60680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60680 CPU: 243.658, 0.00395077/step Wall: 243.658, 0.00395077/step, 0.000570667 hours remaining, 109.554688 MB of memory in use. ENERGY: 60680 396.3307 1226.6917 1849.2493 56.9719 -16.3548 -1179.2358 105.2153 0.0000 1438.6847 3877.5530 158.9067 2438.8683 3894.3632 157.5741 PRESSURE: 60720 0 0 0 0 0 0 0 0 0 GPRESSURE: 60720 0 0 0 0 0 0 0 0 0 PRESSAVG: 60720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60720 CPU: 243.816, 0.0039528/step Wall: 243.816, 0.0039528/step, 0.00052704 hours remaining, 109.554688 MB of memory in use. ENERGY: 60720 417.7437 1196.1599 1844.3725 56.8572 -16.8933 -1154.6885 102.9107 0.0000 1430.5271 3876.9893 158.0057 2446.4622 3896.3876 157.5118 PRESSURE: 60760 0 0 0 0 0 0 0 0 0 GPRESSURE: 60760 0 0 0 0 0 0 0 0 0 PRESSAVG: 60760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60760 CPU: 243.974, 0.0039536/step Wall: 243.974, 0.00395358/step, 0.000483215 hours remaining, 109.554688 MB of memory in use. ENERGY: 60760 399.8718 1238.9823 1849.9771 46.4575 -16.9321 -1173.5875 100.0885 0.0000 1453.5526 3898.4101 160.5489 2444.8575 3917.7336 159.0236 PRESSURE: 60800 0 0 0 0 0 0 0 0 0 GPRESSURE: 60800 0 0 0 0 0 0 0 0 0 PRESSAVG: 60800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60800 CPU: 244.132, 0.0039542/step Wall: 244.132, 0.00395423/step, 0.000439358 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60800 415.2398 1234.1622 1844.7488 58.1072 -16.4633 -1184.1914 108.8276 0.0000 1443.0624 3903.4932 159.3903 2460.4309 3921.3779 160.9973 PRESSURE: 60840 0 0 0 0 0 0 0 0 0 GPRESSURE: 60840 0 0 0 0 0 0 0 0 0 PRESSAVG: 60840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60840 CPU: 244.29, 0.00395347/step Wall: 244.29, 0.00395347/step, 0.000395347 hours remaining, 109.554688 MB of memory in use. ENERGY: 60840 407.4214 1230.1861 1882.9000 60.4515 -15.9419 -1196.2307 114.2898 0.0000 1419.6464 3902.7226 156.8039 2483.0762 3920.3714 159.0031 PRESSURE: 60880 0 0 0 0 0 0 0 0 0 GPRESSURE: 60880 0 0 0 0 0 0 0 0 0 PRESSAVG: 60880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60880 CPU: 244.45, 0.0039844/step Wall: 244.45, 0.0039844/step, 0.000354169 hours remaining, 109.554688 MB of memory in use. ENERGY: 60880 399.0110 1250.0406 1860.1746 60.1503 -16.0032 -1175.3587 108.2828 0.0000 1418.5485 3904.8460 156.6826 2486.2975 3922.4635 159.2377 PRESSURE: 60920 0 0 0 0 0 0 0 0 0 GPRESSURE: 60920 0 0 0 0 0 0 0 0 0 PRESSAVG: 60920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60920 CPU: 244.608, 0.00395555/step Wall: 244.608, 0.00395555/step, 0.000307654 hours remaining, 109.554688 MB of memory in use. ENERGY: 60920 384.5434 1266.7314 1849.2251 62.8616 -17.3731 -1156.2997 107.8528 0.0000 1408.2547 3905.7962 155.5456 2497.5415 3922.6442 158.3359 PRESSURE: 60960 0 0 0 0 0 0 0 0 0 GPRESSURE: 60960 0 0 0 0 0 0 0 0 0 PRESSAVG: 60960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 60960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 60960 CPU: 244.766, 0.00395405/step Wall: 244.766, 0.00395405/step, 0.000263604 hours remaining, 109.554688 MB of memory in use. ENERGY: 60960 393.8161 1228.0661 1864.1818 52.4922 -16.7943 -1196.6912 108.9835 0.0000 1470.2202 3904.2745 162.3899 2434.0542 3923.7018 159.9965 PRESSURE: 61000 0 0 0 0 0 0 0 0 0 GPRESSURE: 61000 0 0 0 0 0 0 0 0 0 PRESSAVG: 61000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61000 0 0 0 0 0 0 0 0 0 TIMING: 61000 CPU: 244.924, 0.00395722/step Wall: 244.924, 0.00395722/step, 0.000219846 hours remaining, 109.554688 MB of memory in use. ENERGY: 61000 373.2278 1231.6812 1857.9238 61.6074 -16.3864 -1162.1838 112.6020 0.0000 1461.1181 3919.5902 161.3846 2458.4721 3937.2517 160.1563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 61000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 61000 WRITING COORDINATES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 61000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 61040 0 0 0 0 0 0 0 0 0 GPRESSURE: 61040 0 0 0 0 0 0 0 0 0 PRESSAVG: 61040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61040 0 0 0 0 0 0 0 0 0 TIMING: 61040 CPU: 245.12, 0.00490177/step Wall: 245.12, 0.00490177/step, 0.000217857 hours remaining, 109.554688 MB of memory in use. ENERGY: 61040 391.0961 1197.9924 1865.3943 54.2357 -16.5627 -1155.2776 120.2152 0.0000 1462.3746 3919.4681 161.5234 2457.0935 3938.3117 159.7900 PRESSURE: 61080 0 0 0 0 0 0 0 0 0 GPRESSURE: 61080 0 0 0 0 0 0 0 0 0 PRESSAVG: 61080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61080 0 0 0 0 0 0 0 0 0 TIMING: 61080 CPU: 245.278, 0.003949/step Wall: 245.278, 0.003949/step, 0.000131633 hours remaining, 109.554688 MB of memory in use. ENERGY: 61080 419.3739 1191.3876 1844.8119 60.3549 -17.2413 -1170.3086 114.5514 0.0000 1472.6436 3915.5734 162.6576 2442.9298 3934.5356 159.8578 PRESSURE: 61120 0 0 0 0 0 0 0 0 0 GPRESSURE: 61120 0 0 0 0 0 0 0 0 0 PRESSAVG: 61120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61120 0 0 0 0 0 0 0 0 0 TIMING: 61120 CPU: 245.437, 0.00396922/step Wall: 245.437, 0.00396922/step, 8.82049e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 61120 394.4451 1234.9789 1851.4594 59.7261 -16.7362 -1172.0411 117.2803 0.0000 1444.2321 3913.3446 159.5195 2469.1125 3930.5092 159.2807 PRESSURE: 61160 0 0 0 0 0 0 0 0 0 GPRESSURE: 61160 0 0 0 0 0 0 0 0 0 PRESSAVG: 61160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61160 0 0 0 0 0 0 0 0 0 TIMING: 61160 CPU: 245.596, 0.00396817/step Wall: 245.596, 0.00396817/step, 4.40908e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 61160 408.7435 1220.3836 1865.9074 61.7500 -17.3673 -1166.9310 105.9489 0.0000 1426.7073 3905.1425 157.5838 2478.4351 3923.3130 159.1628 PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 PRESSAVG: 61200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61200 0 0 0 0 0 0 0 0 0 TIMING: 61200 CPU: 245.754, 0.00394258/step Wall: 245.754, 0.00394258/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61200 408.3593 1225.9025 1863.7333 59.9223 -16.1709 -1181.4252 103.0598 0.0000 1440.0851 3903.4662 159.0614 2463.3811 3922.0063 159.2761 TCL: Setting parameter langevintemp to 161 TCL: Running for 600 steps PRESSURE: 61200 0 0 0 0 0 0 0 0 0 GPRESSURE: 61200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61200 408.3593 1225.9025 1863.7333 59.9223 -16.1709 -1181.4252 103.0598 0.0000 1440.0636 3903.4447 159.0590 2463.3811 3920.7441 159.0590 PRESSURE: 61240 0 0 0 0 0 0 0 0 0 GPRESSURE: 61240 0 0 0 0 0 0 0 0 0 PRESSAVG: 61240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61240 CPU: 245.917, 0.0039475/step Wall: 245.917, 0.0039475/step, 0.000614055 hours remaining, 109.554688 MB of memory in use. ENERGY: 61240 384.8477 1227.6172 1860.7859 66.7836 -16.0111 -1183.6115 104.5106 0.0000 1466.7412 3911.6635 162.0056 2444.9223 3930.2595 160.3540 PRESSURE: 61280 0 0 0 0 0 0 0 0 0 GPRESSURE: 61280 0 0 0 0 0 0 0 0 0 PRESSAVG: 61280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61280 CPU: 246.075, 0.0039507/step Wall: 246.075, 0.0039507/step, 0.000570657 hours remaining, 109.554688 MB of memory in use. ENERGY: 61280 400.6553 1232.5003 1871.3662 61.4815 -15.9477 -1171.6823 104.9517 0.0000 1427.4743 3910.7994 157.6685 2483.3251 3927.9140 159.4110 PRESSURE: 61320 0 0 0 0 0 0 0 0 0 GPRESSURE: 61320 0 0 0 0 0 0 0 0 0 PRESSAVG: 61320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61320 CPU: 246.233, 0.00395265/step Wall: 246.233, 0.00395265/step, 0.00052702 hours remaining, 109.554688 MB of memory in use. ENERGY: 61320 388.1227 1197.1004 1861.9654 59.2433 -17.1021 -1153.6060 108.1116 0.0000 1470.1405 3913.9760 162.3811 2443.8355 3932.7355 160.2173 PRESSURE: 61360 0 0 0 0 0 0 0 0 0 GPRESSURE: 61360 0 0 0 0 0 0 0 0 0 PRESSAVG: 61360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61360 CPU: 246.392, 0.00395437/step Wall: 246.392, 0.00395437/step, 0.000483312 hours remaining, 109.554688 MB of memory in use. ENERGY: 61360 390.8123 1210.3379 1877.3245 60.1636 -16.6953 -1178.8978 113.7554 0.0000 1465.0354 3921.8360 161.8172 2456.8006 3938.9473 160.0544 PRESSURE: 61400 0 0 0 0 0 0 0 0 0 GPRESSURE: 61400 0 0 0 0 0 0 0 0 0 PRESSAVG: 61400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61400 CPU: 246.551, 0.00399013/step Wall: 246.551, 0.00399013/step, 0.000443347 hours remaining, 109.554688 MB of memory in use. ENERGY: 61400 395.8912 1217.2768 1854.0263 58.0568 -17.4394 -1161.1075 107.6796 0.0000 1458.2687 3912.6525 161.0698 2454.3837 3930.9028 159.4221 PRESSURE: 61440 0 0 0 0 0 0 0 0 0 GPRESSURE: 61440 0 0 0 0 0 0 0 0 0 PRESSAVG: 61440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61440 CPU: 246.709, 0.0039535/step Wall: 246.709, 0.0039535/step, 0.00039535 hours remaining, 109.554688 MB of memory in use. ENERGY: 61440 395.3110 1231.7096 1852.7115 57.3389 -17.5638 -1161.5495 102.4649 0.0000 1446.9687 3907.3913 159.8217 2460.4226 3924.5346 160.4869 PRESSURE: 61480 0 0 0 0 0 0 0 0 0 GPRESSURE: 61480 0 0 0 0 0 0 0 0 0 PRESSAVG: 61480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61480 CPU: 246.867, 0.00395/step Wall: 246.867, 0.00395/step, 0.000351111 hours remaining, 109.554688 MB of memory in use. ENERGY: 61480 406.4678 1222.2692 1856.0140 58.2706 -16.9720 -1167.6327 106.0467 0.0000 1435.4696 3899.9331 158.5516 2464.4635 3915.5800 159.6185 PRESSURE: 61520 0 0 0 0 0 0 0 0 0 GPRESSURE: 61520 0 0 0 0 0 0 0 0 0 PRESSAVG: 61520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61520 CPU: 247.025, 0.00395098/step Wall: 247.025, 0.00395098/step, 0.000307298 hours remaining, 109.554688 MB of memory in use. ENERGY: 61520 383.0395 1210.2762 1851.1259 55.3668 -16.2763 -1149.1463 109.5067 0.0000 1453.1168 3897.0095 160.5008 2443.8926 3915.0412 158.2939 PRESSURE: 61560 0 0 0 0 0 0 0 0 0 GPRESSURE: 61560 0 0 0 0 0 0 0 0 0 PRESSAVG: 61560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61560 CPU: 247.183, 0.0039505/step Wall: 247.183, 0.00395048/step, 0.000263365 hours remaining, 109.554688 MB of memory in use. ENERGY: 61560 405.1867 1223.5854 1846.3273 60.2169 -17.0918 -1142.5247 100.4251 0.0000 1429.1162 3905.2412 157.8499 2476.1249 3921.2470 159.6861 PRESSURE: 61600 0 0 0 0 0 0 0 0 0 GPRESSURE: 61600 0 0 0 0 0 0 0 0 0 PRESSAVG: 61600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61600 0 0 0 0 0 0 0 0 0 TIMING: 61600 CPU: 247.341, 0.00395025/step Wall: 247.341, 0.00395027/step, 0.00021946 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 61600 399.0752 1230.5768 1857.8101 60.6039 -16.8846 -1178.5160 104.1328 0.0000 1440.7271 3897.5252 159.1323 2456.7982 3914.6634 158.6802 PRESSURE: 61640 0 0 0 0 0 0 0 0 0 GPRESSURE: 61640 0 0 0 0 0 0 0 0 0 PRESSAVG: 61640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61640 0 0 0 0 0 0 0 0 0 TIMING: 61640 CPU: 247.501, 0.0039808/step Wall: 247.501, 0.0039808/step, 0.000176924 hours remaining, 109.554688 MB of memory in use. ENERGY: 61640 398.2553 1216.1987 1868.0180 66.2005 -16.8140 -1167.1530 100.8752 0.0000 1449.8120 3915.3926 160.1358 2465.5806 3930.8910 159.6150 PRESSURE: 61680 0 0 0 0 0 0 0 0 0 GPRESSURE: 61680 0 0 0 0 0 0 0 0 0 PRESSAVG: 61680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61680 0 0 0 0 0 0 0 0 0 TIMING: 61680 CPU: 247.659, 0.00395158/step Wall: 247.659, 0.00395158/step, 0.000131719 hours remaining, 109.554688 MB of memory in use. ENERGY: 61680 378.5961 1230.5764 1876.1885 55.9713 -16.6578 -1167.2296 113.5915 0.0000 1444.2272 3915.2635 159.5189 2471.0363 3932.6426 160.7081 PRESSURE: 61720 0 0 0 0 0 0 0 0 0 GPRESSURE: 61720 0 0 0 0 0 0 0 0 0 PRESSAVG: 61720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61720 0 0 0 0 0 0 0 0 0 TIMING: 61720 CPU: 247.817, 0.00395175/step Wall: 247.817, 0.00395175/step, 8.78166e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 61720 403.6232 1229.2783 1857.5233 59.8557 -15.8264 -1174.4567 117.0693 0.0000 1458.2025 3935.2693 161.0625 2477.0668 3954.1275 159.7800 PRESSURE: 61760 0 0 0 0 0 0 0 0 0 GPRESSURE: 61760 0 0 0 0 0 0 0 0 0 PRESSAVG: 61760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61760 0 0 0 0 0 0 0 0 0 TIMING: 61760 CPU: 247.975, 0.00395325/step Wall: 247.975, 0.00395325/step, 4.3925e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 61760 403.6656 1229.9107 1849.4012 61.4453 -16.2981 -1159.9776 110.5321 0.0000 1454.0102 3932.6894 160.5995 2478.6792 3950.4727 161.2170 PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 PRESSAVG: 61800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61800 0 0 0 0 0 0 0 0 0 TIMING: 61800 CPU: 248.133, 0.00394555/step Wall: 248.133, 0.00394555/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 61800 402.0887 1250.0025 1828.7728 61.6555 -15.4564 -1171.9029 117.8108 0.0000 1467.8298 3940.8008 162.1259 2472.9710 3958.8438 161.4628 TCL: Setting parameter langevintemp to 162 TCL: Running for 600 steps PRESSURE: 61800 0 0 0 0 0 0 0 0 0 GPRESSURE: 61800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 61800 402.0887 1250.0025 1828.7728 61.6555 -15.4564 -1171.9029 117.8108 0.0000 1467.8062 3940.7772 162.1233 2472.9710 3958.1589 162.1233 PRESSURE: 61840 0 0 0 0 0 0 0 0 0 GPRESSURE: 61840 0 0 0 0 0 0 0 0 0 PRESSAVG: 61840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61840 CPU: 248.297, 0.00395835/step Wall: 248.297, 0.00395835/step, 0.000615743 hours remaining, 109.554688 MB of memory in use. ENERGY: 61840 412.2794 1228.2086 1862.8034 55.9741 -16.4697 -1181.0437 110.9009 0.0000 1462.5717 3935.2248 161.5451 2472.6531 3954.5153 160.8338 PRESSURE: 61880 0 0 0 0 0 0 0 0 0 GPRESSURE: 61880 0 0 0 0 0 0 0 0 0 PRESSAVG: 61880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61880 CPU: 248.456, 0.00399365/step Wall: 248.456, 0.00399365/step, 0.00057686 hours remaining, 109.554688 MB of memory in use. ENERGY: 61880 425.1603 1237.3278 1851.9490 54.6490 -16.7838 -1167.2232 103.1655 0.0000 1439.9056 3928.1501 159.0416 2488.2445 3945.1084 160.7154 PRESSURE: 61920 0 0 0 0 0 0 0 0 0 GPRESSURE: 61920 0 0 0 0 0 0 0 0 0 PRESSAVG: 61920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61920 CPU: 248.615, 0.00396023/step Wall: 248.615, 0.00396023/step, 0.00052803 hours remaining, 109.554688 MB of memory in use. ENERGY: 61920 390.9470 1218.4076 1854.2213 63.3200 -16.8628 -1160.1485 104.1554 0.0000 1477.3707 3931.4106 163.1797 2454.0399 3948.5396 160.8269 PRESSURE: 61960 0 0 0 0 0 0 0 0 0 GPRESSURE: 61960 0 0 0 0 0 0 0 0 0 PRESSAVG: 61960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 61960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 61960 CPU: 248.773, 0.0039531/step Wall: 248.773, 0.0039531/step, 0.000483157 hours remaining, 109.554688 MB of memory in use. ENERGY: 61960 429.2491 1249.6129 1833.3499 52.9822 -16.7334 -1166.6371 111.6869 0.0000 1447.8569 3941.3674 159.9198 2493.5105 3958.0378 161.7425 PRESSURE: 62000 0 0 0 0 0 0 0 0 0 GPRESSURE: 62000 0 0 0 0 0 0 0 0 0 PRESSAVG: 62000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62000 CPU: 248.931, 0.00395802/step Wall: 248.931, 0.003958/step, 0.000439778 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62000 421.2782 1180.6514 1859.5301 55.1805 -16.5397 -1136.7488 112.8211 0.0000 1461.7640 3937.9368 161.4559 2476.1728 3957.5638 161.4466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 62000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 62000 WRITING COORDINATES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 62000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 62040 0 0 0 0 0 0 0 0 0 GPRESSURE: 62040 0 0 0 0 0 0 0 0 0 PRESSAVG: 62040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62040 CPU: 249.122, 0.0047697/step Wall: 249.122, 0.00476972/step, 0.000476972 hours remaining, 109.554688 MB of memory in use. ENERGY: 62040 419.1029 1238.0079 1860.9389 58.0582 -17.2950 -1192.9642 108.2657 0.0000 1460.3241 3934.4384 161.2969 2474.1143 3951.9440 161.2299 PRESSURE: 62080 0 0 0 0 0 0 0 0 0 GPRESSURE: 62080 0 0 0 0 0 0 0 0 0 PRESSAVG: 62080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62080 CPU: 249.28, 0.00394868/step Wall: 249.28, 0.00394868/step, 0.000350993 hours remaining, 109.554688 MB of memory in use. ENERGY: 62080 414.9530 1260.6959 1845.5526 56.5408 -16.9772 -1173.5479 106.3074 0.0000 1448.7540 3942.2785 160.0189 2493.5246 3958.8961 160.7005 PRESSURE: 62120 0 0 0 0 0 0 0 0 0 GPRESSURE: 62120 0 0 0 0 0 0 0 0 0 PRESSAVG: 62120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62120 CPU: 249.438, 0.00395038/step Wall: 249.438, 0.00395038/step, 0.000307251 hours remaining, 109.554688 MB of memory in use. ENERGY: 62120 409.9122 1233.0021 1869.3121 59.6545 -16.3458 -1168.7383 106.1721 0.0000 1449.9656 3942.9345 160.1527 2492.9689 3959.3585 162.2007 PRESSURE: 62160 0 0 0 0 0 0 0 0 0 GPRESSURE: 62160 0 0 0 0 0 0 0 0 0 PRESSAVG: 62160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62160 CPU: 249.597, 0.00398462/step Wall: 249.597, 0.00398462/step, 0.000265642 hours remaining, 109.554688 MB of memory in use. ENERGY: 62160 410.0121 1233.6105 1858.8631 54.9875 -16.9186 -1162.3909 104.1899 0.0000 1475.2687 3957.6223 162.9475 2482.3536 3976.1906 161.5340 PRESSURE: 62200 0 0 0 0 0 0 0 0 0 GPRESSURE: 62200 0 0 0 0 0 0 0 0 0 PRESSAVG: 62200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62200 0 0 0 0 0 0 0 0 0 TIMING: 62200 CPU: 249.756, 0.00395368/step Wall: 249.756, 0.00395368/step, 0.000219649 hours remaining, 109.554688 MB of memory in use. ENERGY: 62200 420.4043 1241.5370 1874.3136 58.1043 -17.1272 -1175.5118 105.4420 0.0000 1446.9703 3954.1325 159.8219 2507.1623 3972.9648 163.5122 PRESSURE: 62240 0 0 0 0 0 0 0 0 0 GPRESSURE: 62240 0 0 0 0 0 0 0 0 0 PRESSAVG: 62240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62240 0 0 0 0 0 0 0 0 0 TIMING: 62240 CPU: 249.914, 0.00395072/step Wall: 249.914, 0.00395072/step, 0.000175588 hours remaining, 109.554688 MB of memory in use. ENERGY: 62240 417.6609 1230.9207 1836.9834 57.9195 -17.1749 -1146.3314 101.1106 0.0000 1473.3591 3954.4477 162.7366 2481.0886 3971.7213 162.0630 PRESSURE: 62280 0 0 0 0 0 0 0 0 0 GPRESSURE: 62280 0 0 0 0 0 0 0 0 0 PRESSAVG: 62280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62280 0 0 0 0 0 0 0 0 0 TIMING: 62280 CPU: 250.072, 0.00395108/step Wall: 250.072, 0.00395108/step, 0.000131703 hours remaining, 109.554688 MB of memory in use. ENERGY: 62280 421.1302 1261.2644 1830.3290 58.9960 -16.8420 -1196.8384 109.5940 0.0000 1486.0310 3953.6642 164.1363 2467.6331 3972.5945 162.1708 PRESSURE: 62320 0 0 0 0 0 0 0 0 0 GPRESSURE: 62320 0 0 0 0 0 0 0 0 0 PRESSAVG: 62320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62320 0 0 0 0 0 0 0 0 0 TIMING: 62320 CPU: 250.23, 0.0039513/step Wall: 250.23, 0.0039513/step, 8.78066e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 62320 402.7665 1236.5339 1846.8986 59.4258 -16.3491 -1162.6122 108.1013 0.0000 1485.7178 3960.4825 164.1017 2474.7647 3978.8396 162.6585 PRESSURE: 62360 0 0 0 0 0 0 0 0 0 GPRESSURE: 62360 0 0 0 0 0 0 0 0 0 PRESSAVG: 62360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62360 0 0 0 0 0 0 0 0 0 TIMING: 62360 CPU: 250.388, 0.00395195/step Wall: 250.388, 0.00395195/step, 4.39105e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 62360 427.5408 1249.8845 1853.3817 57.1014 -17.1139 -1176.4955 98.0296 0.0000 1474.7859 3967.1145 162.8942 2492.3286 3983.9149 162.6939 PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 PRESSAVG: 62400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62400 0 0 0 0 0 0 0 0 0 TIMING: 62400 CPU: 250.547, 0.0039826/step Wall: 250.547, 0.0039826/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62400 428.0956 1229.1709 1872.2538 61.1375 -17.1657 -1151.2293 110.1821 0.0000 1446.0431 3978.4880 159.7195 2532.4449 3994.8633 163.0918 TCL: Setting parameter langevintemp to 163 TCL: Running for 600 steps PRESSURE: 62400 0 0 0 0 0 0 0 0 0 GPRESSURE: 62400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62400 428.0956 1229.1709 1872.2538 61.1375 -17.1657 -1151.2293 110.1821 0.0000 1446.0211 3978.4661 159.7171 2532.4449 3994.9054 159.7171 PRESSURE: 62440 0 0 0 0 0 0 0 0 0 GPRESSURE: 62440 0 0 0 0 0 0 0 0 0 PRESSAVG: 62440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62440 CPU: 250.711, 0.00394975/step Wall: 250.711, 0.00394975/step, 0.000614405 hours remaining, 109.554688 MB of memory in use. ENERGY: 62440 440.4308 1232.5804 1859.0950 63.4477 -17.5898 -1190.6540 113.3408 0.0000 1490.2268 3990.8776 164.5997 2500.6508 4008.9489 163.9213 PRESSURE: 62480 0 0 0 0 0 0 0 0 0 GPRESSURE: 62480 0 0 0 0 0 0 0 0 0 PRESSAVG: 62480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62480 CPU: 250.869, 0.003951/step Wall: 250.869, 0.003951/step, 0.0005707 hours remaining, 109.554688 MB of memory in use. ENERGY: 62480 428.0457 1246.1793 1871.3686 58.4936 -17.0593 -1161.6677 112.7359 0.0000 1453.9145 3992.0106 160.5889 2538.0961 4008.0411 164.4970 PRESSURE: 62520 0 0 0 0 0 0 0 0 0 GPRESSURE: 62520 0 0 0 0 0 0 0 0 0 PRESSAVG: 62520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62520 CPU: 251.027, 0.00394895/step Wall: 251.027, 0.00394895/step, 0.000526527 hours remaining, 109.554688 MB of memory in use. ENERGY: 62520 408.8011 1235.9126 1874.5714 58.1086 -17.0193 -1168.8220 115.4040 0.0000 1492.0678 3999.0242 164.8030 2506.9565 4016.9394 163.9566 PRESSURE: 62560 0 0 0 0 0 0 0 0 0 GPRESSURE: 62560 0 0 0 0 0 0 0 0 0 PRESSAVG: 62560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62560 CPU: 251.185, 0.003954/step Wall: 251.185, 0.003954/step, 0.000483267 hours remaining, 109.554688 MB of memory in use. ENERGY: 62560 396.8542 1255.5188 1861.0121 56.8485 -16.9060 -1174.6485 113.9391 0.0000 1507.1996 3999.8177 166.4744 2492.6181 4018.9881 163.9247 PRESSURE: 62600 0 0 0 0 0 0 0 0 0 GPRESSURE: 62600 0 0 0 0 0 0 0 0 0 PRESSAVG: 62600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62600 CPU: 251.343, 0.0039527/step Wall: 251.343, 0.0039527/step, 0.000439189 hours remaining, 109.554688 MB of memory in use. ENERGY: 62600 416.6066 1244.2666 1848.4860 55.7520 -16.6036 -1169.9300 106.3528 0.0000 1504.5714 3989.5019 166.1841 2484.9304 4007.9032 164.5075 PRESSURE: 62640 0 0 0 0 0 0 0 0 0 GPRESSURE: 62640 0 0 0 0 0 0 0 0 0 PRESSAVG: 62640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62640 CPU: 251.502, 0.0039844/step Wall: 251.502, 0.0039844/step, 0.00039844 hours remaining, 109.554688 MB of memory in use. ENERGY: 62640 423.6497 1242.4435 1841.4154 58.9729 -16.3971 -1167.9881 103.2492 0.0000 1509.3932 3994.7387 166.7167 2485.3456 4013.9898 164.0171 PRESSURE: 62680 0 0 0 0 0 0 0 0 0 GPRESSURE: 62680 0 0 0 0 0 0 0 0 0 PRESSAVG: 62680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62680 CPU: 251.66, 0.00395165/step Wall: 251.66, 0.00395165/step, 0.000351258 hours remaining, 109.554688 MB of memory in use. ENERGY: 62680 404.5907 1280.6089 1849.8195 61.9787 -16.0706 -1180.6859 107.4205 0.0000 1492.7464 4000.4081 164.8780 2507.6617 4019.4666 165.0269 PRESSURE: 62720 0 0 0 0 0 0 0 0 0 GPRESSURE: 62720 0 0 0 0 0 0 0 0 0 PRESSAVG: 62720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62720 CPU: 251.818, 0.00395155/step Wall: 251.818, 0.00395155/step, 0.000307343 hours remaining, 109.554688 MB of memory in use. ENERGY: 62720 419.8436 1227.9967 1867.1033 55.4002 -16.0402 -1143.2435 109.7381 0.0000 1493.0720 4013.8701 164.9140 2520.7981 4032.4690 164.4221 PRESSURE: 62760 0 0 0 0 0 0 0 0 0 GPRESSURE: 62760 0 0 0 0 0 0 0 0 0 PRESSAVG: 62760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 62760 CPU: 251.976, 0.00395018/step Wall: 251.976, 0.00395018/step, 0.000263345 hours remaining, 109.554688 MB of memory in use. ENERGY: 62760 412.3037 1246.5850 1857.1622 66.1994 -16.0512 -1168.9322 108.6571 0.0000 1499.9807 4005.9049 165.6770 2505.9242 4023.6442 165.7327 PRESSURE: 62800 0 0 0 0 0 0 0 0 0 GPRESSURE: 62800 0 0 0 0 0 0 0 0 0 PRESSAVG: 62800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62800 0 0 0 0 0 0 0 0 0 TIMING: 62800 CPU: 252.135, 0.0039529/step Wall: 252.135, 0.0039529/step, 0.000219605 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 62800 448.0077 1243.7191 1841.7515 59.9868 -16.2280 -1183.2130 113.0574 0.0000 1497.3572 4004.4387 165.3873 2507.0815 4021.8145 164.4747 PRESSURE: 62840 0 0 0 0 0 0 0 0 0 GPRESSURE: 62840 0 0 0 0 0 0 0 0 0 PRESSAVG: 62840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62840 0 0 0 0 0 0 0 0 0 TIMING: 62840 CPU: 252.293, 0.00395308/step Wall: 252.293, 0.00395308/step, 0.000175692 hours remaining, 109.554688 MB of memory in use. ENERGY: 62840 416.3528 1227.9955 1857.9114 66.9547 -16.6845 -1146.8082 119.1525 0.0000 1477.7039 4002.5782 163.2165 2524.8743 4021.5357 164.8078 PRESSURE: 62880 0 0 0 0 0 0 0 0 0 GPRESSURE: 62880 0 0 0 0 0 0 0 0 0 PRESSAVG: 62880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62880 0 0 0 0 0 0 0 0 0 TIMING: 62880 CPU: 252.451, 0.0039697/step Wall: 252.451, 0.0039697/step, 0.000132323 hours remaining, 109.554688 MB of memory in use. ENERGY: 62880 401.6406 1252.3419 1871.4738 55.4988 -16.3963 -1164.2350 114.8484 0.0000 1486.7356 4001.9076 164.2141 2515.1720 4020.3097 164.3236 PRESSURE: 62920 0 0 0 0 0 0 0 0 0 GPRESSURE: 62920 0 0 0 0 0 0 0 0 0 PRESSAVG: 62920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62920 0 0 0 0 0 0 0 0 0 TIMING: 62920 CPU: 252.61, 0.00396918/step Wall: 252.61, 0.00396918/step, 8.8204e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 62920 407.1487 1226.3935 1867.5255 68.4131 -15.8812 -1138.7998 113.7786 0.0000 1490.5746 4019.1530 164.6381 2528.5784 4036.9025 165.3113 PRESSURE: 62960 0 0 0 0 0 0 0 0 0 GPRESSURE: 62960 0 0 0 0 0 0 0 0 0 PRESSAVG: 62960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 62960 0 0 0 0 0 0 0 0 0 TIMING: 62960 CPU: 252.768, 0.00395193/step Wall: 252.768, 0.00395193/step, 4.39103e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 62960 400.8702 1282.1834 1870.9838 59.8259 -16.6295 -1185.3570 118.6765 0.0000 1487.7712 4018.3245 164.3285 2530.5533 4036.0276 165.8600 PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 PRESSAVG: 63000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63000 0 0 0 0 0 0 0 0 0 TIMING: 63000 CPU: 252.926, 0.0039508/step Wall: 252.926, 0.0039508/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 63000 416.7597 1228.6496 1846.6578 73.5752 -16.6571 -1156.9374 114.4130 0.0000 1510.1151 4016.5758 166.7964 2506.4607 4035.3154 166.3652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 63000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 63000 WRITING COORDINATES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 63000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 164 TCL: Running for 600 steps PRESSURE: 63000 0 0 0 0 0 0 0 0 0 GPRESSURE: 63000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 63000 416.7597 1228.6496 1846.6578 73.5752 -16.6571 -1156.9374 114.4130 0.0000 1510.0928 4016.5535 166.7940 2506.4608 4034.8157 166.7940 PRESSURE: 63040 0 0 0 0 0 0 0 0 0 GPRESSURE: 63040 0 0 0 0 0 0 0 0 0 PRESSAVG: 63040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63040 CPU: 253.127, 0.00395592/step Wall: 253.127, 0.00395592/step, 0.000615366 hours remaining, 109.554688 MB of memory in use. ENERGY: 63040 435.6747 1252.9463 1859.4361 66.9967 -17.5442 -1159.9544 107.1987 0.0000 1474.4895 4019.2434 162.8615 2544.7539 4035.5334 165.1823 PRESSURE: 63080 0 0 0 0 0 0 0 0 0 GPRESSURE: 63080 0 0 0 0 0 0 0 0 0 PRESSAVG: 63080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63080 CPU: 253.285, 0.00395025/step Wall: 253.285, 0.00395025/step, 0.000570592 hours remaining, 109.554688 MB of memory in use. ENERGY: 63080 399.4063 1257.1004 1873.3315 61.4672 -16.7725 -1166.0907 108.7701 0.0000 1487.5199 4004.7322 164.3007 2517.2123 4021.6229 165.6954 PRESSURE: 63120 0 0 0 0 0 0 0 0 0 GPRESSURE: 63120 0 0 0 0 0 0 0 0 0 PRESSAVG: 63120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63120 CPU: 253.443, 0.00395235/step Wall: 253.443, 0.00395232/step, 0.000526977 hours remaining, 109.554688 MB of memory in use. ENERGY: 63120 421.2295 1233.6578 1867.1422 54.8915 -16.3481 -1168.3270 107.5276 0.0000 1504.6654 4004.4389 166.1945 2499.7735 4023.6248 164.1219 PRESSURE: 63160 0 0 0 0 0 0 0 0 0 GPRESSURE: 63160 0 0 0 0 0 0 0 0 0 PRESSAVG: 63160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63160 CPU: 253.602, 0.00397672/step Wall: 253.602, 0.00397675/step, 0.000486047 hours remaining, 109.554688 MB of memory in use. ENERGY: 63160 404.6670 1213.9334 1873.2672 66.0569 -17.2447 -1135.8583 110.8808 0.0000 1485.1133 4000.8156 164.0349 2515.7023 4019.1263 164.5135 PRESSURE: 63200 0 0 0 0 0 0 0 0 0 GPRESSURE: 63200 0 0 0 0 0 0 0 0 0 PRESSAVG: 63200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63200 CPU: 253.76, 0.00395303/step Wall: 253.76, 0.00395303/step, 0.000439225 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63200 411.1998 1265.7985 1848.1648 62.5640 -16.2704 -1151.5396 110.8172 0.0000 1473.2457 4003.9800 162.7241 2530.7342 4020.1964 165.2102 PRESSURE: 63240 0 0 0 0 0 0 0 0 0 GPRESSURE: 63240 0 0 0 0 0 0 0 0 0 PRESSAVG: 63240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63240 CPU: 253.918, 0.00395287/step Wall: 253.918, 0.00395287/step, 0.000395287 hours remaining, 109.554688 MB of memory in use. ENERGY: 63240 424.9227 1245.9620 1850.7705 62.9316 -15.9929 -1171.8035 111.5170 0.0000 1484.5506 3992.8578 163.9727 2508.3072 4009.4025 164.0892 PRESSURE: 63280 0 0 0 0 0 0 0 0 0 GPRESSURE: 63280 0 0 0 0 0 0 0 0 0 PRESSAVG: 63280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63280 CPU: 254.076, 0.00395578/step Wall: 254.076, 0.00395578/step, 0.000351624 hours remaining, 109.554688 MB of memory in use. ENERGY: 63280 403.0864 1262.2916 1851.9360 62.4040 -16.7582 -1165.9499 106.6701 0.0000 1468.8581 3972.5382 162.2395 2503.6801 3988.9088 163.1662 PRESSURE: 63320 0 0 0 0 0 0 0 0 0 GPRESSURE: 63320 0 0 0 0 0 0 0 0 0 PRESSAVG: 63320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63320 CPU: 254.234, 0.00395607/step Wall: 254.234, 0.00395607/step, 0.000307695 hours remaining, 109.554688 MB of memory in use. ENERGY: 63320 399.8060 1255.5202 1856.1611 61.8178 -17.1702 -1161.0454 109.1191 0.0000 1456.0794 3960.2879 160.8280 2504.2085 3977.8549 163.3398 PRESSURE: 63360 0 0 0 0 0 0 0 0 0 GPRESSURE: 63360 0 0 0 0 0 0 0 0 0 PRESSAVG: 63360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63360 CPU: 254.392, 0.00395142/step Wall: 254.392, 0.00395142/step, 0.000263428 hours remaining, 109.554688 MB of memory in use. ENERGY: 63360 388.8654 1218.3547 1856.4302 55.7636 -16.0036 -1154.4417 115.0673 0.0000 1496.1235 3960.1593 165.2510 2464.0359 3977.9836 163.5568 PRESSURE: 63400 0 0 0 0 0 0 0 0 0 GPRESSURE: 63400 0 0 0 0 0 0 0 0 0 PRESSAVG: 63400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63400 0 0 0 0 0 0 0 0 0 TIMING: 63400 CPU: 254.552, 0.00398721/step Wall: 254.552, 0.00398718/step, 0.00022151 hours remaining, 109.554688 MB of memory in use. ENERGY: 63400 413.5379 1197.2726 1836.2865 70.9106 -16.9690 -1134.2594 110.1141 0.0000 1472.4846 3949.3778 162.6400 2476.8932 3967.9373 162.7025 PRESSURE: 63440 0 0 0 0 0 0 0 0 0 GPRESSURE: 63440 0 0 0 0 0 0 0 0 0 PRESSAVG: 63440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63440 0 0 0 0 0 0 0 0 0 TIMING: 63440 CPU: 254.71, 0.00395193/step Wall: 254.71, 0.00395195/step, 0.000175642 hours remaining, 109.554688 MB of memory in use. ENERGY: 63440 427.4054 1226.8846 1852.9013 60.1654 -16.5330 -1192.4769 115.6546 0.0000 1471.8243 3945.8257 162.5671 2474.0014 3964.7410 161.7937 PRESSURE: 63480 0 0 0 0 0 0 0 0 0 GPRESSURE: 63480 0 0 0 0 0 0 0 0 0 PRESSAVG: 63480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63480 0 0 0 0 0 0 0 0 0 TIMING: 63480 CPU: 254.868, 0.0039502/step Wall: 254.868, 0.0039502/step, 0.000131673 hours remaining, 109.554688 MB of memory in use. ENERGY: 63480 410.5488 1216.7935 1845.5830 59.9098 -17.0756 -1162.6679 117.6503 0.0000 1489.2114 3959.9532 164.4875 2470.7418 3978.3984 161.9503 PRESSURE: 63520 0 0 0 0 0 0 0 0 0 GPRESSURE: 63520 0 0 0 0 0 0 0 0 0 PRESSAVG: 63520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63520 0 0 0 0 0 0 0 0 0 TIMING: 63520 CPU: 255.026, 0.0039544/step Wall: 255.026, 0.0039544/step, 8.78755e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 63520 399.1388 1229.0386 1863.0619 63.3935 -17.1423 -1153.1270 110.2806 0.0000 1465.2814 3959.9255 161.8444 2494.6441 3977.2846 162.3664 PRESSURE: 63560 0 0 0 0 0 0 0 0 0 GPRESSURE: 63560 0 0 0 0 0 0 0 0 0 PRESSAVG: 63560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63560 0 0 0 0 0 0 0 0 0 TIMING: 63560 CPU: 255.184, 0.00395581/step Wall: 255.184, 0.00395581/step, 4.39534e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 63560 401.3093 1249.2355 1849.8507 59.6988 -17.4013 -1148.8228 111.3335 0.0000 1464.4285 3969.6321 161.7502 2505.2036 3987.0745 163.4291 PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 PRESSAVG: 63600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63600 0 0 0 0 0 0 0 0 0 TIMING: 63600 CPU: 255.342, 0.00394592/step Wall: 255.342, 0.00394592/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63600 415.7721 1265.7280 1851.2807 64.9578 -17.2700 -1158.1693 117.8572 0.0000 1438.1087 3978.2652 158.8431 2540.1564 3995.5746 162.7272 TCL: Setting parameter langevintemp to 165 TCL: Running for 600 steps PRESSURE: 63600 0 0 0 0 0 0 0 0 0 GPRESSURE: 63600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 63600 415.7721 1265.7280 1851.2807 64.9578 -17.2700 -1158.1693 117.8572 0.0000 1438.0846 3978.2410 158.8404 2540.1564 3994.6469 158.8404 PRESSURE: 63640 0 0 0 0 0 0 0 0 0 GPRESSURE: 63640 0 0 0 0 0 0 0 0 0 PRESSAVG: 63640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63640 CPU: 255.51, 0.0040433/step Wall: 255.51, 0.0040433/step, 0.000628959 hours remaining, 109.554688 MB of memory in use. ENERGY: 63640 398.9125 1208.7731 1858.0565 69.2057 -16.5735 -1159.0538 115.5042 0.0000 1503.8921 3978.7168 166.1091 2474.8246 3999.6287 163.7090 PRESSURE: 63680 0 0 0 0 0 0 0 0 0 GPRESSURE: 63680 0 0 0 0 0 0 0 0 0 PRESSAVG: 63680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63680 CPU: 255.668, 0.00395175/step Wall: 255.668, 0.00395175/step, 0.000570808 hours remaining, 109.554688 MB of memory in use. ENERGY: 63680 394.8150 1244.0514 1855.3042 61.3077 -16.6413 -1162.7109 112.5843 0.0000 1480.8160 3969.5264 163.5603 2488.7104 3987.6060 163.1406 PRESSURE: 63720 0 0 0 0 0 0 0 0 0 GPRESSURE: 63720 0 0 0 0 0 0 0 0 0 PRESSAVG: 63720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63720 CPU: 255.826, 0.00395458/step Wall: 255.826, 0.00395458/step, 0.000527277 hours remaining, 109.554688 MB of memory in use. ENERGY: 63720 418.8636 1244.3014 1858.9702 62.0520 -15.7981 -1181.1085 106.5986 0.0000 1473.7632 3967.6423 162.7812 2493.8792 3984.6379 162.8173 PRESSURE: 63760 0 0 0 0 0 0 0 0 0 GPRESSURE: 63760 0 0 0 0 0 0 0 0 0 PRESSAVG: 63760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63760 CPU: 255.984, 0.00395227/step Wall: 255.984, 0.00395227/step, 0.000483055 hours remaining, 109.554688 MB of memory in use. ENERGY: 63760 412.4684 1258.3257 1865.9952 57.0459 -15.8559 -1189.6424 109.8624 0.0000 1475.7196 3973.9189 162.9973 2498.1993 3990.2645 163.1154 PRESSURE: 63800 0 0 0 0 0 0 0 0 0 GPRESSURE: 63800 0 0 0 0 0 0 0 0 0 PRESSAVG: 63800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63800 CPU: 256.142, 0.00395353/step Wall: 256.142, 0.00395353/step, 0.000439281 hours remaining, 109.554688 MB of memory in use. ENERGY: 63800 411.1657 1236.3657 1862.7776 65.5133 -17.0043 -1180.5112 109.8025 0.0000 1486.0406 3974.1499 164.1373 2488.1093 3992.2873 163.3531 PRESSURE: 63840 0 0 0 0 0 0 0 0 0 GPRESSURE: 63840 0 0 0 0 0 0 0 0 0 PRESSAVG: 63840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63840 CPU: 256.3, 0.00395035/step Wall: 256.3, 0.00395035/step, 0.000395035 hours remaining, 109.554688 MB of memory in use. ENERGY: 63840 407.5008 1231.3024 1862.0331 63.4447 -16.5948 -1159.8679 111.3099 0.0000 1485.1557 3984.2839 164.0396 2499.1282 4001.9170 164.2093 PRESSURE: 63880 0 0 0 0 0 0 0 0 0 GPRESSURE: 63880 0 0 0 0 0 0 0 0 0 PRESSAVG: 63880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63880 CPU: 256.458, 0.00395312/step Wall: 256.458, 0.00395312/step, 0.000351389 hours remaining, 109.554688 MB of memory in use. ENERGY: 63880 412.1252 1229.7283 1838.2807 64.9346 -16.4416 -1156.3090 116.3624 0.0000 1498.0304 3986.7110 165.4616 2488.6806 4004.6920 162.5316 PRESSURE: 63920 0 0 0 0 0 0 0 0 0 GPRESSURE: 63920 0 0 0 0 0 0 0 0 0 PRESSAVG: 63920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63920 CPU: 256.618, 0.0039894/step Wall: 256.618, 0.0039894/step, 0.000310287 hours remaining, 109.554688 MB of memory in use. ENERGY: 63920 428.0798 1230.7784 1870.7459 61.4340 -17.2133 -1167.9057 115.3590 0.0000 1471.7542 3993.0322 162.5593 2521.2780 4011.0231 164.6669 PRESSURE: 63960 0 0 0 0 0 0 0 0 0 GPRESSURE: 63960 0 0 0 0 0 0 0 0 0 PRESSAVG: 63960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 63960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 63960 CPU: 256.776, 0.00395108/step Wall: 256.776, 0.00395108/step, 0.000263405 hours remaining, 109.554688 MB of memory in use. ENERGY: 63960 393.2785 1227.1030 1873.2500 63.3738 -16.5947 -1159.6002 110.5475 0.0000 1502.8719 3994.2298 165.9964 2491.3579 4011.2684 164.8653 PRESSURE: 64000 0 0 0 0 0 0 0 0 0 GPRESSURE: 64000 0 0 0 0 0 0 0 0 0 PRESSAVG: 64000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64000 0 0 0 0 0 0 0 0 0 TIMING: 64000 CPU: 256.934, 0.00395765/step Wall: 256.934, 0.00395765/step, 0.000219869 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64000 425.6972 1242.3964 1848.6915 62.3502 -17.5492 -1155.9288 115.9532 0.0000 1477.8937 3999.5041 163.2375 2521.6105 4016.9453 165.0949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 64000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 64000 WRITING COORDINATES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 64000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 64040 0 0 0 0 0 0 0 0 0 GPRESSURE: 64040 0 0 0 0 0 0 0 0 0 PRESSAVG: 64040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64040 0 0 0 0 0 0 0 0 0 TIMING: 64040 CPU: 257.13, 0.0048963/step Wall: 257.13, 0.0048963/step, 0.000217613 hours remaining, 109.554688 MB of memory in use. ENERGY: 64040 414.0828 1238.5625 1862.5609 57.7060 -16.7771 -1159.3104 114.9236 0.0000 1485.0303 3996.7785 164.0257 2511.7483 4015.7462 163.8369 PRESSURE: 64080 0 0 0 0 0 0 0 0 0 GPRESSURE: 64080 0 0 0 0 0 0 0 0 0 PRESSAVG: 64080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64080 0 0 0 0 0 0 0 0 0 TIMING: 64080 CPU: 257.288, 0.00394965/step Wall: 257.288, 0.00394965/step, 0.000131655 hours remaining, 109.554688 MB of memory in use. ENERGY: 64080 412.9329 1242.3050 1870.6107 64.3530 -17.3022 -1178.3227 113.6312 0.0000 1468.4235 3976.6314 162.1915 2508.2079 3995.0188 163.8078 PRESSURE: 64120 0 0 0 0 0 0 0 0 0 GPRESSURE: 64120 0 0 0 0 0 0 0 0 0 PRESSAVG: 64120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64120 0 0 0 0 0 0 0 0 0 TIMING: 64120 CPU: 257.446, 0.00395155/step Wall: 257.446, 0.00395155/step, 8.78122e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 64120 415.6637 1226.2823 1856.4852 65.7457 -16.7020 -1157.9608 107.8036 0.0000 1484.6952 3982.0128 163.9887 2497.3176 3999.8445 163.6716 PRESSURE: 64160 0 0 0 0 0 0 0 0 0 GPRESSURE: 64160 0 0 0 0 0 0 0 0 0 PRESSAVG: 64160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64160 0 0 0 0 0 0 0 0 0 TIMING: 64160 CPU: 257.606, 0.0039877/step Wall: 257.606, 0.0039877/step, 4.43078e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 64160 407.8274 1230.3663 1868.8167 65.4884 -17.0694 -1166.6458 112.3947 0.0000 1482.7811 3983.9594 163.7773 2501.1783 4000.6850 164.7523 LDB: ============= START OF LOAD BALANCING ============== 260.135 LDB: ============== END OF LOAD BALANCING =============== 260.135 LDB: =============== DONE WITH MIGRATION ================ 260.135 PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 PRESSAVG: 64200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64200 0 0 0 0 0 0 0 0 0 TIMING: 64200 CPU: 257.764, 0.00395028/step Wall: 257.764, 0.00395028/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 64200 403.0716 1251.8634 1858.7731 55.7908 -17.8133 -1153.0577 118.0950 0.0000 1471.2046 3987.9274 162.4986 2516.7229 4006.7604 163.2974 TCL: Setting parameter langevintemp to 166 TCL: Running for 600 steps PRESSURE: 64200 0 0 0 0 0 0 0 0 0 GPRESSURE: 64200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 64200 403.0716 1251.8634 1858.7731 55.7908 -17.8133 -1153.0577 118.0950 0.0000 1471.1836 3987.9065 162.4963 2516.7229 4006.2030 162.4963 PRESSURE: 64240 0 0 0 0 0 0 0 0 0 GPRESSURE: 64240 0 0 0 0 0 0 0 0 0 PRESSAVG: 64240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64240 CPU: 257.928, 0.00395612/step Wall: 257.928, 0.00395615/step, 0.000615401 hours remaining, 109.554688 MB of memory in use. ENERGY: 64240 389.9128 1265.6064 1869.7540 57.7604 -17.0371 -1172.3534 120.5197 0.0000 1484.4468 3998.6096 163.9613 2514.1628 4017.0265 163.1922 PRESSURE: 64280 0 0 0 0 0 0 0 0 0 GPRESSURE: 64280 0 0 0 0 0 0 0 0 0 PRESSAVG: 64280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64280 CPU: 258.086, 0.00396042/step Wall: 258.086, 0.00396042/step, 0.000572061 hours remaining, 109.554688 MB of memory in use. ENERGY: 64280 425.1951 1225.4627 1860.9633 61.8487 -17.2954 -1176.1879 115.3705 0.0000 1499.7214 3995.0784 165.6484 2495.3571 4012.5705 165.6968 LDB: ============= START OF LOAD BALANCING ============== 260.533 LDB: ============== END OF LOAD BALANCING =============== 260.533 LDB: =============== DONE WITH MIGRATION ================ 260.533 PRESSURE: 64320 0 0 0 0 0 0 0 0 0 GPRESSURE: 64320 0 0 0 0 0 0 0 0 0 PRESSAVG: 64320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64320 CPU: 258.244, 0.00395643/step Wall: 258.244, 0.00395643/step, 0.000527523 hours remaining, 109.554688 MB of memory in use. ENERGY: 64320 409.4527 1231.2024 1850.7342 68.7039 -17.4815 -1163.0026 118.8600 0.0000 1495.4978 3993.9669 165.1819 2498.4691 4012.6905 164.2489 PRESSURE: 64360 0 0 0 0 0 0 0 0 0 GPRESSURE: 64360 0 0 0 0 0 0 0 0 0 PRESSAVG: 64360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64360 CPU: 258.402, 0.00395012/step Wall: 258.402, 0.00395012/step, 0.000482793 hours remaining, 109.554688 MB of memory in use. ENERGY: 64360 415.3635 1245.4481 1869.8289 71.0716 -16.7192 -1185.1268 114.3727 0.0000 1483.8889 3998.1276 163.8997 2514.2387 4016.4502 164.4360 PRESSURE: 64400 0 0 0 0 0 0 0 0 0 GPRESSURE: 64400 0 0 0 0 0 0 0 0 0 PRESSAVG: 64400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64400 CPU: 258.562, 0.00399747/step Wall: 258.562, 0.00399747/step, 0.000444164 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64400 424.1228 1246.3763 1852.1262 54.6771 -16.4202 -1158.2363 108.1490 0.0000 1479.2569 3990.0519 163.3880 2510.7950 4007.5744 164.1988 PRESSURE: 64440 0 0 0 0 0 0 0 0 0 GPRESSURE: 64440 0 0 0 0 0 0 0 0 0 PRESSAVG: 64440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64440 CPU: 258.72, 0.00395248/step Wall: 258.72, 0.00395248/step, 0.000395248 hours remaining, 109.554688 MB of memory in use. ENERGY: 64440 388.8283 1268.1371 1844.2320 56.1467 -16.0751 -1162.5928 102.8498 0.0000 1519.3032 4000.8291 167.8113 2481.5259 4019.7873 164.8370 PRESSURE: 64480 0 0 0 0 0 0 0 0 0 GPRESSURE: 64480 0 0 0 0 0 0 0 0 0 PRESSAVG: 64480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64480 CPU: 258.878, 0.00395112/step Wall: 258.878, 0.00395112/step, 0.000351211 hours remaining, 109.554688 MB of memory in use. ENERGY: 64480 421.4172 1255.1262 1867.4484 67.0045 -15.8731 -1166.8255 103.1707 0.0000 1482.2878 4013.7561 163.7228 2531.4684 4032.0785 164.7333 PRESSURE: 64520 0 0 0 0 0 0 0 0 0 GPRESSURE: 64520 0 0 0 0 0 0 0 0 0 PRESSAVG: 64520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64520 CPU: 259.036, 0.00395183/step Wall: 259.036, 0.00395183/step, 0.000307365 hours remaining, 109.554688 MB of memory in use. ENERGY: 64520 427.4011 1215.8338 1863.9517 62.0175 -17.3877 -1165.9357 111.2637 0.0000 1513.0865 4010.2310 167.1246 2497.1445 4029.2206 165.5340 PRESSURE: 64560 0 0 0 0 0 0 0 0 0 GPRESSURE: 64560 0 0 0 0 0 0 0 0 0 PRESSAVG: 64560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64560 CPU: 259.194, 0.00395217/step Wall: 259.194, 0.00395217/step, 0.000263478 hours remaining, 109.554688 MB of memory in use. ENERGY: 64560 430.5880 1228.7059 1860.7712 56.8495 -16.3052 -1171.5291 111.6468 0.0000 1521.3206 4022.0478 168.0341 2500.7272 4040.7066 165.8706 PRESSURE: 64600 0 0 0 0 0 0 0 0 0 GPRESSURE: 64600 0 0 0 0 0 0 0 0 0 PRESSAVG: 64600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64600 0 0 0 0 0 0 0 0 0 TIMING: 64600 CPU: 259.352, 0.00395108/step Wall: 259.352, 0.00395108/step, 0.000219504 hours remaining, 109.554688 MB of memory in use. ENERGY: 64600 414.6508 1254.9885 1848.6333 66.5380 -15.9737 -1174.0566 106.0624 0.0000 1513.3042 4014.1468 167.1487 2500.8426 4033.7789 165.7607 PRESSURE: 64640 0 0 0 0 0 0 0 0 0 GPRESSURE: 64640 0 0 0 0 0 0 0 0 0 PRESSAVG: 64640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64640 0 0 0 0 0 0 0 0 0 TIMING: 64640 CPU: 259.512, 0.0039942/step Wall: 259.512, 0.0039942/step, 0.00017752 hours remaining, 109.554688 MB of memory in use. ENERGY: 64640 434.3280 1250.8586 1858.7936 66.2726 -16.2024 -1182.3727 108.3975 0.0000 1506.9749 4027.0500 166.4496 2520.0751 4044.8874 165.8770 PRESSURE: 64680 0 0 0 0 0 0 0 0 0 GPRESSURE: 64680 0 0 0 0 0 0 0 0 0 PRESSAVG: 64680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64680 0 0 0 0 0 0 0 0 0 TIMING: 64680 CPU: 259.67, 0.00395205/step Wall: 259.67, 0.00395205/step, 0.000131735 hours remaining, 109.554688 MB of memory in use. ENERGY: 64680 404.2836 1253.5482 1861.5931 65.2293 -15.4947 -1187.3767 104.5210 0.0000 1541.5419 4027.8457 170.2676 2486.3038 4047.5290 167.0686 PRESSURE: 64720 0 0 0 0 0 0 0 0 0 GPRESSURE: 64720 0 0 0 0 0 0 0 0 0 PRESSAVG: 64720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64720 0 0 0 0 0 0 0 0 0 TIMING: 64720 CPU: 259.828, 0.0039512/step Wall: 259.828, 0.0039512/step, 8.78045e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 64720 418.4780 1257.8823 1854.0191 68.3454 -15.7127 -1153.9151 109.3835 0.0000 1475.6742 4014.1548 162.9923 2538.4805 4032.3689 165.5627 PRESSURE: 64760 0 0 0 0 0 0 0 0 0 GPRESSURE: 64760 0 0 0 0 0 0 0 0 0 PRESSAVG: 64760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64760 0 0 0 0 0 0 0 0 0 TIMING: 64760 CPU: 259.986, 0.0039523/step Wall: 259.986, 0.00395227/step, 4.39141e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 64760 422.3981 1236.6994 1843.6187 64.6197 -16.8441 -1166.1324 100.8870 0.0000 1534.8786 4020.1248 169.5316 2485.2462 4040.1951 165.8202 PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 PRESSAVG: 64800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64800 0 0 0 0 0 0 0 0 0 TIMING: 64800 CPU: 260.144, 0.0039446/step Wall: 260.144, 0.00394463/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64800 426.4724 1240.2614 1870.0918 56.3408 -16.3775 -1169.4357 112.4991 0.0000 1511.1648 4031.0171 166.9124 2519.8523 4049.2280 165.9100 TCL: Setting parameter langevintemp to 167 TCL: Running for 600 steps PRESSURE: 64800 0 0 0 0 0 0 0 0 0 GPRESSURE: 64800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 64800 426.4724 1240.2614 1870.0918 56.3408 -16.3775 -1169.4357 112.4991 0.0000 1511.1417 4030.9940 166.9098 2519.8523 4049.3012 166.9098 PRESSURE: 64840 0 0 0 0 0 0 0 0 0 GPRESSURE: 64840 0 0 0 0 0 0 0 0 0 PRESSAVG: 64840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64840 CPU: 260.308, 0.00394967/step Wall: 260.308, 0.00394967/step, 0.000614393 hours remaining, 109.554688 MB of memory in use. ENERGY: 64840 421.2442 1249.5590 1866.6268 67.3710 -16.8491 -1159.0931 118.7553 0.0000 1489.7701 4037.3843 164.5493 2547.6142 4055.6088 166.3083 PRESSURE: 64880 0 0 0 0 0 0 0 0 0 GPRESSURE: 64880 0 0 0 0 0 0 0 0 0 PRESSAVG: 64880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64880 CPU: 260.466, 0.00395222/step Wall: 260.466, 0.00395222/step, 0.000570877 hours remaining, 109.554688 MB of memory in use. ENERGY: 64880 418.0312 1266.1358 1855.1892 58.6684 -16.4800 -1180.7766 109.9418 0.0000 1528.6068 4039.3166 168.8389 2510.7097 4057.5105 166.5481 PRESSURE: 64920 0 0 0 0 0 0 0 0 0 GPRESSURE: 64920 0 0 0 0 0 0 0 0 0 PRESSAVG: 64920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64920 CPU: 260.626, 0.00398998/step Wall: 260.626, 0.00398998/step, 0.000531997 hours remaining, 109.554688 MB of memory in use. ENERGY: 64920 415.1321 1282.1435 1858.8566 52.2287 -16.6589 -1175.8639 105.9342 0.0000 1505.0362 4026.8084 166.2354 2521.7722 4044.4939 166.8120 PRESSURE: 64960 0 0 0 0 0 0 0 0 0 GPRESSURE: 64960 0 0 0 0 0 0 0 0 0 PRESSAVG: 64960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 64960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 64960 CPU: 260.784, 0.00395408/step Wall: 260.784, 0.00395408/step, 0.000483276 hours remaining, 109.554688 MB of memory in use. ENERGY: 64960 417.2558 1237.9436 1864.2176 66.0937 -16.8521 -1169.7600 105.7044 0.0000 1512.5119 4017.1150 167.0612 2504.6030 4036.0998 165.6931 PRESSURE: 65000 0 0 0 0 0 0 0 0 0 GPRESSURE: 65000 0 0 0 0 0 0 0 0 0 PRESSAVG: 65000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65000 CPU: 260.942, 0.00395377/step Wall: 260.942, 0.00395377/step, 0.000439308 hours remaining, 109.554688 MB of memory in use. ENERGY: 65000 414.0038 1263.4290 1851.6810 67.7939 -16.6830 -1163.4375 104.3867 0.0000 1504.2724 4025.4462 166.1511 2521.1738 4043.9241 165.9705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65040 0 0 0 0 0 0 0 0 0 GPRESSURE: 65040 0 0 0 0 0 0 0 0 0 PRESSAVG: 65040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65040 CPU: 261.132, 0.0047643/step Wall: 261.132, 0.0047643/step, 0.00047643 hours remaining, 109.554688 MB of memory in use. ENERGY: 65040 418.3426 1245.8251 1861.0840 63.1664 -16.6987 -1164.3571 113.7040 0.0000 1525.2569 4046.3232 168.4689 2521.0663 4064.7714 167.1430 PRESSURE: 65080 0 0 0 0 0 0 0 0 0 GPRESSURE: 65080 0 0 0 0 0 0 0 0 0 PRESSAVG: 65080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65080 CPU: 261.291, 0.00395067/step Wall: 261.291, 0.00395067/step, 0.000351171 hours remaining, 109.554688 MB of memory in use. ENERGY: 65080 422.4695 1237.3281 1873.6779 55.3776 -16.5093 -1183.4557 111.7126 0.0000 1545.6186 4046.2194 170.7179 2500.6008 4064.3807 167.8608 PRESSURE: 65120 0 0 0 0 0 0 0 0 0 GPRESSURE: 65120 0 0 0 0 0 0 0 0 0 PRESSAVG: 65120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65120 CPU: 261.449, 0.00395077/step Wall: 261.449, 0.00395077/step, 0.000307282 hours remaining, 109.554688 MB of memory in use. ENERGY: 65120 405.4651 1262.9956 1863.1502 62.0996 -15.8982 -1144.4384 112.7197 0.0000 1495.7403 4041.8339 165.2087 2546.0936 4060.3615 166.9078 PRESSURE: 65160 0 0 0 0 0 0 0 0 0 GPRESSURE: 65160 0 0 0 0 0 0 0 0 0 PRESSAVG: 65160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65160 CPU: 261.608, 0.00398855/step Wall: 261.608, 0.00398855/step, 0.000265903 hours remaining, 109.554688 MB of memory in use. ENERGY: 65160 414.4492 1261.2885 1886.8796 58.1982 -15.7146 -1160.2910 111.8349 0.0000 1494.3003 4050.9452 165.0496 2556.6449 4069.1062 166.3441 PRESSURE: 65200 0 0 0 0 0 0 0 0 0 GPRESSURE: 65200 0 0 0 0 0 0 0 0 0 PRESSAVG: 65200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65200 0 0 0 0 0 0 0 0 0 TIMING: 65200 CPU: 261.766, 0.00395308/step Wall: 261.766, 0.00395308/step, 0.000219615 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65200 416.2665 1299.8561 1852.8573 65.1496 -17.3192 -1172.0796 106.9162 0.0000 1503.8301 4055.4770 166.1022 2551.6469 4073.2259 167.6268 PRESSURE: 65240 0 0 0 0 0 0 0 0 0 GPRESSURE: 65240 0 0 0 0 0 0 0 0 0 PRESSAVG: 65240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65240 0 0 0 0 0 0 0 0 0 TIMING: 65240 CPU: 261.924, 0.00395473/step Wall: 261.924, 0.00395473/step, 0.000175766 hours remaining, 109.554688 MB of memory in use. ENERGY: 65240 403.0379 1267.1447 1871.6055 62.2041 -17.4790 -1165.5809 108.0139 0.0000 1523.6039 4052.5500 168.2863 2528.9462 4069.7503 168.4110 PRESSURE: 65280 0 0 0 0 0 0 0 0 0 GPRESSURE: 65280 0 0 0 0 0 0 0 0 0 PRESSAVG: 65280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65280 0 0 0 0 0 0 0 0 0 TIMING: 65280 CPU: 262.083, 0.00395243/step Wall: 262.083, 0.00395243/step, 0.000131748 hours remaining, 109.554688 MB of memory in use. ENERGY: 65280 403.5405 1280.3066 1861.9840 58.4879 -17.6845 -1156.6428 106.8977 0.0000 1524.6953 4061.5847 168.4068 2536.8894 4079.7740 167.9704 PRESSURE: 65320 0 0 0 0 0 0 0 0 0 GPRESSURE: 65320 0 0 0 0 0 0 0 0 0 PRESSAVG: 65320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65320 0 0 0 0 0 0 0 0 0 TIMING: 65320 CPU: 262.241, 0.00395005/step Wall: 262.241, 0.00395005/step, 8.77788e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 65320 445.5527 1245.1741 1866.2563 64.4056 -17.0640 -1164.3027 108.8653 0.0000 1514.1647 4063.0520 167.2437 2548.8873 4081.8418 167.1923 PRESSURE: 65360 0 0 0 0 0 0 0 0 0 GPRESSURE: 65360 0 0 0 0 0 0 0 0 0 PRESSAVG: 65360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65360 0 0 0 0 0 0 0 0 0 TIMING: 65360 CPU: 262.399, 0.00395098/step Wall: 262.399, 0.00395098/step, 4.38997e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 65360 433.9333 1253.9735 1871.8724 62.5540 -17.0291 -1184.5615 116.2015 0.0000 1511.6651 4048.6091 166.9676 2536.9440 4065.7355 168.3703 PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 PRESSAVG: 65400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65400 0 0 0 0 0 0 0 0 0 TIMING: 65400 CPU: 262.558, 0.00399312/step Wall: 262.558, 0.00399312/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 65400 408.2161 1244.2941 1877.3126 64.4996 -17.6089 -1125.3007 110.1625 0.0000 1487.2793 4048.8546 164.2741 2561.5752 4066.9054 166.6553 TCL: Setting parameter langevintemp to 168 TCL: Running for 600 steps PRESSURE: 65400 0 0 0 0 0 0 0 0 0 GPRESSURE: 65400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 65400 408.2161 1244.2941 1877.3126 64.4996 -17.6089 -1125.3007 110.1625 0.0000 1487.2564 4048.8316 164.2716 2561.5752 4066.8779 164.2716 PRESSURE: 65440 0 0 0 0 0 0 0 0 0 GPRESSURE: 65440 0 0 0 0 0 0 0 0 0 PRESSAVG: 65440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65440 CPU: 262.722, 0.00394855/step Wall: 262.722, 0.00394855/step, 0.000614219 hours remaining, 109.554688 MB of memory in use. ENERGY: 65440 420.9329 1291.5435 1848.5285 59.6831 -17.5879 -1166.8892 100.0021 0.0000 1516.7489 4052.9619 167.5291 2536.2130 4070.4887 168.3777 PRESSURE: 65480 0 0 0 0 0 0 0 0 0 GPRESSURE: 65480 0 0 0 0 0 0 0 0 0 PRESSAVG: 65480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65480 CPU: 262.88, 0.00395092/step Wall: 262.88, 0.00395092/step, 0.000570689 hours remaining, 109.554688 MB of memory in use. ENERGY: 65480 417.9025 1263.7154 1877.3490 55.2767 -16.6802 -1163.5057 110.5781 0.0000 1522.8749 4067.5107 168.2058 2544.6358 4085.6902 168.3413 PRESSURE: 65520 0 0 0 0 0 0 0 0 0 GPRESSURE: 65520 0 0 0 0 0 0 0 0 0 PRESSAVG: 65520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65520 CPU: 263.038, 0.0039509/step Wall: 263.038, 0.0039509/step, 0.000526787 hours remaining, 109.554688 MB of memory in use. ENERGY: 65520 423.9089 1272.1148 1853.5348 71.2044 -16.9881 -1178.3345 121.7146 0.0000 1517.4561 4064.6109 167.6073 2547.1548 4083.0599 167.5858 PRESSURE: 65560 0 0 0 0 0 0 0 0 0 GPRESSURE: 65560 0 0 0 0 0 0 0 0 0 PRESSAVG: 65560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65560 CPU: 263.196, 0.00395198/step Wall: 263.196, 0.00395198/step, 0.00048302 hours remaining, 109.554688 MB of memory in use. ENERGY: 65560 425.6392 1246.1648 1863.3590 66.6766 -16.8754 -1171.8159 117.1298 0.0000 1528.9684 4059.2465 168.8788 2530.2781 4079.3799 167.8694 PRESSURE: 65600 0 0 0 0 0 0 0 0 0 GPRESSURE: 65600 0 0 0 0 0 0 0 0 0 PRESSAVG: 65600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65600 CPU: 263.354, 0.00395115/step Wall: 263.354, 0.00395115/step, 0.000439017 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 65600 431.1499 1230.0436 1855.1009 62.8363 -16.3797 -1154.4703 106.2351 0.0000 1540.3649 4054.8807 170.1376 2514.5158 4075.2042 167.6975 PRESSURE: 65640 0 0 0 0 0 0 0 0 0 GPRESSURE: 65640 0 0 0 0 0 0 0 0 0 PRESSAVG: 65640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65640 CPU: 263.513, 0.00398467/step Wall: 263.513, 0.00398467/step, 0.000398467 hours remaining, 109.554688 MB of memory in use. ENERGY: 65640 416.8934 1240.3391 1863.2409 59.8869 -16.8156 -1168.8293 106.5338 0.0000 1529.3826 4030.6318 168.9246 2501.2492 4051.6934 166.6892 PRESSURE: 65680 0 0 0 0 0 0 0 0 0 GPRESSURE: 65680 0 0 0 0 0 0 0 0 0 PRESSAVG: 65680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65680 CPU: 263.672, 0.00395257/step Wall: 263.672, 0.00395257/step, 0.00035134 hours remaining, 109.554688 MB of memory in use. ENERGY: 65680 427.1847 1276.8405 1858.7949 66.5918 -16.9944 -1173.6745 109.7674 0.0000 1494.8136 4043.3240 165.1063 2548.5105 4060.2237 167.1294 PRESSURE: 65720 0 0 0 0 0 0 0 0 0 GPRESSURE: 65720 0 0 0 0 0 0 0 0 0 PRESSAVG: 65720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65720 CPU: 263.83, 0.00395293/step Wall: 263.83, 0.00395293/step, 0.00030745 hours remaining, 109.554688 MB of memory in use. ENERGY: 65720 438.5700 1257.6150 1863.6370 64.3792 -17.0149 -1158.4234 109.4581 0.0000 1483.0587 4041.2797 163.8080 2558.2210 4057.5799 167.1770 PRESSURE: 65760 0 0 0 0 0 0 0 0 0 GPRESSURE: 65760 0 0 0 0 0 0 0 0 0 PRESSAVG: 65760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 65760 CPU: 263.988, 0.00395308/step Wall: 263.988, 0.00395308/step, 0.000263538 hours remaining, 109.554688 MB of memory in use. ENERGY: 65760 418.9398 1284.0319 1840.4279 64.3807 -16.4770 -1176.5913 111.7535 0.0000 1498.9803 4025.4457 165.5666 2526.4654 4043.6810 166.8300 PRESSURE: 65800 0 0 0 0 0 0 0 0 0 GPRESSURE: 65800 0 0 0 0 0 0 0 0 0 PRESSAVG: 65800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65800 0 0 0 0 0 0 0 0 0 TIMING: 65800 CPU: 264.146, 0.00395207/step Wall: 264.146, 0.00395207/step, 0.00021956 hours remaining, 109.554688 MB of memory in use. ENERGY: 65800 435.4811 1265.0096 1844.3087 61.6940 -16.8598 -1161.4612 117.7004 0.0000 1489.7657 4035.6385 164.5488 2545.8727 4053.4778 166.7000 PRESSURE: 65840 0 0 0 0 0 0 0 0 0 GPRESSURE: 65840 0 0 0 0 0 0 0 0 0 PRESSAVG: 65840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65840 0 0 0 0 0 0 0 0 0 TIMING: 65840 CPU: 264.304, 0.00395123/step Wall: 264.304, 0.00395123/step, 0.00017561 hours remaining, 109.554688 MB of memory in use. ENERGY: 65840 405.1634 1256.7908 1869.3701 65.1392 -16.3648 -1156.6620 113.0917 0.0000 1493.7834 4030.3117 164.9925 2536.5283 4048.6369 166.7695 PRESSURE: 65880 0 0 0 0 0 0 0 0 0 GPRESSURE: 65880 0 0 0 0 0 0 0 0 0 PRESSAVG: 65880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65880 0 0 0 0 0 0 0 0 0 TIMING: 65880 CPU: 264.462, 0.00395317/step Wall: 264.462, 0.00395317/step, 0.000131772 hours remaining, 109.554688 MB of memory in use. ENERGY: 65880 418.2287 1247.6869 1853.4115 64.0433 -16.7259 -1176.0819 109.1084 0.0000 1543.4079 4043.0788 170.4737 2499.6710 4062.4346 167.1688 PRESSURE: 65920 0 0 0 0 0 0 0 0 0 GPRESSURE: 65920 0 0 0 0 0 0 0 0 0 PRESSAVG: 65920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65920 0 0 0 0 0 0 0 0 0 TIMING: 65920 CPU: 264.624, 0.0040398/step Wall: 264.624, 0.0040398/step, 8.97733e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 65920 422.7168 1241.9004 1851.9181 63.5345 -16.7067 -1176.8773 115.0379 0.0000 1539.7023 4041.2258 170.0644 2501.5236 4059.7766 167.2916 PRESSURE: 65960 0 0 0 0 0 0 0 0 0 GPRESSURE: 65960 0 0 0 0 0 0 0 0 0 PRESSAVG: 65960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 65960 0 0 0 0 0 0 0 0 0 TIMING: 65960 CPU: 264.782, 0.00394962/step Wall: 264.782, 0.00394962/step, 4.38847e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 65960 427.1800 1249.8286 1858.7430 60.7368 -16.7155 -1176.5144 122.4775 0.0000 1513.9100 4039.6460 167.2156 2525.7360 4056.8090 167.3064 PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 PRESSAVG: 66000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66000 0 0 0 0 0 0 0 0 0 TIMING: 66000 CPU: 264.94, 0.0039494/step Wall: 264.94, 0.0039494/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 435.4056 1269.8030 1843.8366 63.9309 -16.1536 -1190.1924 128.0349 0.0000 1520.3222 4054.9873 167.9238 2534.6651 4074.1903 167.1408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 66000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 66000 WRITING COORDINATES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 66000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 169 TCL: Running for 600 steps PRESSURE: 66000 0 0 0 0 0 0 0 0 0 GPRESSURE: 66000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66000 435.4056 1269.8030 1843.8366 63.9309 -16.1536 -1190.1924 128.0349 0.0000 1520.3002 4054.9653 167.9214 2534.6651 4072.1187 167.9214 PRESSURE: 66040 0 0 0 0 0 0 0 0 0 GPRESSURE: 66040 0 0 0 0 0 0 0 0 0 PRESSAVG: 66040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66040 CPU: 265.14, 0.00395355/step Wall: 265.14, 0.00395355/step, 0.000614997 hours remaining, 109.554688 MB of memory in use. ENERGY: 66040 419.8292 1229.2552 1865.9973 67.6052 -15.6647 -1146.2103 117.8246 0.0000 1518.0441 4056.6805 167.6722 2538.6364 4075.6182 168.6199 PRESSURE: 66080 0 0 0 0 0 0 0 0 0 GPRESSURE: 66080 0 0 0 0 0 0 0 0 0 PRESSAVG: 66080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66080 CPU: 265.298, 0.0039532/step Wall: 265.298, 0.0039532/step, 0.000571018 hours remaining, 109.554688 MB of memory in use. ENERGY: 66080 427.0791 1272.1645 1876.6885 65.6624 -15.7562 -1190.0667 117.4452 0.0000 1492.6452 4045.8622 164.8668 2553.2170 4062.9105 167.4133 PRESSURE: 66120 0 0 0 0 0 0 0 0 0 GPRESSURE: 66120 0 0 0 0 0 0 0 0 0 PRESSAVG: 66120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66120 CPU: 265.456, 0.00394895/step Wall: 265.456, 0.00394895/step, 0.000526527 hours remaining, 109.554688 MB of memory in use. ENERGY: 66120 439.4576 1260.1205 1884.5512 52.2840 -16.2430 -1163.8822 119.7620 0.0000 1486.3536 4062.4038 164.1719 2576.0502 4078.8568 168.1975 PRESSURE: 66160 0 0 0 0 0 0 0 0 0 GPRESSURE: 66160 0 0 0 0 0 0 0 0 0 PRESSAVG: 66160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66160 CPU: 265.615, 0.0039867/step Wall: 265.615, 0.0039867/step, 0.000487263 hours remaining, 109.554688 MB of memory in use. ENERGY: 66160 417.0499 1268.4826 1855.5429 62.9922 -16.5981 -1144.4294 111.2853 0.0000 1507.5988 4061.9243 166.5185 2554.3255 4079.7251 166.4764 PRESSURE: 66200 0 0 0 0 0 0 0 0 0 GPRESSURE: 66200 0 0 0 0 0 0 0 0 0 PRESSAVG: 66200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66200 CPU: 265.773, 0.00394948/step Wall: 265.773, 0.00394945/step, 0.000438828 hours remaining, 109.554688 MB of memory in use. ENERGY: 66200 435.4491 1258.9120 1843.0766 61.3662 -15.9656 -1172.7611 109.5236 0.0000 1543.6643 4063.2653 170.5020 2519.6009 4082.1254 168.9924 PRESSURE: 66240 0 0 0 0 0 0 0 0 0 GPRESSURE: 66240 0 0 0 0 0 0 0 0 0 PRESSAVG: 66240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66240 CPU: 265.931, 0.0039518/step Wall: 265.931, 0.00395182/step, 0.000395182 hours remaining, 109.554688 MB of memory in use. ENERGY: 66240 415.7595 1305.1795 1862.7764 57.6943 -16.7647 -1174.7224 116.6596 0.0000 1493.6236 4060.2058 164.9749 2566.5823 4078.1416 167.6300 PRESSURE: 66280 0 0 0 0 0 0 0 0 0 GPRESSURE: 66280 0 0 0 0 0 0 0 0 0 PRESSAVG: 66280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66280 CPU: 266.089, 0.00395287/step Wall: 266.089, 0.00395287/step, 0.000351366 hours remaining, 109.554688 MB of memory in use. ENERGY: 66280 415.3117 1254.2938 1873.8407 64.8040 -16.6275 -1174.6877 116.7564 0.0000 1522.2790 4055.9704 168.1400 2533.6914 4074.5255 168.2501 PRESSURE: 66320 0 0 0 0 0 0 0 0 0 GPRESSURE: 66320 0 0 0 0 0 0 0 0 0 PRESSAVG: 66320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66320 CPU: 266.247, 0.0039537/step Wall: 266.247, 0.0039537/step, 0.00030751 hours remaining, 109.554688 MB of memory in use. ENERGY: 66320 427.0936 1245.9598 1855.6206 59.1625 -16.4776 -1166.9699 112.6579 0.0000 1530.0757 4047.1226 169.0011 2517.0469 4065.1497 166.7489 PRESSURE: 66360 0 0 0 0 0 0 0 0 0 GPRESSURE: 66360 0 0 0 0 0 0 0 0 0 PRESSAVG: 66360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66360 CPU: 266.406, 0.00395375/step Wall: 266.406, 0.00395375/step, 0.000263583 hours remaining, 109.554688 MB of memory in use. ENERGY: 66360 411.7225 1261.5482 1868.0295 70.1676 -16.1545 -1177.8383 110.0504 0.0000 1519.9037 4047.4291 167.8776 2527.5254 4065.4398 167.9603 PRESSURE: 66400 0 0 0 0 0 0 0 0 0 GPRESSURE: 66400 0 0 0 0 0 0 0 0 0 PRESSAVG: 66400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66400 0 0 0 0 0 0 0 0 0 TIMING: 66400 CPU: 266.565, 0.00399075/step Wall: 266.565, 0.00399075/step, 0.000221708 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66400 416.6754 1264.2936 1861.6012 61.2405 -15.9773 -1167.1583 109.0106 0.0000 1523.0615 4052.7473 168.2264 2529.6858 4069.4311 167.4644 PRESSURE: 66440 0 0 0 0 0 0 0 0 0 GPRESSURE: 66440 0 0 0 0 0 0 0 0 0 PRESSAVG: 66440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66440 0 0 0 0 0 0 0 0 0 TIMING: 66440 CPU: 266.723, 0.003954/step Wall: 266.723, 0.003954/step, 0.000175733 hours remaining, 109.554688 MB of memory in use. ENERGY: 66440 438.5547 1279.0594 1830.9617 68.3960 -16.2209 -1162.9556 109.1289 0.0000 1510.0316 4056.9559 166.7872 2546.9242 4073.8806 167.9545 PRESSURE: 66480 0 0 0 0 0 0 0 0 0 GPRESSURE: 66480 0 0 0 0 0 0 0 0 0 PRESSAVG: 66480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66480 0 0 0 0 0 0 0 0 0 TIMING: 66480 CPU: 266.881, 0.00395203/step Wall: 266.881, 0.00395203/step, 0.000131734 hours remaining, 109.554688 MB of memory in use. ENERGY: 66480 436.6169 1226.5462 1854.0653 61.0019 -14.9510 -1157.0870 122.9347 0.0000 1536.7422 4065.8691 169.7375 2529.1269 4084.3458 168.4517 PRESSURE: 66520 0 0 0 0 0 0 0 0 0 GPRESSURE: 66520 0 0 0 0 0 0 0 0 0 PRESSAVG: 66520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66520 0 0 0 0 0 0 0 0 0 TIMING: 66520 CPU: 267.04, 0.00395352/step Wall: 267.04, 0.00395352/step, 8.78561e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 66520 415.5961 1251.0184 1862.1158 60.6499 -15.6111 -1178.6938 128.1202 0.0000 1538.8011 4061.9965 169.9649 2523.1954 4081.4619 167.8067 PRESSURE: 66560 0 0 0 0 0 0 0 0 0 GPRESSURE: 66560 0 0 0 0 0 0 0 0 0 PRESSAVG: 66560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66560 0 0 0 0 0 0 0 0 0 TIMING: 66560 CPU: 267.198, 0.00395065/step Wall: 267.198, 0.00395065/step, 4.38961e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 66560 431.2535 1223.2898 1854.5283 63.1427 -16.5471 -1167.3231 122.0002 0.0000 1535.6785 4046.0225 169.6200 2510.3441 4065.9708 167.2052 PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 PRESSAVG: 66600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66600 0 0 0 0 0 0 0 0 0 TIMING: 66600 CPU: 267.355, 0.003944/step Wall: 267.355, 0.003944/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 66600 426.7700 1262.2787 1849.9547 68.7374 -16.3611 -1161.9169 116.9820 0.0000 1505.3185 4051.7633 166.2666 2546.4448 4068.9137 167.3246 TCL: Setting parameter langevintemp to 170 TCL: Running for 600 steps PRESSURE: 66600 0 0 0 0 0 0 0 0 0 GPRESSURE: 66600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 66600 426.7700 1262.2787 1849.9547 68.7374 -16.3611 -1161.9169 116.9820 0.0000 1505.2951 4051.7399 166.2640 2546.4448 4069.2401 166.2640 PRESSURE: 66640 0 0 0 0 0 0 0 0 0 GPRESSURE: 66640 0 0 0 0 0 0 0 0 0 PRESSAVG: 66640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66640 CPU: 267.52, 0.0039843/step Wall: 267.52, 0.0039843/step, 0.000619779 hours remaining, 109.554688 MB of memory in use. ENERGY: 66640 397.8050 1258.2559 1875.8596 67.1391 -16.1424 -1178.0849 114.3546 0.0000 1523.3299 4042.5168 168.2560 2519.1869 4061.9942 167.8075 PRESSURE: 66680 0 0 0 0 0 0 0 0 0 GPRESSURE: 66680 0 0 0 0 0 0 0 0 0 PRESSAVG: 66680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66680 CPU: 267.678, 0.00395193/step Wall: 267.678, 0.00395193/step, 0.000570834 hours remaining, 109.554688 MB of memory in use. ENERGY: 66680 413.5005 1256.6244 1860.7198 67.2457 -17.0211 -1160.6474 113.7223 0.0000 1510.8548 4044.9989 166.8781 2534.1441 4063.9068 166.5873 PRESSURE: 66720 0 0 0 0 0 0 0 0 0 GPRESSURE: 66720 0 0 0 0 0 0 0 0 0 PRESSAVG: 66720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66720 CPU: 267.837, 0.00395223/step Wall: 267.837, 0.00395223/step, 0.000526964 hours remaining, 109.554688 MB of memory in use. ENERGY: 66720 423.2590 1261.5857 1854.8842 64.2209 -16.7752 -1165.8296 107.9670 0.0000 1511.8245 4041.1364 166.9852 2529.3119 4057.7380 167.6677 PRESSURE: 66760 0 0 0 0 0 0 0 0 0 GPRESSURE: 66760 0 0 0 0 0 0 0 0 0 PRESSAVG: 66760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66760 CPU: 267.995, 0.00395423/step Wall: 267.995, 0.00395423/step, 0.000483294 hours remaining, 109.554688 MB of memory in use. ENERGY: 66760 436.4269 1236.0745 1854.2043 67.9860 -16.4343 -1183.2022 113.5773 0.0000 1531.6476 4040.2801 169.1747 2508.6325 4058.4048 167.6437 PRESSURE: 66800 0 0 0 0 0 0 0 0 0 GPRESSURE: 66800 0 0 0 0 0 0 0 0 0 PRESSAVG: 66800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66800 CPU: 268.153, 0.0039512/step Wall: 268.153, 0.0039512/step, 0.000439022 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 66800 427.6923 1273.9332 1869.6618 67.9283 -16.4179 -1198.1147 127.8981 0.0000 1498.9220 4051.5030 165.5601 2552.5810 4069.1334 168.1653 PRESSURE: 66840 0 0 0 0 0 0 0 0 0 GPRESSURE: 66840 0 0 0 0 0 0 0 0 0 PRESSAVG: 66840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66840 CPU: 268.311, 0.00395167/step Wall: 268.311, 0.00395167/step, 0.000395167 hours remaining, 109.554688 MB of memory in use. ENERGY: 66840 418.7067 1237.8715 1858.8002 63.5715 -16.8124 -1159.2414 122.8568 0.0000 1525.1481 4050.9010 168.4569 2525.7529 4068.1308 167.1413 PRESSURE: 66880 0 0 0 0 0 0 0 0 0 GPRESSURE: 66880 0 0 0 0 0 0 0 0 0 PRESSAVG: 66880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66880 CPU: 268.469, 0.00395492/step Wall: 268.469, 0.00395492/step, 0.000351549 hours remaining, 109.554688 MB of memory in use. ENERGY: 66880 419.6284 1238.6192 1880.3002 68.1664 -16.4883 -1179.2256 113.1035 0.0000 1533.4221 4057.5257 169.3707 2524.1036 4076.4486 167.7376 PRESSURE: 66920 0 0 0 0 0 0 0 0 0 GPRESSURE: 66920 0 0 0 0 0 0 0 0 0 PRESSAVG: 66920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66920 CPU: 268.629, 0.00399275/step Wall: 268.629, 0.00399275/step, 0.000310548 hours remaining, 109.554688 MB of memory in use. ENERGY: 66920 412.6173 1244.2844 1856.0951 60.2919 -17.2763 -1146.6554 110.1821 0.0000 1530.8223 4050.3614 169.0836 2519.5391 4068.1719 168.0456 PRESSURE: 66960 0 0 0 0 0 0 0 0 0 GPRESSURE: 66960 0 0 0 0 0 0 0 0 0 PRESSAVG: 66960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 66960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 66960 CPU: 268.787, 0.00395247/step Wall: 268.787, 0.00395247/step, 0.000263498 hours remaining, 109.554688 MB of memory in use. ENERGY: 66960 430.2378 1264.1684 1868.6356 65.0433 -16.9800 -1158.0516 109.8057 0.0000 1482.9570 4045.8161 163.7967 2562.8591 4063.4317 166.7427 PRESSURE: 67000 0 0 0 0 0 0 0 0 0 GPRESSURE: 67000 0 0 0 0 0 0 0 0 0 PRESSAVG: 67000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67000 0 0 0 0 0 0 0 0 0 TIMING: 67000 CPU: 268.945, 0.00395442/step Wall: 268.945, 0.00395442/step, 0.00021969 hours remaining, 109.554688 MB of memory in use. ENERGY: 67000 402.5330 1256.3146 1857.5502 65.3601 -16.3979 -1166.7529 114.3682 0.0000 1508.6981 4021.6732 166.6399 2512.9751 4040.7346 166.0347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 67000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 67000 WRITING COORDINATES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 67000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 67040 0 0 0 0 0 0 0 0 0 GPRESSURE: 67040 0 0 0 0 0 0 0 0 0 PRESSAVG: 67040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67040 0 0 0 0 0 0 0 0 0 TIMING: 67040 CPU: 269.174, 0.00571913/step Wall: 269.174, 0.00571913/step, 0.000254183 hours remaining, 109.554688 MB of memory in use. ENERGY: 67040 411.9323 1260.7503 1870.7990 70.6942 -16.6652 -1183.1489 118.4741 0.0000 1488.9118 4021.7476 164.4545 2532.8357 4038.7140 166.5075 PRESSURE: 67080 0 0 0 0 0 0 0 0 0 GPRESSURE: 67080 0 0 0 0 0 0 0 0 0 PRESSAVG: 67080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67080 0 0 0 0 0 0 0 0 0 TIMING: 67080 CPU: 269.332, 0.0039546/step Wall: 269.332, 0.0039546/step, 0.00013182 hours remaining, 109.554688 MB of memory in use. ENERGY: 67080 418.4487 1240.9174 1871.6164 59.7699 -16.4260 -1173.4175 119.3549 0.0000 1497.1500 4017.4137 165.3644 2520.2637 4035.6510 165.2376 PRESSURE: 67120 0 0 0 0 0 0 0 0 0 GPRESSURE: 67120 0 0 0 0 0 0 0 0 0 PRESSAVG: 67120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67120 0 0 0 0 0 0 0 0 0 TIMING: 67120 CPU: 269.491, 0.00397062/step Wall: 269.491, 0.00397062/step, 8.82361e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 67120 422.9589 1252.9903 1871.2411 73.8442 -15.3224 -1180.1778 113.0862 0.0000 1481.3188 4019.9392 163.6158 2538.6203 4038.1174 165.3070 PRESSURE: 67160 0 0 0 0 0 0 0 0 0 GPRESSURE: 67160 0 0 0 0 0 0 0 0 0 PRESSAVG: 67160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67160 0 0 0 0 0 0 0 0 0 TIMING: 67160 CPU: 269.65, 0.00397125/step Wall: 269.65, 0.00397125/step, 4.41251e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 67160 426.2997 1262.1186 1879.1189 61.3922 -16.8996 -1196.4304 108.5873 0.0000 1514.0151 4038.2017 167.2272 2524.1867 4056.7568 167.1151 PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 PRESSAVG: 67200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67200 0 0 0 0 0 0 0 0 0 TIMING: 67200 CPU: 269.807, 0.00394457/step Wall: 269.807, 0.00394457/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67200 427.6383 1260.0137 1860.7816 67.1448 -17.3612 -1176.2148 119.4853 0.0000 1504.0666 4045.5544 166.1283 2541.4878 4062.9531 166.3791 TCL: Setting parameter langevintemp to 171 TCL: Running for 600 steps PRESSURE: 67200 0 0 0 0 0 0 0 0 0 GPRESSURE: 67200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67200 427.6383 1260.0137 1860.7816 67.1448 -17.3612 -1176.2148 119.4853 0.0000 1504.0408 4045.5286 166.1255 2541.4878 4063.9708 166.1255 PRESSURE: 67240 0 0 0 0 0 0 0 0 0 GPRESSURE: 67240 0 0 0 0 0 0 0 0 0 PRESSAVG: 67240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67240 CPU: 269.971, 0.00394922/step Wall: 269.971, 0.00394925/step, 0.000614328 hours remaining, 109.554688 MB of memory in use. ENERGY: 67240 416.6659 1242.9629 1871.4946 62.3199 -16.8326 -1182.5329 123.2755 0.0000 1535.6446 4052.9979 169.6162 2517.3534 4070.7586 167.4329 PRESSURE: 67280 0 0 0 0 0 0 0 0 0 GPRESSURE: 67280 0 0 0 0 0 0 0 0 0 PRESSAVG: 67280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67280 CPU: 270.129, 0.00395353/step Wall: 270.129, 0.00395353/step, 0.000571065 hours remaining, 109.554688 MB of memory in use. ENERGY: 67280 405.6853 1253.2377 1849.8039 66.1254 -17.5797 -1151.4296 116.0317 0.0000 1522.7123 4044.5870 168.1878 2521.8748 4063.3062 166.5425 PRESSURE: 67320 0 0 0 0 0 0 0 0 0 GPRESSURE: 67320 0 0 0 0 0 0 0 0 0 PRESSAVG: 67320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67320 CPU: 270.287, 0.0039509/step Wall: 270.287, 0.0039509/step, 0.000526787 hours remaining, 109.554688 MB of memory in use. ENERGY: 67320 443.6134 1255.1478 1877.8503 70.4475 -17.5710 -1197.6666 116.6729 0.0000 1498.9379 4047.4323 165.5619 2548.4944 4066.4299 167.3386 PRESSURE: 67360 0 0 0 0 0 0 0 0 0 GPRESSURE: 67360 0 0 0 0 0 0 0 0 0 PRESSAVG: 67360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67360 CPU: 270.445, 0.00394977/step Wall: 270.445, 0.00394977/step, 0.00048275 hours remaining, 109.554688 MB of memory in use. ENERGY: 67360 418.0620 1250.2450 1862.2506 61.3549 -16.8333 -1143.4983 115.8792 0.0000 1501.5686 4049.0287 165.8524 2547.4601 4065.5895 167.2292 PRESSURE: 67400 0 0 0 0 0 0 0 0 0 GPRESSURE: 67400 0 0 0 0 0 0 0 0 0 PRESSAVG: 67400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67400 CPU: 270.605, 0.00399995/step Wall: 270.605, 0.00399995/step, 0.000444439 hours remaining, 109.554688 MB of memory in use. ENERGY: 67400 436.4916 1247.9868 1861.4199 58.3974 -16.7085 -1157.0358 113.6364 0.0000 1516.9849 4061.1729 167.5552 2544.1879 4081.3674 166.2917 PRESSURE: 67440 0 0 0 0 0 0 0 0 0 GPRESSURE: 67440 0 0 0 0 0 0 0 0 0 PRESSAVG: 67440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67440 CPU: 270.763, 0.00395248/step Wall: 270.763, 0.00395248/step, 0.000395248 hours remaining, 109.554688 MB of memory in use. ENERGY: 67440 399.0756 1244.5513 1869.2113 63.3574 -17.0774 -1154.2952 108.5538 0.0000 1537.7311 4051.1080 169.8467 2513.3769 4070.8662 167.9875 PRESSURE: 67480 0 0 0 0 0 0 0 0 0 GPRESSURE: 67480 0 0 0 0 0 0 0 0 0 PRESSAVG: 67480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67480 CPU: 270.922, 0.00395499/step Wall: 270.922, 0.00395499/step, 0.000351555 hours remaining, 109.554688 MB of memory in use. ENERGY: 67480 430.6289 1260.7130 1854.1620 65.9667 -17.3091 -1158.9350 103.6983 0.0000 1512.8009 4051.7257 167.0931 2538.9248 4069.5990 167.8693 PRESSURE: 67520 0 0 0 0 0 0 0 0 0 GPRESSURE: 67520 0 0 0 0 0 0 0 0 0 PRESSAVG: 67520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67520 CPU: 271.08, 0.00395235/step Wall: 271.08, 0.00395235/step, 0.000307405 hours remaining, 109.554688 MB of memory in use. ENERGY: 67520 432.0517 1261.2210 1874.1788 64.1000 -17.2665 -1178.5548 111.1741 0.0000 1508.7925 4055.6967 166.6503 2546.9043 4073.6928 167.6401 PRESSURE: 67560 0 0 0 0 0 0 0 0 0 GPRESSURE: 67560 0 0 0 0 0 0 0 0 0 PRESSAVG: 67560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67560 CPU: 271.238, 0.0039564/step Wall: 271.238, 0.0039564/step, 0.00026376 hours remaining, 109.554688 MB of memory in use. ENERGY: 67560 423.4532 1257.3632 1876.5785 63.3434 -16.8523 -1172.7151 115.1569 0.0000 1499.7663 4046.0941 165.6534 2546.3278 4062.4103 167.3081 PRESSURE: 67600 0 0 0 0 0 0 0 0 0 GPRESSURE: 67600 0 0 0 0 0 0 0 0 0 PRESSAVG: 67600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67600 0 0 0 0 0 0 0 0 0 TIMING: 67600 CPU: 271.396, 0.00395139/step Wall: 271.396, 0.00395139/step, 0.000219522 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 67600 441.1701 1245.8818 1860.0220 59.9196 -15.5937 -1176.9022 118.3960 0.0000 1512.6475 4045.5409 167.0761 2532.8935 4063.4779 166.7439 PRESSURE: 67640 0 0 0 0 0 0 0 0 0 GPRESSURE: 67640 0 0 0 0 0 0 0 0 0 PRESSAVG: 67640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67640 0 0 0 0 0 0 0 0 0 TIMING: 67640 CPU: 271.555, 0.00398728/step Wall: 271.555, 0.00398728/step, 0.000177212 hours remaining, 109.554688 MB of memory in use. ENERGY: 67640 420.4575 1211.5895 1875.7056 69.1672 -15.6051 -1178.0315 118.9740 0.0000 1537.8869 4040.1441 169.8639 2502.2573 4060.6648 167.1869 PRESSURE: 67680 0 0 0 0 0 0 0 0 0 GPRESSURE: 67680 0 0 0 0 0 0 0 0 0 PRESSAVG: 67680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67680 0 0 0 0 0 0 0 0 0 TIMING: 67680 CPU: 271.714, 0.0039515/step Wall: 271.714, 0.0039515/step, 0.000131717 hours remaining, 109.554688 MB of memory in use. ENERGY: 67680 419.0171 1248.4463 1875.8001 62.3697 -16.1249 -1171.8343 117.9336 0.0000 1523.2517 4058.8593 168.2474 2535.6076 4077.4011 168.2531 PRESSURE: 67720 0 0 0 0 0 0 0 0 0 GPRESSURE: 67720 0 0 0 0 0 0 0 0 0 PRESSAVG: 67720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67720 0 0 0 0 0 0 0 0 0 TIMING: 67720 CPU: 271.872, 0.0039528/step Wall: 271.872, 0.0039528/step, 8.784e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 67720 422.9468 1234.4555 1861.9092 63.6655 -16.1378 -1132.2909 114.1828 0.0000 1516.7669 4065.4980 167.5311 2548.7311 4084.5148 167.3518 PRESSURE: 67760 0 0 0 0 0 0 0 0 0 GPRESSURE: 67760 0 0 0 0 0 0 0 0 0 PRESSAVG: 67760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67760 0 0 0 0 0 0 0 0 0 TIMING: 67760 CPU: 272.03, 0.00395252/step Wall: 272.03, 0.00395252/step, 4.39169e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 67760 425.5431 1252.1517 1846.9863 64.7620 -16.0865 -1151.2227 117.7601 0.0000 1512.0052 4051.8992 167.0052 2539.8940 4071.0294 168.5707 PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 PRESSAVG: 67800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67800 0 0 0 0 0 0 0 0 0 TIMING: 67800 CPU: 272.188, 0.00394863/step Wall: 272.188, 0.00394863/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 67800 416.7523 1242.6718 1882.4378 62.9143 -15.7934 -1176.0730 124.7632 0.0000 1510.7950 4048.4680 166.8715 2537.6730 4066.0113 167.3207 TCL: Setting parameter langevintemp to 172 TCL: Running for 600 steps PRESSURE: 67800 0 0 0 0 0 0 0 0 0 GPRESSURE: 67800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 67800 416.7523 1242.6718 1882.4378 62.9143 -15.7934 -1176.0730 124.7632 0.0000 1510.7691 4048.4421 166.8687 2537.6730 4067.5774 166.8687 PRESSURE: 67840 0 0 0 0 0 0 0 0 0 GPRESSURE: 67840 0 0 0 0 0 0 0 0 0 PRESSAVG: 67840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67840 CPU: 272.351, 0.0039495/step Wall: 272.351, 0.0039495/step, 0.000614367 hours remaining, 109.554688 MB of memory in use. ENERGY: 67840 425.1701 1273.4531 1867.2052 67.1637 -14.8074 -1188.3192 122.3098 0.0000 1507.3915 4059.5667 166.4956 2552.1753 4079.6033 167.6706 PRESSURE: 67880 0 0 0 0 0 0 0 0 0 GPRESSURE: 67880 0 0 0 0 0 0 0 0 0 PRESSAVG: 67880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67880 CPU: 272.511, 0.00400295/step Wall: 272.511, 0.00400295/step, 0.000578203 hours remaining, 109.554688 MB of memory in use. ENERGY: 67880 427.8403 1257.9168 1865.1025 61.8679 -15.2832 -1166.7114 122.2885 0.0000 1501.2408 4054.2622 165.8162 2553.0214 4070.8406 168.0468 PRESSURE: 67920 0 0 0 0 0 0 0 0 0 GPRESSURE: 67920 0 0 0 0 0 0 0 0 0 PRESSAVG: 67920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67920 CPU: 272.67, 0.0039547/step Wall: 272.67, 0.0039547/step, 0.000527294 hours remaining, 109.554688 MB of memory in use. ENERGY: 67920 420.4741 1287.1068 1868.7852 58.1471 -15.1870 -1188.0767 119.5570 0.0000 1489.7967 4040.6033 164.5522 2550.8066 4058.1354 166.6591 PRESSURE: 67960 0 0 0 0 0 0 0 0 0 GPRESSURE: 67960 0 0 0 0 0 0 0 0 0 PRESSAVG: 67960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 67960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 67960 CPU: 272.828, 0.00395002/step Wall: 272.828, 0.00395002/step, 0.000482781 hours remaining, 109.554688 MB of memory in use. ENERGY: 67960 411.5362 1236.5762 1867.0285 58.6009 -15.9612 -1158.2041 106.1637 0.0000 1535.0277 4040.7680 169.5481 2505.7403 4060.2940 167.5652 PRESSURE: 68000 0 0 0 0 0 0 0 0 0 GPRESSURE: 68000 0 0 0 0 0 0 0 0 0 PRESSAVG: 68000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68000 CPU: 272.986, 0.0039533/step Wall: 272.986, 0.0039533/step, 0.000439256 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68000 416.1164 1248.5576 1861.5878 61.8276 -15.7980 -1170.4907 107.8779 0.0000 1521.3515 4031.0300 168.0375 2509.6786 4049.4749 167.1873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 68000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 68000 WRITING COORDINATES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 68000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 68040 0 0 0 0 0 0 0 0 0 GPRESSURE: 68040 0 0 0 0 0 0 0 0 0 PRESSAVG: 68040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68040 CPU: 273.181, 0.00488482/step Wall: 273.181, 0.00488482/step, 0.000488482 hours remaining, 109.554688 MB of memory in use. ENERGY: 68040 419.5615 1252.3371 1862.4309 56.9544 -16.0185 -1168.2010 106.9505 0.0000 1518.2621 4032.2771 167.6963 2514.0149 4050.9856 166.0124 PRESSURE: 68080 0 0 0 0 0 0 0 0 0 GPRESSURE: 68080 0 0 0 0 0 0 0 0 0 PRESSAVG: 68080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68080 CPU: 273.339, 0.00395278/step Wall: 273.339, 0.00395278/step, 0.000351358 hours remaining, 109.554688 MB of memory in use. ENERGY: 68080 420.7914 1271.9689 1856.8681 63.2568 -16.5471 -1190.9488 115.4109 0.0000 1497.9456 4018.7457 165.4523 2520.8001 4037.9238 166.1036 PRESSURE: 68120 0 0 0 0 0 0 0 0 0 GPRESSURE: 68120 0 0 0 0 0 0 0 0 0 PRESSAVG: 68120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68120 CPU: 273.498, 0.0039678/step Wall: 273.498, 0.00396777/step, 0.000308605 hours remaining, 109.554688 MB of memory in use. ENERGY: 68120 400.9653 1230.9312 1863.2406 60.8424 -15.6896 -1144.4496 114.8392 0.0000 1508.8313 4019.5108 166.6546 2510.6796 4036.7293 165.2032 PRESSURE: 68160 0 0 0 0 0 0 0 0 0 GPRESSURE: 68160 0 0 0 0 0 0 0 0 0 PRESSAVG: 68160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68160 CPU: 273.657, 0.003966/step Wall: 273.657, 0.00396603/step, 0.000264402 hours remaining, 109.554688 MB of memory in use. ENERGY: 68160 429.8941 1251.3634 1873.2375 56.2959 -16.5797 -1168.3533 102.7726 0.0000 1495.7831 4024.4136 165.2134 2528.6305 4042.1953 165.4683 LDB: ============= START OF LOAD BALANCING ============== 276.159 LDB: ============== END OF LOAD BALANCING =============== 276.159 LDB: =============== DONE WITH MIGRATION ================ 276.159 PRESSURE: 68200 0 0 0 0 0 0 0 0 0 GPRESSURE: 68200 0 0 0 0 0 0 0 0 0 PRESSAVG: 68200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68200 0 0 0 0 0 0 0 0 0 TIMING: 68200 CPU: 273.815, 0.00396038/step Wall: 273.815, 0.00396038/step, 0.000220021 hours remaining, 109.554688 MB of memory in use. ENERGY: 68200 424.3591 1247.2617 1853.9277 58.8685 -16.6849 -1150.6572 98.0955 0.0000 1511.9959 4027.1661 167.0042 2515.1703 4045.2057 166.3299 PRESSURE: 68240 0 0 0 0 0 0 0 0 0 GPRESSURE: 68240 0 0 0 0 0 0 0 0 0 PRESSAVG: 68240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68240 0 0 0 0 0 0 0 0 0 TIMING: 68240 CPU: 273.973, 0.00396095/step Wall: 273.973, 0.00396095/step, 0.000176042 hours remaining, 109.554688 MB of memory in use. ENERGY: 68240 422.4995 1248.6423 1868.1068 56.3674 -16.5373 -1154.7262 114.6292 0.0000 1492.1593 4031.1411 164.8132 2538.9818 4047.8389 167.3266 PRESSURE: 68280 0 0 0 0 0 0 0 0 0 GPRESSURE: 68280 0 0 0 0 0 0 0 0 0 PRESSAVG: 68280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68280 0 0 0 0 0 0 0 0 0 TIMING: 68280 CPU: 274.132, 0.00396115/step Wall: 274.132, 0.00396115/step, 0.000132038 hours remaining, 109.554688 MB of memory in use. ENERGY: 68280 421.1961 1239.7080 1863.4914 58.6000 -16.1416 -1187.1218 125.0107 0.0000 1523.2566 4027.9994 168.2479 2504.7428 4047.5191 165.7244 LDB: ============= START OF LOAD BALANCING ============== 276.556 LDB: ============== END OF LOAD BALANCING =============== 276.556 LDB: =============== DONE WITH MIGRATION ================ 276.556 PRESSURE: 68320 0 0 0 0 0 0 0 0 0 GPRESSURE: 68320 0 0 0 0 0 0 0 0 0 PRESSAVG: 68320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68320 0 0 0 0 0 0 0 0 0 TIMING: 68320 CPU: 274.29, 0.00395703/step Wall: 274.29, 0.00395703/step, 8.79339e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 68320 420.7011 1238.8504 1858.8613 60.2185 -16.7566 -1168.5727 120.0174 0.0000 1510.3900 4023.7094 166.8268 2513.3195 4043.0569 166.2759 PRESSURE: 68360 0 0 0 0 0 0 0 0 0 GPRESSURE: 68360 0 0 0 0 0 0 0 0 0 PRESSAVG: 68360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68360 0 0 0 0 0 0 0 0 0 TIMING: 68360 CPU: 274.448, 0.0039542/step Wall: 274.448, 0.0039542/step, 4.39356e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 68360 419.5465 1247.7227 1858.4594 57.9549 -16.6665 -1164.6723 112.6239 0.0000 1523.3706 4038.3392 168.2605 2514.9686 4057.1338 166.7705 PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 PRESSAVG: 68400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68400 0 0 0 0 0 0 0 0 0 TIMING: 68400 CPU: 274.608, 0.00398282/step Wall: 274.608, 0.00398282/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68400 411.5731 1268.7972 1854.8940 59.7095 -16.1605 -1183.4014 114.6085 0.0000 1532.7512 4042.7716 169.2966 2510.0204 4060.8907 167.8348 TCL: Setting parameter langevintemp to 173 TCL: Running for 600 steps PRESSURE: 68400 0 0 0 0 0 0 0 0 0 GPRESSURE: 68400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68400 411.5731 1268.7972 1854.8940 59.7095 -16.1605 -1183.4014 114.6085 0.0000 1532.7294 4042.7499 169.2942 2510.0204 4061.5998 169.2942 PRESSURE: 68440 0 0 0 0 0 0 0 0 0 GPRESSURE: 68440 0 0 0 0 0 0 0 0 0 PRESSAVG: 68440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68440 CPU: 274.771, 0.00394955/step Wall: 274.771, 0.00394955/step, 0.000614374 hours remaining, 109.554688 MB of memory in use. ENERGY: 68440 428.2133 1280.3135 1868.1567 68.5369 -17.0158 -1172.5215 112.7221 0.0000 1485.1941 4053.5993 164.0438 2568.4052 4072.3437 167.3253 PRESSURE: 68480 0 0 0 0 0 0 0 0 0 GPRESSURE: 68480 0 0 0 0 0 0 0 0 0 PRESSAVG: 68480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68480 CPU: 274.929, 0.00395038/step Wall: 274.929, 0.00395038/step, 0.00057061 hours remaining, 109.554688 MB of memory in use. ENERGY: 68480 397.4107 1249.9051 1873.9087 67.0884 -16.9836 -1144.7956 108.7488 0.0000 1525.3860 4060.6685 168.4831 2535.2825 4079.1986 166.9820 PRESSURE: 68520 0 0 0 0 0 0 0 0 0 GPRESSURE: 68520 0 0 0 0 0 0 0 0 0 PRESSAVG: 68520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68520 CPU: 275.087, 0.0039507/step Wall: 275.087, 0.0039507/step, 0.00052676 hours remaining, 109.554688 MB of memory in use. ENERGY: 68520 426.2717 1305.4779 1861.3954 64.1986 -16.6443 -1186.3929 119.8897 0.0000 1493.3643 4067.5606 164.9462 2574.1963 4084.2485 169.3820 PRESSURE: 68560 0 0 0 0 0 0 0 0 0 GPRESSURE: 68560 0 0 0 0 0 0 0 0 0 PRESSAVG: 68560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68560 CPU: 275.245, 0.0039518/step Wall: 275.245, 0.0039518/step, 0.000482998 hours remaining, 109.554688 MB of memory in use. ENERGY: 68560 408.6291 1281.8451 1885.6597 59.1141 -17.5466 -1182.9518 118.3812 0.0000 1515.9539 4069.0847 167.4413 2553.1308 4087.9608 167.9618 PRESSURE: 68600 0 0 0 0 0 0 0 0 0 GPRESSURE: 68600 0 0 0 0 0 0 0 0 0 PRESSAVG: 68600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68600 CPU: 275.404, 0.00395113/step Wall: 275.404, 0.00395113/step, 0.000439014 hours remaining, 109.554688 MB of memory in use. ENERGY: 68600 401.1688 1276.8487 1872.4774 64.6465 -16.6653 -1157.9791 117.5756 0.0000 1511.2646 4069.3373 166.9234 2558.0727 4087.2882 167.3965 PRESSURE: 68640 0 0 0 0 0 0 0 0 0 GPRESSURE: 68640 0 0 0 0 0 0 0 0 0 PRESSAVG: 68640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68640 CPU: 275.563, 0.00398642/step Wall: 275.563, 0.00398642/step, 0.000398642 hours remaining, 109.554688 MB of memory in use. ENERGY: 68640 406.2533 1237.6604 1882.4795 71.8563 -16.6428 -1173.7350 115.7791 0.0000 1541.0279 4064.6786 170.2108 2523.6507 4084.5351 168.6429 PRESSURE: 68680 0 0 0 0 0 0 0 0 0 GPRESSURE: 68680 0 0 0 0 0 0 0 0 0 PRESSAVG: 68680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68680 CPU: 275.721, 0.00395088/step Wall: 275.721, 0.00395088/step, 0.000351189 hours remaining, 109.554688 MB of memory in use. ENERGY: 68680 418.5890 1248.7754 1871.9066 65.0069 -17.1288 -1174.0057 117.7400 0.0000 1542.0525 4072.9359 170.3240 2530.8834 4091.5251 168.4500 PRESSURE: 68720 0 0 0 0 0 0 0 0 0 GPRESSURE: 68720 0 0 0 0 0 0 0 0 0 PRESSAVG: 68720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68720 CPU: 275.879, 0.00395212/step Wall: 275.879, 0.00395212/step, 0.000307387 hours remaining, 109.554688 MB of memory in use. ENERGY: 68720 418.6963 1273.7890 1877.2036 68.0075 -16.7969 -1175.3892 122.9089 0.0000 1520.7410 4089.1602 167.9701 2568.4192 4107.2703 169.1968 PRESSURE: 68760 0 0 0 0 0 0 0 0 0 GPRESSURE: 68760 0 0 0 0 0 0 0 0 0 PRESSAVG: 68760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 68760 CPU: 276.037, 0.00395027/step Wall: 276.037, 0.00395027/step, 0.000263352 hours remaining, 109.554688 MB of memory in use. ENERGY: 68760 431.1906 1239.1641 1866.8768 60.3105 -16.5035 -1150.1953 124.1539 0.0000 1544.3002 4099.2974 170.5723 2554.9972 4118.0264 169.5963 PRESSURE: 68800 0 0 0 0 0 0 0 0 0 GPRESSURE: 68800 0 0 0 0 0 0 0 0 0 PRESSAVG: 68800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68800 0 0 0 0 0 0 0 0 0 TIMING: 68800 CPU: 276.195, 0.0039487/step Wall: 276.195, 0.0039487/step, 0.000219372 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 68800 409.2300 1262.6177 1867.3213 67.2451 -16.9512 -1129.8979 113.6220 0.0000 1525.6836 4098.8707 168.5160 2573.1870 4116.7800 170.3919 PRESSURE: 68840 0 0 0 0 0 0 0 0 0 GPRESSURE: 68840 0 0 0 0 0 0 0 0 0 PRESSAVG: 68840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68840 0 0 0 0 0 0 0 0 0 TIMING: 68840 CPU: 276.353, 0.00395305/step Wall: 276.353, 0.00395305/step, 0.000175691 hours remaining, 109.554688 MB of memory in use. ENERGY: 68840 428.9397 1275.2791 1873.8948 58.6781 -16.5079 -1180.2319 105.8352 0.0000 1558.6639 4104.5510 172.1588 2545.8871 4124.2000 170.6931 PRESSURE: 68880 0 0 0 0 0 0 0 0 0 GPRESSURE: 68880 0 0 0 0 0 0 0 0 0 PRESSAVG: 68880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68880 0 0 0 0 0 0 0 0 0 TIMING: 68880 CPU: 276.513, 0.00399182/step Wall: 276.513, 0.00399182/step, 0.000133061 hours remaining, 109.554688 MB of memory in use. ENERGY: 68880 419.6947 1238.0737 1875.6744 67.0340 -16.6079 -1141.3412 105.3894 0.0000 1555.0309 4102.9480 171.7575 2547.9171 4123.7690 171.9514 PRESSURE: 68920 0 0 0 0 0 0 0 0 0 GPRESSURE: 68920 0 0 0 0 0 0 0 0 0 PRESSAVG: 68920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68920 0 0 0 0 0 0 0 0 0 TIMING: 68920 CPU: 276.671, 0.00395005/step Wall: 276.671, 0.00395005/step, 8.77788e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 68920 420.6731 1254.6520 1878.1056 58.8719 -15.8591 -1142.2167 106.7793 0.0000 1546.0903 4107.0964 170.7700 2561.0061 4125.3904 169.7307 PRESSURE: 68960 0 0 0 0 0 0 0 0 0 GPRESSURE: 68960 0 0 0 0 0 0 0 0 0 PRESSAVG: 68960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 68960 0 0 0 0 0 0 0 0 0 TIMING: 68960 CPU: 276.829, 0.0039509/step Wall: 276.829, 0.0039509/step, 4.38989e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 68960 428.0461 1244.3898 1871.0763 60.6019 -15.8729 -1166.6919 115.7907 0.0000 1565.9790 4103.3189 172.9667 2537.3399 4124.0280 170.2847 PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 PRESSAVG: 69000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69000 0 0 0 0 0 0 0 0 0 TIMING: 69000 CPU: 276.987, 0.00395043/step Wall: 276.987, 0.00395043/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 69000 425.1966 1267.6824 1859.1305 60.1009 -15.6430 -1189.4974 121.5375 0.0000 1577.9688 4106.4762 174.2910 2528.5074 4126.1792 170.3298 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 69000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 69000 WRITING COORDINATES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 69000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 174 TCL: Running for 600 steps PRESSURE: 69000 0 0 0 0 0 0 0 0 0 GPRESSURE: 69000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 69000 425.1966 1267.6824 1859.1305 60.1009 -15.6430 -1189.4974 121.5375 0.0000 1577.9427 4106.4501 174.2882 2528.5074 4126.7553 174.2882 PRESSURE: 69040 0 0 0 0 0 0 0 0 0 GPRESSURE: 69040 0 0 0 0 0 0 0 0 0 PRESSAVG: 69040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69040 CPU: 277.186, 0.0039632/step Wall: 277.186, 0.0039632/step, 0.000616497 hours remaining, 109.554688 MB of memory in use. ENERGY: 69040 420.1239 1282.6716 1867.2755 62.1329 -16.0448 -1144.0880 111.5354 0.0000 1528.4205 4112.0269 168.8183 2583.6064 4130.0717 169.7406 PRESSURE: 69080 0 0 0 0 0 0 0 0 0 GPRESSURE: 69080 0 0 0 0 0 0 0 0 0 PRESSAVG: 69080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69080 CPU: 277.344, 0.00395265/step Wall: 277.344, 0.00395265/step, 0.000570939 hours remaining, 109.554688 MB of memory in use. ENERGY: 69080 440.1180 1263.4562 1862.6184 57.6725 -15.7379 -1158.1770 113.2975 0.0000 1536.8651 4100.1129 169.7510 2563.2478 4119.1254 169.7149 PRESSURE: 69120 0 0 0 0 0 0 0 0 0 GPRESSURE: 69120 0 0 0 0 0 0 0 0 0 PRESSAVG: 69120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69120 CPU: 277.503, 0.00396488/step Wall: 277.503, 0.00396488/step, 0.00052865 hours remaining, 109.554688 MB of memory in use. ENERGY: 69120 438.0023 1265.6794 1863.9162 59.0918 -16.0903 -1162.2865 107.5126 0.0000 1532.5815 4088.4070 169.2779 2555.8255 4107.0127 170.4028 PRESSURE: 69160 0 0 0 0 0 0 0 0 0 GPRESSURE: 69160 0 0 0 0 0 0 0 0 0 PRESSAVG: 69160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69160 CPU: 277.662, 0.0039812/step Wall: 277.662, 0.0039812/step, 0.000486591 hours remaining, 109.554688 MB of memory in use. ENERGY: 69160 421.6896 1288.3243 1866.2020 60.7566 -15.6212 -1179.1983 113.5164 0.0000 1528.5410 4084.2102 168.8316 2555.6693 4102.3665 170.1416 PRESSURE: 69200 0 0 0 0 0 0 0 0 0 GPRESSURE: 69200 0 0 0 0 0 0 0 0 0 PRESSAVG: 69200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69200 CPU: 277.82, 0.00395045/step Wall: 277.82, 0.00395045/step, 0.000438939 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69200 429.9179 1229.2121 1873.8486 68.4321 -16.3335 -1139.7245 105.9478 0.0000 1522.7980 4074.0985 168.1973 2551.3006 4092.1896 168.6342 PRESSURE: 69240 0 0 0 0 0 0 0 0 0 GPRESSURE: 69240 0 0 0 0 0 0 0 0 0 PRESSAVG: 69240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69240 CPU: 277.978, 0.00395485/step Wall: 277.978, 0.00395482/step, 0.000395482 hours remaining, 109.554688 MB of memory in use. ENERGY: 69240 446.1868 1246.9839 1857.0733 66.5528 -16.6893 -1165.5715 110.1326 0.0000 1535.8810 4080.5496 169.6423 2544.6686 4098.8269 168.7754 PRESSURE: 69280 0 0 0 0 0 0 0 0 0 GPRESSURE: 69280 0 0 0 0 0 0 0 0 0 PRESSAVG: 69280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69280 CPU: 278.136, 0.00395233/step Wall: 278.136, 0.00395235/step, 0.00035132 hours remaining, 109.554688 MB of memory in use. ENERGY: 69280 410.6392 1302.7827 1854.4572 65.0748 -17.3030 -1181.8640 105.5331 0.0000 1547.4734 4086.7933 170.9227 2539.3199 4104.4507 169.5271 PRESSURE: 69320 0 0 0 0 0 0 0 0 0 GPRESSURE: 69320 0 0 0 0 0 0 0 0 0 PRESSAVG: 69320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69320 CPU: 278.295, 0.00396482/step Wall: 278.295, 0.00396482/step, 0.000308375 hours remaining, 109.554688 MB of memory in use. ENERGY: 69320 418.5885 1261.6127 1876.0332 58.8536 -17.0201 -1179.4786 107.8270 0.0000 1551.8690 4078.2853 171.4083 2526.4163 4097.1346 170.4147 PRESSURE: 69360 0 0 0 0 0 0 0 0 0 GPRESSURE: 69360 0 0 0 0 0 0 0 0 0 PRESSAVG: 69360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69360 CPU: 278.453, 0.00396055/step Wall: 278.453, 0.00396055/step, 0.000264037 hours remaining, 109.554688 MB of memory in use. ENERGY: 69360 419.9850 1242.8410 1865.1230 64.7599 -17.3047 -1152.3755 107.6462 0.0000 1551.9264 4082.6014 171.4146 2530.6750 4103.0395 168.6815 PRESSURE: 69400 0 0 0 0 0 0 0 0 0 GPRESSURE: 69400 0 0 0 0 0 0 0 0 0 PRESSAVG: 69400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69400 0 0 0 0 0 0 0 0 0 TIMING: 69400 CPU: 278.613, 0.00399442/step Wall: 278.613, 0.00399442/step, 0.000221912 hours remaining, 109.554688 MB of memory in use. ENERGY: 69400 404.9168 1225.4995 1874.4899 58.3602 -16.7712 -1154.6365 108.9089 0.0000 1580.5682 4081.3358 174.5782 2500.7676 4101.5368 168.7824 PRESSURE: 69440 0 0 0 0 0 0 0 0 0 GPRESSURE: 69440 0 0 0 0 0 0 0 0 0 PRESSAVG: 69440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69440 0 0 0 0 0 0 0 0 0 TIMING: 69440 CPU: 278.772, 0.00395883/step Wall: 278.772, 0.00395883/step, 0.000175948 hours remaining, 109.554688 MB of memory in use. ENERGY: 69440 415.6720 1266.2028 1872.3282 63.3130 -16.3708 -1168.3945 113.7593 0.0000 1532.5262 4079.0361 169.2718 2546.5099 4096.9081 169.1877 PRESSURE: 69480 0 0 0 0 0 0 0 0 0 GPRESSURE: 69480 0 0 0 0 0 0 0 0 0 PRESSAVG: 69480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69480 0 0 0 0 0 0 0 0 0 TIMING: 69480 CPU: 278.93, 0.00395373/step Wall: 278.93, 0.00395373/step, 0.000131791 hours remaining, 109.554688 MB of memory in use. ENERGY: 69480 418.1555 1261.9108 1872.4319 60.7957 -15.4674 -1148.8467 110.0862 0.0000 1512.6824 4071.7484 167.0800 2559.0660 4089.8237 168.6877 PRESSURE: 69520 0 0 0 0 0 0 0 0 0 GPRESSURE: 69520 0 0 0 0 0 0 0 0 0 PRESSAVG: 69520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69520 0 0 0 0 0 0 0 0 0 TIMING: 69520 CPU: 279.088, 0.00395377/step Wall: 279.088, 0.00395377/step, 8.78616e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 69520 421.5905 1260.0187 1883.4168 62.8082 -16.7723 -1167.1857 99.4955 0.0000 1543.6908 4087.0625 170.5049 2543.3717 4106.4708 168.5373 PRESSURE: 69560 0 0 0 0 0 0 0 0 0 GPRESSURE: 69560 0 0 0 0 0 0 0 0 0 PRESSAVG: 69560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69560 0 0 0 0 0 0 0 0 0 TIMING: 69560 CPU: 279.246, 0.0039513/step Wall: 279.246, 0.0039513/step, 4.39033e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 69560 410.1350 1246.2934 1880.9010 70.5875 -15.8401 -1168.3368 103.5890 0.0000 1575.0781 4102.4071 173.9718 2527.3289 4123.1891 169.6137 PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 PRESSAVG: 69600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69600 0 0 0 0 0 0 0 0 0 TIMING: 69600 CPU: 279.404, 0.00394645/step Wall: 279.404, 0.00394645/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69600 435.5507 1270.1765 1871.1241 66.9177 -16.2100 -1175.3858 107.0277 0.0000 1563.2927 4122.4936 172.6700 2559.2009 4140.8158 169.9349 TCL: Setting parameter langevintemp to 175 TCL: Running for 600 steps PRESSURE: 69600 0 0 0 0 0 0 0 0 0 GPRESSURE: 69600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 69600 435.5507 1270.1765 1871.1241 66.9177 -16.2100 -1175.3858 107.0277 0.0000 1563.2666 4122.4675 172.6671 2559.2009 4140.8822 172.6671 PRESSURE: 69640 0 0 0 0 0 0 0 0 0 GPRESSURE: 69640 0 0 0 0 0 0 0 0 0 PRESSAVG: 69640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69640 CPU: 279.569, 0.00398628/step Wall: 279.569, 0.00398628/step, 0.000620087 hours remaining, 109.554688 MB of memory in use. ENERGY: 69640 443.1737 1284.5105 1889.0699 62.9445 -16.7949 -1179.5308 109.1584 0.0000 1536.3355 4128.8668 169.6925 2592.5313 4147.3783 171.8759 PRESSURE: 69680 0 0 0 0 0 0 0 0 0 GPRESSURE: 69680 0 0 0 0 0 0 0 0 0 PRESSAVG: 69680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69680 CPU: 279.727, 0.00395052/step Wall: 279.727, 0.00395052/step, 0.000570631 hours remaining, 109.554688 MB of memory in use. ENERGY: 69680 434.0933 1289.7035 1883.0728 64.3333 -16.6510 -1149.9574 113.5980 0.0000 1532.7144 4150.9069 169.2926 2618.1925 4169.0173 171.7913 PRESSURE: 69720 0 0 0 0 0 0 0 0 0 GPRESSURE: 69720 0 0 0 0 0 0 0 0 0 PRESSAVG: 69720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69720 CPU: 279.885, 0.0039523/step Wall: 279.885, 0.00395228/step, 0.00052697 hours remaining, 109.554688 MB of memory in use. ENERGY: 69720 433.8660 1277.0280 1868.6781 69.1732 -16.3473 -1148.9698 113.9386 0.0000 1545.9751 4143.3417 170.7573 2597.3666 4161.8124 171.0589 PRESSURE: 69760 0 0 0 0 0 0 0 0 0 GPRESSURE: 69760 0 0 0 0 0 0 0 0 0 PRESSAVG: 69760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69760 CPU: 280.043, 0.00395435/step Wall: 280.043, 0.00395437/step, 0.000483312 hours remaining, 109.554688 MB of memory in use. ENERGY: 69760 444.1379 1228.9787 1883.6153 64.2850 -16.1041 -1142.0419 119.3024 0.0000 1561.7231 4143.8963 172.4967 2582.1732 4161.5096 172.9418 PRESSURE: 69800 0 0 0 0 0 0 0 0 0 GPRESSURE: 69800 0 0 0 0 0 0 0 0 0 PRESSAVG: 69800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69800 CPU: 280.201, 0.00395018/step Wall: 280.201, 0.00395015/step, 0.000438905 hours remaining, 109.554688 MB of memory in use. ENERGY: 69800 425.3831 1289.4225 1890.7399 57.6470 -15.5966 -1164.5589 127.7317 0.0000 1526.8665 4137.6351 168.6467 2610.7686 4155.2528 170.6180 PRESSURE: 69840 0 0 0 0 0 0 0 0 0 GPRESSURE: 69840 0 0 0 0 0 0 0 0 0 PRESSAVG: 69840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69840 CPU: 280.359, 0.00395417/step Wall: 280.359, 0.0039542/step, 0.00039542 hours remaining, 109.554688 MB of memory in use. ENERGY: 69840 430.2004 1284.6890 1877.7743 55.9521 -16.0412 -1168.1813 123.4736 0.0000 1544.4258 4132.2926 170.5861 2587.8668 4151.0968 170.9181 PRESSURE: 69880 0 0 0 0 0 0 0 0 0 GPRESSURE: 69880 0 0 0 0 0 0 0 0 0 PRESSAVG: 69880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69880 CPU: 280.519, 0.00399287/step Wall: 280.519, 0.00399287/step, 0.000354922 hours remaining, 109.554688 MB of memory in use. ENERGY: 69880 428.6846 1271.2482 1857.5742 55.5206 -16.6832 -1131.9719 117.1424 0.0000 1559.1777 4140.6925 172.2155 2581.5148 4160.4862 171.3063 PRESSURE: 69920 0 0 0 0 0 0 0 0 0 GPRESSURE: 69920 0 0 0 0 0 0 0 0 0 PRESSAVG: 69920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69920 CPU: 280.677, 0.00395375/step Wall: 280.677, 0.00395375/step, 0.000307514 hours remaining, 109.554688 MB of memory in use. ENERGY: 69920 425.7750 1298.0519 1881.6208 64.7714 -15.5161 -1192.2879 115.9454 0.0000 1556.6858 4135.0462 171.9403 2578.3604 4155.0347 172.6771 PRESSURE: 69960 0 0 0 0 0 0 0 0 0 GPRESSURE: 69960 0 0 0 0 0 0 0 0 0 PRESSAVG: 69960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 69960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 69960 CPU: 280.835, 0.00395215/step Wall: 280.835, 0.00395213/step, 0.000263475 hours remaining, 109.554688 MB of memory in use. ENERGY: 69960 407.3823 1295.9126 1871.2455 69.2417 -16.1079 -1148.9589 116.1024 0.0000 1562.8307 4157.6485 172.6190 2594.8177 4174.6783 172.6782 PRESSURE: 70000 0 0 0 0 0 0 0 0 0 GPRESSURE: 70000 0 0 0 0 0 0 0 0 0 PRESSAVG: 70000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70000 0 0 0 0 0 0 0 0 0 TIMING: 70000 CPU: 280.993, 0.00395443/step Wall: 280.993, 0.00395445/step, 0.000219692 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70000 435.5676 1275.3091 1882.8042 66.1239 -16.7633 -1159.1764 114.4081 0.0000 1562.5662 4160.8395 172.5898 2598.2732 4179.7146 173.4104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 70040 0 0 0 0 0 0 0 0 0 GPRESSURE: 70040 0 0 0 0 0 0 0 0 0 PRESSAVG: 70040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70040 0 0 0 0 0 0 0 0 0 TIMING: 70040 CPU: 281.183, 0.00474437/step Wall: 281.183, 0.00474437/step, 0.000210861 hours remaining, 109.554688 MB of memory in use. ENERGY: 70040 407.0918 1287.6907 1883.6207 63.2707 -16.7018 -1161.7474 114.5290 0.0000 1573.7809 4151.5346 173.8285 2577.7537 4171.3374 174.1534 PRESSURE: 70080 0 0 0 0 0 0 0 0 0 GPRESSURE: 70080 0 0 0 0 0 0 0 0 0 PRESSAVG: 70080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70080 0 0 0 0 0 0 0 0 0 TIMING: 70080 CPU: 281.341, 0.0039533/step Wall: 281.341, 0.0039533/step, 0.000131777 hours remaining, 109.554688 MB of memory in use. ENERGY: 70080 449.4902 1271.0494 1890.5232 70.9219 -16.4488 -1196.6465 118.7728 0.0000 1562.4494 4150.1117 172.5769 2587.6623 4169.4445 173.4494 PRESSURE: 70120 0 0 0 0 0 0 0 0 0 GPRESSURE: 70120 0 0 0 0 0 0 0 0 0 PRESSAVG: 70120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70120 0 0 0 0 0 0 0 0 0 TIMING: 70120 CPU: 281.5, 0.00395553/step Wall: 281.5, 0.00395553/step, 8.79006e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 70120 430.0490 1304.9056 1876.7272 68.9922 -16.1211 -1178.9325 122.6700 0.0000 1548.8007 4157.0910 171.0693 2608.2903 4175.3074 172.3682 PRESSURE: 70160 0 0 0 0 0 0 0 0 0 GPRESSURE: 70160 0 0 0 0 0 0 0 0 0 PRESSAVG: 70160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70160 0 0 0 0 0 0 0 0 0 TIMING: 70160 CPU: 281.659, 0.003987/step Wall: 281.659, 0.003987/step, 4.43e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 70160 424.4532 1279.4447 1886.1226 72.1939 -17.0762 -1169.8371 109.6504 0.0000 1561.2239 4146.1755 172.4415 2584.9515 4166.3540 171.9462 PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 PRESSAVG: 70200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70200 0 0 0 0 0 0 0 0 0 TIMING: 70200 CPU: 281.817, 0.00395065/step Wall: 281.817, 0.00395065/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 70200 442.1393 1275.0245 1877.4026 66.2285 -17.6904 -1164.0623 102.0386 0.0000 1572.2247 4153.3056 173.6566 2581.0809 4171.9161 173.7457 TCL: Setting parameter langevintemp to 176 TCL: Running for 600 steps PRESSURE: 70200 0 0 0 0 0 0 0 0 0 GPRESSURE: 70200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 70200 442.1393 1275.0245 1877.4026 66.2285 -17.6904 -1164.0623 102.0386 0.0000 1572.2004 4153.2813 173.6539 2581.0809 4171.7134 173.6539 PRESSURE: 70240 0 0 0 0 0 0 0 0 0 GPRESSURE: 70240 0 0 0 0 0 0 0 0 0 PRESSAVG: 70240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70240 CPU: 281.981, 0.0039513/step Wall: 281.981, 0.0039513/step, 0.000614647 hours remaining, 109.554688 MB of memory in use. ENERGY: 70240 431.2157 1316.2919 1888.4639 58.8743 -17.0979 -1177.6175 116.6652 0.0000 1546.4410 4163.2367 170.8087 2616.7957 4180.0522 173.4757 PRESSURE: 70280 0 0 0 0 0 0 0 0 0 GPRESSURE: 70280 0 0 0 0 0 0 0 0 0 PRESSAVG: 70280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70280 CPU: 282.139, 0.00395433/step Wall: 282.139, 0.00395433/step, 0.000571181 hours remaining, 109.554688 MB of memory in use. ENERGY: 70280 426.0139 1317.6464 1873.2179 68.3741 -17.5504 -1166.9317 117.4361 0.0000 1552.2407 4170.4469 171.4493 2618.2062 4186.1186 172.7679 PRESSURE: 70320 0 0 0 0 0 0 0 0 0 GPRESSURE: 70320 0 0 0 0 0 0 0 0 0 PRESSAVG: 70320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70320 CPU: 282.297, 0.00395362/step Wall: 282.297, 0.00395362/step, 0.00052715 hours remaining, 109.554688 MB of memory in use. ENERGY: 70320 442.5400 1310.8466 1867.6152 61.8440 -17.0261 -1162.9467 116.0653 0.0000 1547.1943 4166.1326 170.8919 2618.9383 4183.6533 173.9167 PRESSURE: 70360 0 0 0 0 0 0 0 0 0 GPRESSURE: 70360 0 0 0 0 0 0 0 0 0 PRESSAVG: 70360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70360 CPU: 282.455, 0.0039575/step Wall: 282.455, 0.0039575/step, 0.000483695 hours remaining, 109.554688 MB of memory in use. ENERGY: 70360 438.1758 1265.7429 1866.0680 69.8929 -16.0982 -1172.0685 115.8784 0.0000 1586.9415 4154.5328 175.2821 2567.5913 4174.7448 173.4911 PRESSURE: 70400 0 0 0 0 0 0 0 0 0 GPRESSURE: 70400 0 0 0 0 0 0 0 0 0 PRESSAVG: 70400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70400 CPU: 282.615, 0.00399085/step Wall: 282.615, 0.00399085/step, 0.000443427 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70400 415.5568 1322.8964 1894.7863 67.6826 -15.6067 -1191.0187 108.3818 0.0000 1553.1366 4155.8150 171.5483 2602.6784 4175.7534 172.7643 PRESSURE: 70440 0 0 0 0 0 0 0 0 0 GPRESSURE: 70440 0 0 0 0 0 0 0 0 0 PRESSAVG: 70440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70440 CPU: 282.773, 0.0039547/step Wall: 282.773, 0.0039547/step, 0.00039547 hours remaining, 109.554688 MB of memory in use. ENERGY: 70440 421.0052 1275.7152 1881.9570 64.3308 -16.2007 -1146.6158 106.3886 0.0000 1581.1176 4167.6978 174.6388 2586.5803 4187.0863 173.1369 PRESSURE: 70480 0 0 0 0 0 0 0 0 0 GPRESSURE: 70480 0 0 0 0 0 0 0 0 0 PRESSAVG: 70480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70480 CPU: 282.931, 0.00395547/step Wall: 282.931, 0.00395547/step, 0.000351597 hours remaining, 109.554688 MB of memory in use. ENERGY: 70480 439.2329 1303.5700 1884.6925 61.4647 -16.3258 -1198.2036 123.7233 0.0000 1553.6866 4151.8406 171.6090 2598.1540 4169.2502 173.1473 PRESSURE: 70520 0 0 0 0 0 0 0 0 0 GPRESSURE: 70520 0 0 0 0 0 0 0 0 0 PRESSAVG: 70520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70520 CPU: 283.09, 0.00395458/step Wall: 283.09, 0.00395458/step, 0.000307578 hours remaining, 109.554688 MB of memory in use. ENERGY: 70520 425.5919 1282.9744 1884.1286 56.2155 -15.5900 -1171.9834 123.1070 0.0000 1561.0590 4145.5029 172.4233 2584.4439 4165.4951 172.0944 PRESSURE: 70560 0 0 0 0 0 0 0 0 0 GPRESSURE: 70560 0 0 0 0 0 0 0 0 0 PRESSAVG: 70560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70560 CPU: 283.248, 0.0039622/step Wall: 283.248, 0.0039622/step, 0.000264147 hours remaining, 109.554688 MB of memory in use. ENERGY: 70560 433.7589 1275.5444 1868.6039 73.4456 -16.4381 -1167.9677 117.6562 0.0000 1570.3924 4154.9955 173.4542 2584.6031 4173.3115 172.4289 PRESSURE: 70600 0 0 0 0 0 0 0 0 0 GPRESSURE: 70600 0 0 0 0 0 0 0 0 0 PRESSAVG: 70600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70600 0 0 0 0 0 0 0 0 0 TIMING: 70600 CPU: 283.406, 0.00395277/step Wall: 283.406, 0.00395277/step, 0.000219598 hours remaining, 109.554688 MB of memory in use. ENERGY: 70600 410.0527 1286.2687 1870.4821 65.4887 -16.5769 -1148.3343 110.6403 0.0000 1565.5871 4143.6083 172.9235 2578.0212 4164.0446 172.4468 PRESSURE: 70640 0 0 0 0 0 0 0 0 0 GPRESSURE: 70640 0 0 0 0 0 0 0 0 0 PRESSAVG: 70640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70640 0 0 0 0 0 0 0 0 0 TIMING: 70640 CPU: 283.566, 0.00398708/step Wall: 283.566, 0.00398705/step, 0.000177202 hours remaining, 109.554688 MB of memory in use. ENERGY: 70640 428.9504 1283.9569 1873.8161 62.4748 -16.6087 -1152.4934 111.1590 0.0000 1561.8307 4153.0857 172.5086 2591.2550 4171.1101 172.7043 PRESSURE: 70680 0 0 0 0 0 0 0 0 0 GPRESSURE: 70680 0 0 0 0 0 0 0 0 0 PRESSAVG: 70680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70680 0 0 0 0 0 0 0 0 0 TIMING: 70680 CPU: 283.724, 0.00395164/step Wall: 283.724, 0.00395167/step, 0.000131722 hours remaining, 109.554688 MB of memory in use. ENERGY: 70680 431.9256 1294.0560 1865.0200 63.3314 -15.5521 -1166.7748 116.5040 0.0000 1579.4191 4167.9292 174.4512 2588.5101 4187.0826 173.8031 PRESSURE: 70720 0 0 0 0 0 0 0 0 0 GPRESSURE: 70720 0 0 0 0 0 0 0 0 0 PRESSAVG: 70720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70720 0 0 0 0 0 0 0 0 0 TIMING: 70720 CPU: 283.882, 0.0039554/step Wall: 283.882, 0.0039554/step, 8.78978e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 70720 427.3629 1275.3983 1877.1259 66.8074 -16.5692 -1158.8059 121.0054 0.0000 1570.6859 4163.0106 173.4866 2592.3248 4181.6488 173.5609 PRESSURE: 70760 0 0 0 0 0 0 0 0 0 GPRESSURE: 70760 0 0 0 0 0 0 0 0 0 PRESSAVG: 70760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70760 0 0 0 0 0 0 0 0 0 TIMING: 70760 CPU: 284.04, 0.00395375/step Wall: 284.04, 0.00395375/step, 4.39306e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 70760 423.6673 1308.8579 1874.3955 65.7974 -16.4047 -1166.2502 117.8855 0.0000 1553.9322 4161.8809 171.6361 2607.9487 4178.7133 173.8690 PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 PRESSAVG: 70800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70800 0 0 0 0 0 0 0 0 0 TIMING: 70800 CPU: 284.198, 0.0039476/step Wall: 284.198, 0.0039476/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70800 436.5288 1260.7772 1899.6070 61.0936 -16.7336 -1144.9169 115.8028 0.0000 1548.3085 4160.4675 171.0150 2612.1589 4179.5855 172.5697 TCL: Setting parameter langevintemp to 177 TCL: Running for 600 steps PRESSURE: 70800 0 0 0 0 0 0 0 0 0 GPRESSURE: 70800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70800 436.5288 1260.7772 1899.6070 61.0936 -16.7336 -1144.9169 115.8028 0.0000 1548.2841 4160.4430 171.0123 2612.1589 4180.6909 171.0123 PRESSURE: 70840 0 0 0 0 0 0 0 0 0 GPRESSURE: 70840 0 0 0 0 0 0 0 0 0 PRESSAVG: 70840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70840 CPU: 284.362, 0.0039491/step Wall: 284.362, 0.0039491/step, 0.000614304 hours remaining, 109.554688 MB of memory in use. ENERGY: 70840 439.2228 1297.9960 1884.1982 67.6603 -16.4207 -1177.2211 117.2596 0.0000 1556.2256 4168.9207 171.8894 2612.6951 4187.0798 174.0608 PRESSURE: 70880 0 0 0 0 0 0 0 0 0 GPRESSURE: 70880 0 0 0 0 0 0 0 0 0 PRESSAVG: 70880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70880 CPU: 284.521, 0.00398273/step Wall: 284.521, 0.00398273/step, 0.000575283 hours remaining, 109.554688 MB of memory in use. ENERGY: 70880 423.3096 1277.5742 1907.4342 59.8929 -16.5036 -1140.2447 117.1385 0.0000 1556.0417 4184.6429 171.8691 2628.6012 4201.4462 172.5879 PRESSURE: 70920 0 0 0 0 0 0 0 0 0 GPRESSURE: 70920 0 0 0 0 0 0 0 0 0 PRESSAVG: 70920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70920 CPU: 284.68, 0.00396232/step Wall: 284.68, 0.0039623/step, 0.000528306 hours remaining, 109.554688 MB of memory in use. ENERGY: 70920 435.7063 1273.7188 1874.5784 65.5969 -16.6824 -1162.8937 114.4801 0.0000 1607.0374 4191.5419 177.5018 2584.5045 4211.8868 174.7217 PRESSURE: 70960 0 0 0 0 0 0 0 0 0 GPRESSURE: 70960 0 0 0 0 0 0 0 0 0 PRESSAVG: 70960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 70960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 70960 CPU: 284.838, 0.0039575/step Wall: 284.838, 0.00395753/step, 0.000483698 hours remaining, 109.554688 MB of memory in use. ENERGY: 70960 426.8698 1289.3644 1878.2851 62.1879 -16.0096 -1148.8456 112.6807 0.0000 1589.0880 4193.6207 175.5192 2604.5327 4213.7276 174.8886 PRESSURE: 71000 0 0 0 0 0 0 0 0 0 GPRESSURE: 71000 0 0 0 0 0 0 0 0 0 PRESSAVG: 71000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71000 CPU: 284.996, 0.00395682/step Wall: 284.996, 0.00395682/step, 0.000439647 hours remaining, 109.554688 MB of memory in use. ENERGY: 71000 429.2471 1332.1946 1874.8230 60.8122 -16.5333 -1173.1159 109.9963 0.0000 1566.9981 4184.4221 173.0793 2617.4240 4203.3286 175.4493 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 71000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 71000 WRITING COORDINATES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 71000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71040 0 0 0 0 0 0 0 0 0 GPRESSURE: 71040 0 0 0 0 0 0 0 0 0 PRESSAVG: 71040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71040 CPU: 285.191, 0.00487447/step Wall: 285.191, 0.00487447/step, 0.000487447 hours remaining, 109.554688 MB of memory in use. ENERGY: 71040 415.7569 1282.9188 1891.2762 70.1784 -15.5101 -1160.0759 115.3105 0.0000 1581.8830 4181.7377 174.7234 2599.8548 4201.5993 174.5027 PRESSURE: 71080 0 0 0 0 0 0 0 0 0 GPRESSURE: 71080 0 0 0 0 0 0 0 0 0 PRESSAVG: 71080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71080 CPU: 285.349, 0.00395383/step Wall: 285.349, 0.00395383/step, 0.000351451 hours remaining, 109.554688 MB of memory in use. ENERGY: 71080 438.8927 1304.5397 1868.0219 56.6787 -16.3994 -1147.9629 108.7734 0.0000 1574.9323 4187.4764 173.9557 2612.5442 4206.4904 173.6193 PRESSURE: 71120 0 0 0 0 0 0 0 0 0 GPRESSURE: 71120 0 0 0 0 0 0 0 0 0 PRESSAVG: 71120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71120 CPU: 285.507, 0.00395575/step Wall: 285.507, 0.00395572/step, 0.000307667 hours remaining, 109.554688 MB of memory in use. ENERGY: 71120 455.9503 1310.5882 1879.7486 62.1566 -15.5229 -1185.8388 107.0935 0.0000 1573.2338 4187.4091 173.7681 2614.1753 4205.7152 175.8464 PRESSURE: 71160 0 0 0 0 0 0 0 0 0 GPRESSURE: 71160 0 0 0 0 0 0 0 0 0 PRESSAVG: 71160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71160 CPU: 285.667, 0.00399267/step Wall: 285.667, 0.0039927/step, 0.00026618 hours remaining, 109.554688 MB of memory in use. ENERGY: 71160 443.8882 1268.5714 1888.3466 68.7672 -15.5042 -1133.5351 122.2370 0.0000 1556.1291 4198.9002 171.8788 2642.7710 4216.5857 173.6219 PRESSURE: 71200 0 0 0 0 0 0 0 0 0 GPRESSURE: 71200 0 0 0 0 0 0 0 0 0 PRESSAVG: 71200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71200 0 0 0 0 0 0 0 0 0 TIMING: 71200 CPU: 285.825, 0.00395337/step Wall: 285.825, 0.00395337/step, 0.000219632 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71200 429.1379 1301.6126 1882.1225 65.6227 -16.0026 -1172.7742 117.4601 0.0000 1600.4409 4207.6201 176.7732 2607.1792 4226.7717 174.8199 PRESSURE: 71240 0 0 0 0 0 0 0 0 0 GPRESSURE: 71240 0 0 0 0 0 0 0 0 0 PRESSAVG: 71240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71240 0 0 0 0 0 0 0 0 0 TIMING: 71240 CPU: 285.983, 0.00395223/step Wall: 285.983, 0.00395223/step, 0.000175655 hours remaining, 109.554688 MB of memory in use. ENERGY: 71240 449.9153 1285.8777 1886.7913 68.2116 -16.1549 -1153.5696 116.5212 0.0000 1577.0783 4214.6709 174.1927 2637.5926 4233.9691 175.3660 PRESSURE: 71280 0 0 0 0 0 0 0 0 0 GPRESSURE: 71280 0 0 0 0 0 0 0 0 0 PRESSAVG: 71280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71280 0 0 0 0 0 0 0 0 0 TIMING: 71280 CPU: 286.142, 0.00395325/step Wall: 286.142, 0.00395322/step, 0.000131774 hours remaining, 109.554688 MB of memory in use. ENERGY: 71280 406.2629 1303.0971 1880.4572 62.8484 -16.1403 -1148.0602 116.5528 0.0000 1608.1234 4213.1413 177.6217 2605.0179 4233.6280 176.0728 PRESSURE: 71320 0 0 0 0 0 0 0 0 0 GPRESSURE: 71320 0 0 0 0 0 0 0 0 0 PRESSAVG: 71320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71320 0 0 0 0 0 0 0 0 0 TIMING: 71320 CPU: 286.3, 0.00395278/step Wall: 286.3, 0.0039528/step, 8.784e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 71320 443.1682 1291.4251 1875.4683 69.8049 -16.0275 -1144.6494 115.6131 0.0000 1600.7593 4235.5621 176.8083 2634.8028 4252.1558 177.4050 PRESSURE: 71360 0 0 0 0 0 0 0 0 0 GPRESSURE: 71360 0 0 0 0 0 0 0 0 0 PRESSAVG: 71360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71360 0 0 0 0 0 0 0 0 0 TIMING: 71360 CPU: 286.458, 0.00395427/step Wall: 286.458, 0.00395427/step, 4.39364e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 71360 446.5335 1307.3900 1872.9985 69.0605 -16.1086 -1125.3380 116.4294 0.0000 1565.2364 4236.2018 172.8847 2670.9653 4253.8006 176.8349 PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 PRESSAVG: 71400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71400 0 0 0 0 0 0 0 0 0 TIMING: 71400 CPU: 286.617, 0.00398737/step Wall: 286.617, 0.00398737/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 71400 437.8809 1308.3337 1886.9208 61.4168 -15.9875 -1141.8355 107.0378 0.0000 1619.6596 4263.4265 178.8959 2643.7669 4281.9182 178.1420 TCL: Setting parameter langevintemp to 178 TCL: Running for 600 steps PRESSURE: 71400 0 0 0 0 0 0 0 0 0 GPRESSURE: 71400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 71400 437.8809 1308.3337 1886.9208 61.4168 -15.9875 -1141.8355 107.0378 0.0000 1619.6345 4263.4014 178.8931 2643.7669 4281.4119 178.8931 PRESSURE: 71440 0 0 0 0 0 0 0 0 0 GPRESSURE: 71440 0 0 0 0 0 0 0 0 0 PRESSAVG: 71440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71440 CPU: 286.781, 0.00394953/step Wall: 286.781, 0.00394953/step, 0.000614371 hours remaining, 109.554688 MB of memory in use. ENERGY: 71440 426.3687 1353.1448 1865.9736 62.5945 -15.8749 -1139.0416 112.4238 0.0000 1607.6812 4273.2702 177.5729 2665.5890 4292.0008 180.5948 PRESSURE: 71480 0 0 0 0 0 0 0 0 0 GPRESSURE: 71480 0 0 0 0 0 0 0 0 0 PRESSAVG: 71480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71480 CPU: 286.939, 0.0039559/step Wall: 286.939, 0.0039559/step, 0.000571408 hours remaining, 109.554688 MB of memory in use. ENERGY: 71480 439.7007 1332.1534 1892.0590 64.6766 -16.2598 -1144.4270 116.8029 0.0000 1581.0621 4265.7678 174.6327 2684.7057 4283.6953 179.1223 PRESSURE: 71520 0 0 0 0 0 0 0 0 0 GPRESSURE: 71520 0 0 0 0 0 0 0 0 0 PRESSAVG: 71520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71520 CPU: 287.097, 0.00395225/step Wall: 287.097, 0.00395225/step, 0.000526966 hours remaining, 109.554688 MB of memory in use. ENERGY: 71520 438.3297 1328.8780 1873.5800 67.0964 -16.7329 -1169.9840 118.3946 0.0000 1617.2300 4256.7917 178.6276 2639.5618 4277.8866 177.7547 PRESSURE: 71560 0 0 0 0 0 0 0 0 0 GPRESSURE: 71560 0 0 0 0 0 0 0 0 0 PRESSAVG: 71560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71560 CPU: 287.255, 0.00395257/step Wall: 287.255, 0.00395257/step, 0.000483092 hours remaining, 109.554688 MB of memory in use. ENERGY: 71560 468.5668 1309.2667 1870.9660 64.0290 -16.1076 -1164.2952 124.9403 0.0000 1609.4584 4266.8244 177.7692 2657.3660 4285.9694 178.9325 PRESSURE: 71600 0 0 0 0 0 0 0 0 0 GPRESSURE: 71600 0 0 0 0 0 0 0 0 0 PRESSAVG: 71600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71600 CPU: 287.413, 0.0039529/step Wall: 287.413, 0.0039529/step, 0.000439211 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 71600 444.3386 1301.7926 1874.3315 66.4800 -14.9309 -1155.6237 124.7422 0.0000 1637.4798 4278.6102 180.8642 2641.1304 4298.4883 179.2058 PRESSURE: 71640 0 0 0 0 0 0 0 0 0 GPRESSURE: 71640 0 0 0 0 0 0 0 0 0 PRESSAVG: 71640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71640 CPU: 287.573, 0.0039893/step Wall: 287.573, 0.0039893/step, 0.00039893 hours remaining, 109.554688 MB of memory in use. ENERGY: 71640 423.5231 1312.4413 1890.9987 63.9525 -14.3853 -1154.8070 126.4596 0.0000 1604.3141 4252.4971 177.2010 2648.1830 4272.2658 178.0728 PRESSURE: 71680 0 0 0 0 0 0 0 0 0 GPRESSURE: 71680 0 0 0 0 0 0 0 0 0 PRESSAVG: 71680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71680 CPU: 287.731, 0.0039544/step Wall: 287.731, 0.0039544/step, 0.000351502 hours remaining, 109.554688 MB of memory in use. ENERGY: 71680 445.5931 1299.6714 1871.1018 62.7688 -16.1879 -1145.8804 117.5710 0.0000 1616.9814 4251.6193 178.6001 2634.6379 4269.7543 179.1041 PRESSURE: 71720 0 0 0 0 0 0 0 0 0 GPRESSURE: 71720 0 0 0 0 0 0 0 0 0 PRESSAVG: 71720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71720 CPU: 287.889, 0.00395415/step Wall: 287.889, 0.00395415/step, 0.000307545 hours remaining, 109.554688 MB of memory in use. ENERGY: 71720 452.3945 1273.2559 1881.2850 62.7754 -16.3664 -1128.6112 118.0341 0.0000 1611.6200 4254.3873 178.0079 2642.7674 4274.1673 178.3069 PRESSURE: 71760 0 0 0 0 0 0 0 0 0 GPRESSURE: 71760 0 0 0 0 0 0 0 0 0 PRESSAVG: 71760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 71760 CPU: 288.048, 0.00395985/step Wall: 288.048, 0.00395985/step, 0.00026399 hours remaining, 109.554688 MB of memory in use. ENERGY: 71760 444.2218 1291.1592 1881.6430 66.0927 -16.6468 -1151.3650 115.6239 0.0000 1615.1726 4245.9013 178.4003 2630.7288 4266.5740 177.9965 PRESSURE: 71800 0 0 0 0 0 0 0 0 0 GPRESSURE: 71800 0 0 0 0 0 0 0 0 0 PRESSAVG: 71800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71800 0 0 0 0 0 0 0 0 0 TIMING: 71800 CPU: 288.206, 0.0039537/step Wall: 288.206, 0.0039537/step, 0.00021965 hours remaining, 109.554688 MB of memory in use. ENERGY: 71800 441.6149 1289.6581 1882.3100 68.8898 -16.0838 -1162.8722 111.6010 0.0000 1615.0793 4230.1971 178.3900 2615.1177 4250.0500 177.1841 PRESSURE: 71840 0 0 0 0 0 0 0 0 0 GPRESSURE: 71840 0 0 0 0 0 0 0 0 0 PRESSAVG: 71840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71840 0 0 0 0 0 0 0 0 0 TIMING: 71840 CPU: 288.364, 0.00395663/step Wall: 288.364, 0.00395663/step, 0.00017585 hours remaining, 109.554688 MB of memory in use. ENERGY: 71840 444.1286 1335.4730 1858.8343 66.4603 -16.4791 -1158.5430 113.5755 0.0000 1600.1340 4243.5836 176.7393 2643.4496 4262.3746 177.0867 PRESSURE: 71880 0 0 0 0 0 0 0 0 0 GPRESSURE: 71880 0 0 0 0 0 0 0 0 0 PRESSAVG: 71880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71880 0 0 0 0 0 0 0 0 0 TIMING: 71880 CPU: 288.523, 0.00397472/step Wall: 288.523, 0.00397472/step, 0.000132491 hours remaining, 109.554688 MB of memory in use. ENERGY: 71880 424.2690 1314.3233 1884.0947 68.7738 -16.3615 -1159.3843 122.9661 0.0000 1615.8655 4254.5465 178.4768 2638.6810 4274.9744 179.1730 PRESSURE: 71920 0 0 0 0 0 0 0 0 0 GPRESSURE: 71920 0 0 0 0 0 0 0 0 0 PRESSAVG: 71920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71920 0 0 0 0 0 0 0 0 0 TIMING: 71920 CPU: 288.682, 0.00397322/step Wall: 288.682, 0.00397322/step, 8.82938e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 71920 432.0812 1303.7287 1874.5793 70.4361 -16.0158 -1166.3566 120.2297 0.0000 1630.4290 4249.1118 180.0854 2618.6827 4270.6382 177.9165 PRESSURE: 71960 0 0 0 0 0 0 0 0 0 GPRESSURE: 71960 0 0 0 0 0 0 0 0 0 PRESSAVG: 71960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 71960 0 0 0 0 0 0 0 0 0 TIMING: 71960 CPU: 288.84, 0.00395167/step Wall: 288.84, 0.00395167/step, 4.39075e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 71960 458.1370 1298.7089 1891.9752 73.2982 -16.7760 -1174.4100 115.0031 0.0000 1628.3406 4274.2770 179.8548 2645.9365 4292.7106 180.1629 PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 PRESSAVG: 72000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72000 0 0 0 0 0 0 0 0 0 TIMING: 72000 CPU: 288.998, 0.00395233/step Wall: 288.998, 0.00395233/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 434.0985 1296.9133 1889.1146 69.8896 -16.4263 -1141.0822 116.1523 0.0000 1628.4241 4277.0839 179.8640 2648.6597 4297.5894 180.3731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 72000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 72000 WRITING COORDINATES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 72000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 179 TCL: Running for 600 steps PRESSURE: 72000 0 0 0 0 0 0 0 0 0 GPRESSURE: 72000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72000 434.0985 1296.9133 1889.1146 69.8896 -16.4263 -1141.0822 116.1523 0.0000 1628.3990 4277.0587 179.8612 2648.6597 4296.7472 179.8612 PRESSURE: 72040 0 0 0 0 0 0 0 0 0 GPRESSURE: 72040 0 0 0 0 0 0 0 0 0 PRESSAVG: 72040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72040 CPU: 289.206, 0.00396428/step Wall: 289.206, 0.00396428/step, 0.000616665 hours remaining, 109.554688 MB of memory in use. ENERGY: 72040 443.5863 1315.1554 1881.3613 66.5031 -15.9175 -1155.2180 117.5458 0.0000 1633.4184 4286.4349 180.4156 2653.0165 4305.4768 180.9583 PRESSURE: 72080 0 0 0 0 0 0 0 0 0 GPRESSURE: 72080 0 0 0 0 0 0 0 0 0 PRESSAVG: 72080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72080 CPU: 289.364, 0.0039567/step Wall: 289.364, 0.0039567/step, 0.000571523 hours remaining, 109.554688 MB of memory in use. ENERGY: 72080 425.0881 1334.9693 1886.6230 69.6517 -16.0363 -1156.0006 122.7733 0.0000 1621.7349 4288.8034 179.1251 2667.0685 4307.4649 179.8266 PRESSURE: 72120 0 0 0 0 0 0 0 0 0 GPRESSURE: 72120 0 0 0 0 0 0 0 0 0 PRESSAVG: 72120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72120 CPU: 289.523, 0.00396405/step Wall: 289.523, 0.00396405/step, 0.00052854 hours remaining, 109.554688 MB of memory in use. ENERGY: 72120 425.3719 1317.8676 1876.4720 66.8067 -15.7161 -1155.7700 124.5972 0.0000 1646.5024 4286.1318 181.8608 2639.6294 4305.3892 180.4715 PRESSURE: 72160 0 0 0 0 0 0 0 0 0 GPRESSURE: 72160 0 0 0 0 0 0 0 0 0 PRESSAVG: 72160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72160 CPU: 289.682, 0.00398313/step Wall: 289.682, 0.0039831/step, 0.000486824 hours remaining, 109.554688 MB of memory in use. ENERGY: 72160 426.8327 1311.3742 1891.5137 59.4441 -16.0414 -1159.9536 123.3783 0.0000 1651.5661 4288.1142 182.4201 2636.5481 4308.8992 181.0102 LDB: ============= START OF LOAD BALANCING ============== 292.156 LDB: ============== END OF LOAD BALANCING =============== 292.156 LDB: =============== DONE WITH MIGRATION ================ 292.157 PRESSURE: 72200 0 0 0 0 0 0 0 0 0 GPRESSURE: 72200 0 0 0 0 0 0 0 0 0 PRESSAVG: 72200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72200 CPU: 289.841, 0.00396245/step Wall: 289.841, 0.00396248/step, 0.000440275 hours remaining, 109.554688 MB of memory in use. ENERGY: 72200 450.8500 1352.6512 1870.8996 63.3537 -16.1273 -1175.6989 130.4782 0.0000 1613.9328 4290.3394 178.2634 2676.4065 4309.8918 180.3257 PRESSURE: 72240 0 0 0 0 0 0 0 0 0 GPRESSURE: 72240 0 0 0 0 0 0 0 0 0 PRESSAVG: 72240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72240 CPU: 289.999, 0.00395932/step Wall: 289.999, 0.00395932/step, 0.000395932 hours remaining, 109.554688 MB of memory in use. ENERGY: 72240 444.6440 1294.1680 1897.9991 62.5753 -15.2582 -1141.2400 125.2463 0.0000 1626.2178 4294.3523 179.6203 2668.1345 4313.9056 180.2372 LDB: ============= START OF LOAD BALANCING ============== 292.552 LDB: ============== END OF LOAD BALANCING =============== 292.553 LDB: =============== DONE WITH MIGRATION ================ 292.553 PRESSURE: 72280 0 0 0 0 0 0 0 0 0 GPRESSURE: 72280 0 0 0 0 0 0 0 0 0 PRESSAVG: 72280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72280 CPU: 290.158, 0.0039637/step Wall: 290.158, 0.0039637/step, 0.000352329 hours remaining, 109.554688 MB of memory in use. ENERGY: 72280 445.8024 1310.1248 1882.1421 65.3505 -16.1809 -1127.5247 118.9285 0.0000 1628.1505 4306.7932 179.8338 2678.6427 4324.9657 180.1490 PRESSURE: 72320 0 0 0 0 0 0 0 0 0 GPRESSURE: 72320 0 0 0 0 0 0 0 0 0 PRESSAVG: 72320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72320 CPU: 290.316, 0.00395195/step Wall: 290.316, 0.00395195/step, 0.000307374 hours remaining, 109.554688 MB of memory in use. ENERGY: 72320 436.1704 1324.6436 1886.8463 73.1696 -16.2252 -1156.7757 102.4852 0.0000 1652.2069 4302.5209 182.4908 2650.3141 4323.8066 181.6467 PRESSURE: 72360 0 0 0 0 0 0 0 0 0 GPRESSURE: 72360 0 0 0 0 0 0 0 0 0 PRESSAVG: 72360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72360 CPU: 290.474, 0.00395465/step Wall: 290.474, 0.00395465/step, 0.000263643 hours remaining, 109.554688 MB of memory in use. ENERGY: 72360 434.7096 1291.8048 1892.9599 70.4350 -15.3905 -1126.9299 107.6648 0.0000 1652.9014 4308.1552 182.5676 2655.2538 4328.1923 181.7722 PRESSURE: 72400 0 0 0 0 0 0 0 0 0 GPRESSURE: 72400 0 0 0 0 0 0 0 0 0 PRESSAVG: 72400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72400 0 0 0 0 0 0 0 0 0 TIMING: 72400 CPU: 290.634, 0.00399852/step Wall: 290.634, 0.00399852/step, 0.00022214 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72400 418.5197 1324.3532 1893.1905 66.2673 -15.2835 -1158.2777 118.9366 0.0000 1647.3916 4295.0978 181.9590 2647.7061 4316.1458 180.9733 PRESSURE: 72440 0 0 0 0 0 0 0 0 0 GPRESSURE: 72440 0 0 0 0 0 0 0 0 0 PRESSAVG: 72440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72440 0 0 0 0 0 0 0 0 0 TIMING: 72440 CPU: 290.792, 0.00395223/step Wall: 290.792, 0.00395223/step, 0.000175655 hours remaining, 109.554688 MB of memory in use. ENERGY: 72440 442.8700 1309.7057 1902.8374 65.0771 -15.0115 -1179.4332 124.1143 0.0000 1639.2985 4289.4583 181.0651 2650.1598 4309.6029 180.2589 PRESSURE: 72480 0 0 0 0 0 0 0 0 0 GPRESSURE: 72480 0 0 0 0 0 0 0 0 0 PRESSAVG: 72480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72480 0 0 0 0 0 0 0 0 0 TIMING: 72480 CPU: 290.95, 0.00395212/step Wall: 290.95, 0.00395212/step, 0.000131737 hours remaining, 109.554688 MB of memory in use. ENERGY: 72480 422.8003 1296.6666 1889.8538 73.5586 -15.1651 -1136.2721 113.2610 0.0000 1639.8524 4284.5558 181.1263 2644.7033 4305.0306 179.8034 PRESSURE: 72520 0 0 0 0 0 0 0 0 0 GPRESSURE: 72520 0 0 0 0 0 0 0 0 0 PRESSAVG: 72520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72520 0 0 0 0 0 0 0 0 0 TIMING: 72520 CPU: 291.108, 0.00395365/step Wall: 291.108, 0.00395365/step, 8.7859e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 72520 465.0174 1281.1704 1875.0035 63.8682 -15.2486 -1140.2907 115.9243 0.0000 1624.9218 4270.3664 179.4771 2645.4446 4289.6285 179.4835 PRESSURE: 72560 0 0 0 0 0 0 0 0 0 GPRESSURE: 72560 0 0 0 0 0 0 0 0 0 PRESSAVG: 72560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72560 0 0 0 0 0 0 0 0 0 TIMING: 72560 CPU: 291.266, 0.00395067/step Wall: 291.266, 0.00395067/step, 4.38964e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 72560 448.9645 1330.1308 1863.1493 65.2625 -15.0833 -1148.4586 118.9048 0.0000 1625.2752 4288.1453 179.5162 2662.8701 4306.1157 180.1012 PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 PRESSAVG: 72600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72600 0 0 0 0 0 0 0 0 0 TIMING: 72600 CPU: 291.424, 0.00394613/step Wall: 291.424, 0.00394613/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 72600 443.3353 1337.7344 1873.5359 67.5307 -15.5292 -1148.0847 121.1068 0.0000 1609.0448 4288.6740 177.7235 2679.6292 4307.6108 180.0779 TCL: Setting parameter langevintemp to 180 TCL: Running for 600 steps PRESSURE: 72600 0 0 0 0 0 0 0 0 0 GPRESSURE: 72600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 72600 443.3353 1337.7344 1873.5359 67.5307 -15.5292 -1148.0847 121.1068 0.0000 1609.0206 4288.6497 177.7208 2679.6292 4307.3846 177.7208 PRESSURE: 72640 0 0 0 0 0 0 0 0 0 GPRESSURE: 72640 0 0 0 0 0 0 0 0 0 PRESSAVG: 72640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72640 CPU: 291.589, 0.00398362/step Wall: 291.589, 0.00398362/step, 0.000619675 hours remaining, 109.554688 MB of memory in use. ENERGY: 72640 428.2394 1305.5277 1891.6494 61.2238 -16.1394 -1147.5048 116.4254 0.0000 1650.6395 4290.0610 182.3177 2639.4215 4309.7029 180.8442 PRESSURE: 72680 0 0 0 0 0 0 0 0 0 GPRESSURE: 72680 0 0 0 0 0 0 0 0 0 PRESSAVG: 72680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72680 CPU: 291.747, 0.00395018/step Wall: 291.747, 0.00395018/step, 0.000570581 hours remaining, 109.554688 MB of memory in use. ENERGY: 72680 442.9990 1313.8837 1897.2031 73.4904 -16.4964 -1161.5868 112.8172 0.0000 1631.4464 4293.7566 180.1978 2662.3102 4312.3184 179.6043 PRESSURE: 72720 0 0 0 0 0 0 0 0 0 GPRESSURE: 72720 0 0 0 0 0 0 0 0 0 PRESSAVG: 72720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72720 CPU: 291.905, 0.003953/step Wall: 291.905, 0.003953/step, 0.000527066 hours remaining, 109.554688 MB of memory in use. ENERGY: 72720 436.6315 1301.3360 1879.3910 70.3776 -16.3485 -1141.3404 111.1436 0.0000 1647.2161 4288.4069 181.9396 2641.1908 4309.3439 180.5676 PRESSURE: 72760 0 0 0 0 0 0 0 0 0 GPRESSURE: 72760 0 0 0 0 0 0 0 0 0 PRESSAVG: 72760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72760 CPU: 292.063, 0.00395387/step Wall: 292.063, 0.00395385/step, 0.000483248 hours remaining, 109.554688 MB of memory in use. ENERGY: 72760 462.6172 1311.3965 1886.5854 63.0357 -15.8734 -1180.0159 124.7527 0.0000 1652.7362 4305.2344 182.5493 2652.4982 4325.2354 180.3586 PRESSURE: 72800 0 0 0 0 0 0 0 0 0 GPRESSURE: 72800 0 0 0 0 0 0 0 0 0 PRESSAVG: 72800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72800 CPU: 292.221, 0.0039505/step Wall: 292.221, 0.00395052/step, 0.000438947 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 72800 431.1259 1339.0108 1885.5876 76.4469 -14.7908 -1175.1636 125.0048 0.0000 1639.3696 4306.5911 181.0729 2667.2216 4326.7918 181.4592 PRESSURE: 72840 0 0 0 0 0 0 0 0 0 GPRESSURE: 72840 0 0 0 0 0 0 0 0 0 PRESSAVG: 72840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72840 CPU: 292.38, 0.00395175/step Wall: 292.38, 0.00395175/step, 0.000395175 hours remaining, 109.554688 MB of memory in use. ENERGY: 72840 450.0466 1286.7914 1892.7197 65.9870 -15.6940 -1131.8706 120.0718 0.0000 1625.0920 4293.1439 179.4959 2668.0518 4312.9806 181.5753 PRESSURE: 72880 0 0 0 0 0 0 0 0 0 GPRESSURE: 72880 0 0 0 0 0 0 0 0 0 PRESSAVG: 72880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72880 CPU: 292.539, 0.0039954/step Wall: 292.539, 0.0039954/step, 0.000355147 hours remaining, 109.554688 MB of memory in use. ENERGY: 72880 445.3058 1324.4341 1878.7000 64.9100 -15.6520 -1156.6411 126.6279 0.0000 1612.7971 4280.4819 178.1379 2667.6848 4299.5943 180.2957 PRESSURE: 72920 0 0 0 0 0 0 0 0 0 GPRESSURE: 72920 0 0 0 0 0 0 0 0 0 PRESSAVG: 72920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72920 CPU: 292.698, 0.0039543/step Wall: 292.698, 0.0039543/step, 0.000307556 hours remaining, 109.554688 MB of memory in use. ENERGY: 72920 454.4354 1314.6607 1857.4628 65.7869 -15.1643 -1149.5145 123.7939 0.0000 1622.5384 4273.9992 179.2139 2651.4608 4292.3784 179.6539 PRESSURE: 72960 0 0 0 0 0 0 0 0 0 GPRESSURE: 72960 0 0 0 0 0 0 0 0 0 PRESSAVG: 72960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 72960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 72960 CPU: 292.856, 0.00395293/step Wall: 292.856, 0.00395293/step, 0.000263528 hours remaining, 109.554688 MB of memory in use. ENERGY: 72960 435.2087 1349.4395 1868.6211 69.1857 -15.5868 -1164.4243 112.0856 0.0000 1615.4091 4269.9386 178.4264 2654.5295 4287.8371 180.2282 PRESSURE: 73000 0 0 0 0 0 0 0 0 0 GPRESSURE: 73000 0 0 0 0 0 0 0 0 0 PRESSAVG: 73000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73000 0 0 0 0 0 0 0 0 0 TIMING: 73000 CPU: 293.014, 0.00395655/step Wall: 293.014, 0.00395655/step, 0.000219808 hours remaining, 109.554688 MB of memory in use. ENERGY: 73000 441.0094 1305.8084 1881.3863 62.8229 -15.4053 -1143.1521 112.4332 0.0000 1618.3715 4263.2744 178.7536 2644.9029 4282.0417 178.6708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 73000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 73000 WRITING COORDINATES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 73000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 73040 0 0 0 0 0 0 0 0 0 GPRESSURE: 73040 0 0 0 0 0 0 0 0 0 PRESSAVG: 73040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73040 0 0 0 0 0 0 0 0 0 TIMING: 73040 CPU: 293.209, 0.00488743/step Wall: 293.209, 0.00488743/step, 0.000217219 hours remaining, 109.554688 MB of memory in use. ENERGY: 73040 469.6485 1318.8698 1865.7164 72.2125 -16.5481 -1144.5818 112.7169 0.0000 1590.4793 4268.5135 175.6729 2678.0342 4286.0659 179.3412 PRESSURE: 73080 0 0 0 0 0 0 0 0 0 GPRESSURE: 73080 0 0 0 0 0 0 0 0 0 PRESSAVG: 73080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73080 0 0 0 0 0 0 0 0 0 TIMING: 73080 CPU: 293.367, 0.00395195/step Wall: 293.367, 0.00395195/step, 0.000131732 hours remaining, 109.554688 MB of memory in use. ENERGY: 73080 446.1710 1292.8752 1878.5091 64.1886 -16.2382 -1138.7837 115.8303 0.0000 1633.7533 4276.3056 180.4526 2642.5524 4295.6856 179.5029 PRESSURE: 73120 0 0 0 0 0 0 0 0 0 GPRESSURE: 73120 0 0 0 0 0 0 0 0 0 PRESSAVG: 73120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73120 0 0 0 0 0 0 0 0 0 TIMING: 73120 CPU: 293.526, 0.00395283/step Wall: 293.526, 0.00395283/step, 8.78406e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 73120 429.0240 1340.1004 1883.0715 66.0524 -16.6962 -1166.4281 117.6442 0.0000 1620.3561 4273.1243 178.9728 2652.7682 4293.5598 180.1006 PRESSURE: 73160 0 0 0 0 0 0 0 0 0 GPRESSURE: 73160 0 0 0 0 0 0 0 0 0 PRESSAVG: 73160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73160 0 0 0 0 0 0 0 0 0 TIMING: 73160 CPU: 293.685, 0.00397555/step Wall: 293.685, 0.00397555/step, 4.41728e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 73160 434.7416 1326.4806 1868.7839 67.2564 -16.4974 -1147.0857 123.1508 0.0000 1617.2430 4274.0731 178.6290 2656.8301 4293.3429 179.9149 PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 PRESSAVG: 73200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73200 0 0 0 0 0 0 0 0 0 TIMING: 73200 CPU: 293.842, 0.00394567/step Wall: 293.842, 0.00394567/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73200 435.4740 1297.3698 1881.9407 67.3955 -15.7939 -1153.8313 121.6127 0.0000 1631.2741 4265.4418 180.1788 2634.1677 4285.0268 178.9995 TCL: Setting parameter langevintemp to 181 TCL: Running for 600 steps PRESSURE: 73200 0 0 0 0 0 0 0 0 0 GPRESSURE: 73200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73200 435.4740 1297.3698 1881.9407 67.3955 -15.7939 -1153.8313 121.6127 0.0000 1631.2479 4265.4156 180.1759 2634.1677 4284.8101 180.1759 PRESSURE: 73240 0 0 0 0 0 0 0 0 0 GPRESSURE: 73240 0 0 0 0 0 0 0 0 0 PRESSAVG: 73240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73240 CPU: 294.006, 0.00395358/step Wall: 294.006, 0.00395358/step, 0.000615001 hours remaining, 109.554688 MB of memory in use. ENERGY: 73240 430.8528 1311.3088 1886.2843 67.0433 -16.4694 -1156.4712 117.9850 0.0000 1624.2045 4264.7381 179.3979 2640.5336 4285.4807 178.7937 PRESSURE: 73280 0 0 0 0 0 0 0 0 0 GPRESSURE: 73280 0 0 0 0 0 0 0 0 0 PRESSAVG: 73280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73280 CPU: 294.164, 0.00395353/step Wall: 294.164, 0.00395353/step, 0.000571065 hours remaining, 109.554688 MB of memory in use. ENERGY: 73280 438.5085 1303.5074 1894.1414 65.4997 -16.4664 -1134.3929 112.1691 0.0000 1610.8399 4273.8066 177.9217 2662.9668 4292.3714 179.3705 PRESSURE: 73320 0 0 0 0 0 0 0 0 0 GPRESSURE: 73320 0 0 0 0 0 0 0 0 0 PRESSAVG: 73320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73320 CPU: 294.323, 0.003953/step Wall: 294.323, 0.003953/step, 0.000527066 hours remaining, 109.554688 MB of memory in use. ENERGY: 73320 446.2291 1316.7729 1889.6762 62.9867 -16.1341 -1163.5114 116.4909 0.0000 1631.7771 4284.2874 180.2343 2652.5103 4302.0365 179.8271 PRESSURE: 73360 0 0 0 0 0 0 0 0 0 GPRESSURE: 73360 0 0 0 0 0 0 0 0 0 PRESSAVG: 73360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73360 CPU: 294.481, 0.0039543/step Wall: 294.481, 0.0039543/step, 0.000483303 hours remaining, 109.554688 MB of memory in use. ENERGY: 73360 421.8207 1318.6504 1869.1047 67.7537 -16.0040 -1160.5450 118.2378 0.0000 1663.8923 4282.9105 183.7815 2619.0182 4303.4255 179.8138 PRESSURE: 73400 0 0 0 0 0 0 0 0 0 GPRESSURE: 73400 0 0 0 0 0 0 0 0 0 PRESSAVG: 73400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73400 CPU: 294.64, 0.00398152/step Wall: 294.64, 0.00398152/step, 0.000442392 hours remaining, 109.554688 MB of memory in use. ENERGY: 73400 417.0740 1322.0905 1902.6765 67.1909 -15.6828 -1146.3440 122.7638 0.0000 1617.6053 4287.3742 178.6690 2669.7689 4306.8621 179.7179 PRESSURE: 73440 0 0 0 0 0 0 0 0 0 GPRESSURE: 73440 0 0 0 0 0 0 0 0 0 PRESSAVG: 73440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73440 CPU: 294.798, 0.00395368/step Wall: 294.798, 0.00395368/step, 0.000395368 hours remaining, 109.554688 MB of memory in use. ENERGY: 73440 434.4950 1327.9076 1897.5104 68.2690 -16.2494 -1176.1519 116.6062 0.0000 1637.2300 4289.6168 180.8366 2652.3869 4309.8710 180.6836 PRESSURE: 73480 0 0 0 0 0 0 0 0 0 GPRESSURE: 73480 0 0 0 0 0 0 0 0 0 PRESSAVG: 73480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73480 CPU: 294.956, 0.0039545/step Wall: 294.956, 0.0039545/step, 0.000351511 hours remaining, 109.554688 MB of memory in use. ENERGY: 73480 449.1523 1324.2986 1861.0105 67.8575 -16.3152 -1133.2290 106.5697 0.0000 1626.5607 4285.9052 179.6582 2659.3445 4302.7237 180.3075 PRESSURE: 73520 0 0 0 0 0 0 0 0 0 GPRESSURE: 73520 0 0 0 0 0 0 0 0 0 PRESSAVG: 73520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73520 CPU: 295.114, 0.00395312/step Wall: 295.114, 0.00395312/step, 0.000307465 hours remaining, 109.554688 MB of memory in use. ENERGY: 73520 456.8518 1273.9849 1892.7178 69.0575 -16.0686 -1138.8609 108.8340 0.0000 1637.0752 4283.5916 180.8195 2646.5164 4303.4716 179.6758 PRESSURE: 73560 0 0 0 0 0 0 0 0 0 GPRESSURE: 73560 0 0 0 0 0 0 0 0 0 PRESSAVG: 73560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73560 CPU: 295.273, 0.00395523/step Wall: 295.273, 0.00395523/step, 0.000263682 hours remaining, 109.554688 MB of memory in use. ENERGY: 73560 466.4452 1303.1551 1863.0236 70.9808 -16.5286 -1137.5376 123.8959 0.0000 1614.2088 4287.6431 178.2939 2673.4344 4307.1754 179.4197 PRESSURE: 73600 0 0 0 0 0 0 0 0 0 GPRESSURE: 73600 0 0 0 0 0 0 0 0 0 PRESSAVG: 73600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73600 0 0 0 0 0 0 0 0 0 TIMING: 73600 CPU: 295.433, 0.00400875/step Wall: 295.433, 0.00400875/step, 0.000222708 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 73600 434.3776 1320.0317 1883.2906 65.5832 -16.8121 -1150.1907 126.7709 0.0000 1624.3156 4287.3668 179.4102 2663.0512 4306.4785 179.2910 PRESSURE: 73640 0 0 0 0 0 0 0 0 0 GPRESSURE: 73640 0 0 0 0 0 0 0 0 0 PRESSAVG: 73640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73640 0 0 0 0 0 0 0 0 0 TIMING: 73640 CPU: 295.594, 0.0040322/step Wall: 295.594, 0.0040322/step, 0.000179209 hours remaining, 109.554688 MB of memory in use. ENERGY: 73640 432.4655 1306.0013 1898.4694 75.9738 -16.0953 -1137.7894 117.4476 0.0000 1602.3744 4278.8473 176.9867 2676.4728 4298.8482 179.7026 PRESSURE: 73680 0 0 0 0 0 0 0 0 0 GPRESSURE: 73680 0 0 0 0 0 0 0 0 0 PRESSAVG: 73680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73680 0 0 0 0 0 0 0 0 0 TIMING: 73680 CPU: 295.753, 0.0039587/step Wall: 295.753, 0.0039587/step, 0.000131957 hours remaining, 109.554688 MB of memory in use. ENERGY: 73680 444.9207 1353.4200 1870.4928 68.8056 -16.9234 -1182.8912 116.8097 0.0000 1603.3550 4257.9892 177.0950 2654.6342 4278.1760 178.7572 PRESSURE: 73720 0 0 0 0 0 0 0 0 0 GPRESSURE: 73720 0 0 0 0 0 0 0 0 0 PRESSAVG: 73720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73720 0 0 0 0 0 0 0 0 0 TIMING: 73720 CPU: 295.911, 0.00395657/step Wall: 295.911, 0.00395657/step, 8.79239e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 73720 444.1421 1319.2637 1870.1100 63.4036 -16.8196 -1145.6211 116.8432 0.0000 1605.0939 4256.4160 177.2871 2651.3221 4274.6237 178.8946 PRESSURE: 73760 0 0 0 0 0 0 0 0 0 GPRESSURE: 73760 0 0 0 0 0 0 0 0 0 PRESSAVG: 73760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73760 0 0 0 0 0 0 0 0 0 TIMING: 73760 CPU: 296.069, 0.0039566/step Wall: 296.069, 0.0039566/step, 4.39623e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 73760 466.8716 1306.1615 1884.4788 67.2404 -16.0162 -1166.7670 113.1399 0.0000 1613.7829 4268.8919 178.2468 2655.1090 4289.6567 179.0985 PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 PRESSAVG: 73800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73800 0 0 0 0 0 0 0 0 0 TIMING: 73800 CPU: 296.227, 0.00395177/step Wall: 296.227, 0.00395177/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 73800 438.4276 1318.0486 1879.0432 68.2030 -15.2554 -1148.2640 111.5617 0.0000 1632.7891 4284.5539 180.3461 2651.7648 4303.2146 179.9339 TCL: Setting parameter langevintemp to 182 TCL: Running for 600 steps PRESSURE: 73800 0 0 0 0 0 0 0 0 0 GPRESSURE: 73800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 73800 438.4276 1318.0486 1879.0432 68.2030 -15.2554 -1148.2640 111.5617 0.0000 1632.7638 4284.5285 180.3433 2651.7648 4303.4429 180.3433 PRESSURE: 73840 0 0 0 0 0 0 0 0 0 GPRESSURE: 73840 0 0 0 0 0 0 0 0 0 PRESSAVG: 73840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73840 CPU: 296.391, 0.00395663/step Wall: 296.391, 0.00395663/step, 0.000615475 hours remaining, 109.554688 MB of memory in use. ENERGY: 73840 456.1687 1314.3715 1885.3973 74.7901 -14.9757 -1159.2625 113.5072 0.0000 1615.6613 4285.6578 178.4543 2669.9965 4304.0148 180.4546 PRESSURE: 73880 0 0 0 0 0 0 0 0 0 GPRESSURE: 73880 0 0 0 0 0 0 0 0 0 PRESSAVG: 73880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73880 CPU: 296.55, 0.00397375/step Wall: 296.55, 0.00397375/step, 0.000573986 hours remaining, 109.554688 MB of memory in use. ENERGY: 73880 443.1069 1300.6425 1872.7954 70.5823 -15.9140 -1147.1374 113.6638 0.0000 1614.3384 4252.0778 178.3082 2637.7394 4271.9972 178.3992 PRESSURE: 73920 0 0 0 0 0 0 0 0 0 GPRESSURE: 73920 0 0 0 0 0 0 0 0 0 PRESSAVG: 73920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73920 CPU: 296.71, 0.00399365/step Wall: 296.71, 0.00399362/step, 0.000532483 hours remaining, 109.554688 MB of memory in use. ENERGY: 73920 465.9032 1328.8387 1855.2812 62.3834 -16.2446 -1160.3569 113.5096 0.0000 1621.8494 4271.1641 179.1378 2649.3147 4290.1643 179.4199 PRESSURE: 73960 0 0 0 0 0 0 0 0 0 GPRESSURE: 73960 0 0 0 0 0 0 0 0 0 PRESSAVG: 73960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 73960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 73960 CPU: 296.868, 0.00396032/step Wall: 296.868, 0.00396035/step, 0.000484043 hours remaining, 109.554688 MB of memory in use. ENERGY: 73960 455.4118 1323.9664 1888.1617 70.5219 -16.0608 -1164.6875 114.1665 0.0000 1600.1192 4271.5991 176.7376 2671.4799 4290.6964 179.1830 PRESSURE: 74000 0 0 0 0 0 0 0 0 0 GPRESSURE: 74000 0 0 0 0 0 0 0 0 0 PRESSAVG: 74000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74000 CPU: 297.027, 0.00396323/step Wall: 297.027, 0.0039632/step, 0.000440356 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74000 427.6125 1288.0950 1878.0221 72.6869 -16.0285 -1134.8213 114.6198 0.0000 1633.0462 4263.2326 180.3745 2630.1864 4283.2259 179.0292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 74000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 74000 WRITING COORDINATES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 74000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 74040 0 0 0 0 0 0 0 0 0 GPRESSURE: 74040 0 0 0 0 0 0 0 0 0 PRESSAVG: 74040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74040 CPU: 297.223, 0.00490387/step Wall: 297.223, 0.00490389/step, 0.000490389 hours remaining, 109.554688 MB of memory in use. ENERGY: 74040 456.9602 1343.7933 1877.5864 68.8928 -15.7857 -1167.0952 119.2349 0.0000 1588.1543 4271.7410 175.4161 2683.5867 4289.5254 179.2144 PRESSURE: 74080 0 0 0 0 0 0 0 0 0 GPRESSURE: 74080 0 0 0 0 0 0 0 0 0 PRESSAVG: 74080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74080 CPU: 297.381, 0.0039566/step Wall: 297.381, 0.0039566/step, 0.000351698 hours remaining, 109.554688 MB of memory in use. ENERGY: 74080 432.1072 1316.8611 1870.0275 66.0673 -15.5021 -1141.3575 120.4904 0.0000 1619.4086 4268.1026 178.8682 2648.6940 4288.0932 179.3378 PRESSURE: 74120 0 0 0 0 0 0 0 0 0 GPRESSURE: 74120 0 0 0 0 0 0 0 0 0 PRESSAVG: 74120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74120 CPU: 297.539, 0.00395643/step Wall: 297.539, 0.00395643/step, 0.000307722 hours remaining, 109.554688 MB of memory in use. ENERGY: 74120 449.2477 1320.1426 1874.2838 65.4162 -15.8887 -1161.6394 112.2343 0.0000 1639.3777 4283.1743 181.0738 2643.7965 4303.1744 180.2676 PRESSURE: 74160 0 0 0 0 0 0 0 0 0 GPRESSURE: 74160 0 0 0 0 0 0 0 0 0 PRESSAVG: 74160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74160 CPU: 297.699, 0.00398397/step Wall: 297.699, 0.00398397/step, 0.000265598 hours remaining, 109.554688 MB of memory in use. ENERGY: 74160 433.1334 1336.8272 1871.5476 68.3794 -15.8583 -1158.8577 109.1653 0.0000 1621.5809 4265.9177 179.1081 2644.3368 4284.8471 180.1983 PRESSURE: 74200 0 0 0 0 0 0 0 0 0 GPRESSURE: 74200 0 0 0 0 0 0 0 0 0 PRESSAVG: 74200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74200 0 0 0 0 0 0 0 0 0 TIMING: 74200 CPU: 297.857, 0.00395325/step Wall: 297.857, 0.00395325/step, 0.000219625 hours remaining, 109.554688 MB of memory in use. ENERGY: 74200 454.0722 1311.3430 1877.0764 69.3068 -16.5406 -1182.5424 120.0176 0.0000 1632.5172 4265.2501 180.3161 2632.7329 4284.1240 179.2731 PRESSURE: 74240 0 0 0 0 0 0 0 0 0 GPRESSURE: 74240 0 0 0 0 0 0 0 0 0 PRESSAVG: 74240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74240 0 0 0 0 0 0 0 0 0 TIMING: 74240 CPU: 298.015, 0.00395495/step Wall: 298.015, 0.00395495/step, 0.000175776 hours remaining, 109.554688 MB of memory in use. ENERGY: 74240 423.7680 1329.3647 1885.8594 66.9437 -15.8504 -1164.8113 125.9061 0.0000 1629.3271 4280.5073 179.9637 2651.1803 4299.4020 179.1756 PRESSURE: 74280 0 0 0 0 0 0 0 0 0 GPRESSURE: 74280 0 0 0 0 0 0 0 0 0 PRESSAVG: 74280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74280 0 0 0 0 0 0 0 0 0 TIMING: 74280 CPU: 298.174, 0.00396/step Wall: 298.174, 0.00395997/step, 0.000131999 hours remaining, 109.554688 MB of memory in use. ENERGY: 74280 450.2147 1317.0403 1876.1567 67.3317 -16.6553 -1160.6610 114.7387 0.0000 1630.4210 4278.5867 180.0845 2648.1657 4298.7585 180.0297 PRESSURE: 74320 0 0 0 0 0 0 0 0 0 GPRESSURE: 74320 0 0 0 0 0 0 0 0 0 PRESSAVG: 74320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74320 0 0 0 0 0 0 0 0 0 TIMING: 74320 CPU: 298.332, 0.0039531/step Wall: 298.332, 0.00395312/step, 8.78472e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 74320 458.3298 1328.5926 1884.0805 64.7067 -16.2719 -1156.3456 112.0300 0.0000 1614.3124 4289.4345 178.3053 2675.1221 4308.5324 179.7676 PRESSURE: 74360 0 0 0 0 0 0 0 0 0 GPRESSURE: 74360 0 0 0 0 0 0 0 0 0 PRESSAVG: 74360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74360 0 0 0 0 0 0 0 0 0 TIMING: 74360 CPU: 298.49, 0.00395638/step Wall: 298.49, 0.00395638/step, 4.39598e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 74360 440.4716 1324.8468 1862.5024 66.0476 -16.1794 -1134.5589 113.3481 0.0000 1614.7565 4271.2347 178.3544 2656.4782 4289.9775 180.0867 PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 PRESSAVG: 74400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74400 0 0 0 0 0 0 0 0 0 TIMING: 74400 CPU: 298.649, 0.00398185/step Wall: 298.649, 0.00398185/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74400 449.6739 1329.6077 1856.7468 64.8425 -16.3703 -1152.7584 117.6566 0.0000 1597.7618 4247.1606 176.4772 2649.3989 4267.1204 178.2071 TCL: Setting parameter langevintemp to 183 TCL: Running for 600 steps PRESSURE: 74400 0 0 0 0 0 0 0 0 0 GPRESSURE: 74400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74400 449.6739 1329.6077 1856.7468 64.8425 -16.3703 -1152.7584 117.6566 0.0000 1597.7345 4247.1333 176.4742 2649.3989 4267.3600 176.4742 PRESSURE: 74440 0 0 0 0 0 0 0 0 0 GPRESSURE: 74440 0 0 0 0 0 0 0 0 0 PRESSAVG: 74440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74440 CPU: 298.813, 0.0039531/step Wall: 298.813, 0.0039531/step, 0.000614927 hours remaining, 109.554688 MB of memory in use. ENERGY: 74440 462.3497 1300.0985 1887.8365 59.5036 -16.6379 -1156.2721 116.5174 0.0000 1601.9682 4255.3637 176.9418 2653.3955 4273.1687 177.9371 PRESSURE: 74480 0 0 0 0 0 0 0 0 0 GPRESSURE: 74480 0 0 0 0 0 0 0 0 0 PRESSAVG: 74480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74480 CPU: 298.971, 0.00395245/step Wall: 298.971, 0.00395245/step, 0.000570909 hours remaining, 109.554688 MB of memory in use. ENERGY: 74480 454.2737 1311.4457 1857.7149 73.3105 -16.9647 -1154.3683 119.7262 0.0000 1607.9249 4253.0629 177.5998 2645.1380 4271.5322 177.9590 PRESSURE: 74520 0 0 0 0 0 0 0 0 0 GPRESSURE: 74520 0 0 0 0 0 0 0 0 0 PRESSAVG: 74520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74520 CPU: 299.129, 0.00395435/step Wall: 299.129, 0.00395435/step, 0.000527247 hours remaining, 109.554688 MB of memory in use. ENERGY: 74520 441.9013 1297.1944 1865.7654 71.2053 -16.2881 -1146.5060 122.6815 0.0000 1621.8208 4257.7745 179.1346 2635.9537 4278.0916 178.2859 PRESSURE: 74560 0 0 0 0 0 0 0 0 0 GPRESSURE: 74560 0 0 0 0 0 0 0 0 0 PRESSAVG: 74560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74560 CPU: 299.287, 0.00395068/step Wall: 299.287, 0.00395068/step, 0.000482861 hours remaining, 109.554688 MB of memory in use. ENERGY: 74560 455.4800 1309.7841 1874.6431 70.6064 -15.6474 -1187.7640 123.0958 0.0000 1645.9803 4276.1783 181.8031 2630.1980 4297.7837 179.3544 PRESSURE: 74600 0 0 0 0 0 0 0 0 0 GPRESSURE: 74600 0 0 0 0 0 0 0 0 0 PRESSAVG: 74600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74600 CPU: 299.445, 0.0039527/step Wall: 299.445, 0.0039527/step, 0.000439189 hours remaining, 109.554688 MB of memory in use. ENERGY: 74600 447.9942 1316.6707 1865.9152 64.0712 -16.1109 -1156.3695 116.5669 0.0000 1620.8643 4259.6022 179.0290 2638.7378 4279.8927 178.3898 PRESSURE: 74640 0 0 0 0 0 0 0 0 0 GPRESSURE: 74640 0 0 0 0 0 0 0 0 0 PRESSAVG: 74640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74640 CPU: 299.605, 0.0039935/step Wall: 299.605, 0.0039935/step, 0.00039935 hours remaining, 109.554688 MB of memory in use. ENERGY: 74640 442.6065 1309.7805 1853.6685 65.2197 -16.8651 -1152.8638 113.8354 0.0000 1644.6134 4259.9952 181.6521 2615.3818 4278.5539 180.4146 PRESSURE: 74680 0 0 0 0 0 0 0 0 0 GPRESSURE: 74680 0 0 0 0 0 0 0 0 0 PRESSAVG: 74680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74680 CPU: 299.763, 0.00395237/step Wall: 299.763, 0.00395235/step, 0.00035132 hours remaining, 109.554688 MB of memory in use. ENERGY: 74680 451.1400 1267.8351 1871.8390 72.9813 -15.4163 -1152.7458 115.7644 0.0000 1641.9937 4253.3914 181.3628 2611.3977 4276.8876 178.8138 PRESSURE: 74720 0 0 0 0 0 0 0 0 0 GPRESSURE: 74720 0 0 0 0 0 0 0 0 0 PRESSAVG: 74720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74720 CPU: 299.921, 0.00395347/step Wall: 299.921, 0.0039535/step, 0.000307494 hours remaining, 109.554688 MB of memory in use. ENERGY: 74720 431.7876 1291.5799 1871.5641 67.1662 -15.2733 -1150.5314 122.6903 0.0000 1639.1764 4258.1597 181.0516 2618.9833 4278.9460 178.7466 PRESSURE: 74760 0 0 0 0 0 0 0 0 0 GPRESSURE: 74760 0 0 0 0 0 0 0 0 0 PRESSAVG: 74760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 74760 CPU: 300.08, 0.00395523/step Wall: 300.08, 0.00395523/step, 0.000263682 hours remaining, 109.554688 MB of memory in use. ENERGY: 74760 443.4930 1329.3435 1853.2786 61.1303 -15.2381 -1153.6165 130.1951 0.0000 1622.1954 4270.7813 179.1760 2648.5859 4289.7860 179.8898 PRESSURE: 74800 0 0 0 0 0 0 0 0 0 GPRESSURE: 74800 0 0 0 0 0 0 0 0 0 PRESSAVG: 74800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74800 0 0 0 0 0 0 0 0 0 TIMING: 74800 CPU: 300.238, 0.00395337/step Wall: 300.238, 0.00395337/step, 0.000219632 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 74800 417.4938 1335.0520 1870.5889 65.5165 -16.4466 -1149.1018 122.5475 0.0000 1608.4779 4254.1281 177.6609 2645.6502 4272.5746 177.8564 PRESSURE: 74840 0 0 0 0 0 0 0 0 0 GPRESSURE: 74840 0 0 0 0 0 0 0 0 0 PRESSAVG: 74840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74840 0 0 0 0 0 0 0 0 0 TIMING: 74840 CPU: 300.396, 0.003953/step Wall: 300.396, 0.003953/step, 0.000175689 hours remaining, 109.554688 MB of memory in use. ENERGY: 74840 434.8040 1295.6573 1884.4355 61.9590 -16.5630 -1148.8660 115.2386 0.0000 1636.3309 4262.9962 180.7373 2626.6654 4283.6579 178.3947 PRESSURE: 74880 0 0 0 0 0 0 0 0 0 GPRESSURE: 74880 0 0 0 0 0 0 0 0 0 PRESSAVG: 74880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74880 0 0 0 0 0 0 0 0 0 TIMING: 74880 CPU: 300.554, 0.00396042/step Wall: 300.554, 0.00396042/step, 0.000132014 hours remaining, 109.554688 MB of memory in use. ENERGY: 74880 442.2346 1305.3287 1902.9010 67.1895 -15.9548 -1176.2892 119.6236 0.0000 1619.8509 4264.8844 178.9170 2645.0335 4284.1075 179.1012 PRESSURE: 74920 0 0 0 0 0 0 0 0 0 GPRESSURE: 74920 0 0 0 0 0 0 0 0 0 PRESSAVG: 74920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74920 0 0 0 0 0 0 0 0 0 TIMING: 74920 CPU: 300.714, 0.00399513/step Wall: 300.714, 0.00399513/step, 8.87806e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 74920 461.5809 1307.9413 1886.7348 72.9732 -16.9386 -1150.7443 116.2725 0.0000 1590.7029 4268.5227 175.6976 2677.8198 4286.5569 178.4855 PRESSURE: 74960 0 0 0 0 0 0 0 0 0 GPRESSURE: 74960 0 0 0 0 0 0 0 0 0 PRESSAVG: 74960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 74960 0 0 0 0 0 0 0 0 0 TIMING: 74960 CPU: 300.872, 0.00395322/step Wall: 300.872, 0.00395322/step, 4.39247e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 74960 428.9282 1335.1795 1869.9642 60.8772 -16.5424 -1144.8674 112.8156 0.0000 1623.7109 4270.0658 179.3434 2646.3550 4288.3866 179.4677 PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 PRESSAVG: 75000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75000 0 0 0 0 0 0 0 0 0 TIMING: 75000 CPU: 301.03, 0.00395088/step Wall: 301.03, 0.00395088/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 75000 451.8253 1304.8641 1875.9388 65.4355 -16.4691 -1141.7657 114.4022 0.0000 1631.3155 4285.5465 180.1833 2654.2310 4303.2345 180.6420 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 184 TCL: Running for 600 steps PRESSURE: 75000 0 0 0 0 0 0 0 0 0 GPRESSURE: 75000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 75000 451.8253 1304.8641 1875.9388 65.4355 -16.4691 -1141.7657 114.4022 0.0000 1631.2891 4285.5201 180.1804 2654.2310 4304.4818 180.1804 PRESSURE: 75040 0 0 0 0 0 0 0 0 0 GPRESSURE: 75040 0 0 0 0 0 0 0 0 0 PRESSAVG: 75040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75040 CPU: 301.235, 0.00399863/step Wall: 301.235, 0.00399863/step, 0.000622008 hours remaining, 109.554688 MB of memory in use. ENERGY: 75040 432.4570 1302.7802 1892.5906 62.9286 -16.7241 -1142.1400 114.9414 0.0000 1632.4561 4279.2898 180.3093 2646.8337 4299.0871 179.8385 PRESSURE: 75080 0 0 0 0 0 0 0 0 0 GPRESSURE: 75080 0 0 0 0 0 0 0 0 0 PRESSAVG: 75080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75080 CPU: 301.393, 0.00395467/step Wall: 301.393, 0.00395467/step, 0.000571231 hours remaining, 109.554688 MB of memory in use. ENERGY: 75080 439.7579 1292.8762 1888.3207 67.5287 -16.4937 -1139.3160 114.2611 0.0000 1631.4022 4278.3371 180.1929 2646.9350 4297.6802 179.7081 PRESSURE: 75120 0 0 0 0 0 0 0 0 0 GPRESSURE: 75120 0 0 0 0 0 0 0 0 0 PRESSAVG: 75120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75120 CPU: 301.551, 0.00395833/step Wall: 301.551, 0.00395833/step, 0.000527777 hours remaining, 109.554688 MB of memory in use. ENERGY: 75120 434.9686 1311.1596 1871.7468 66.9352 -16.5605 -1154.5970 113.5099 0.0000 1643.0370 4270.1995 181.4780 2627.1625 4289.5786 179.7402 PRESSURE: 75160 0 0 0 0 0 0 0 0 0 GPRESSURE: 75160 0 0 0 0 0 0 0 0 0 PRESSAVG: 75160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75160 CPU: 301.711, 0.003983/step Wall: 301.711, 0.003983/step, 0.000486811 hours remaining, 109.554688 MB of memory in use. ENERGY: 75160 445.2415 1285.9163 1882.5761 68.6995 -16.7726 -1124.7929 106.8153 0.0000 1612.9550 4260.6382 178.1554 2647.6832 4279.1404 179.1290 PRESSURE: 75200 0 0 0 0 0 0 0 0 0 GPRESSURE: 75200 0 0 0 0 0 0 0 0 0 PRESSAVG: 75200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75200 CPU: 301.869, 0.00395405/step Wall: 301.869, 0.00395405/step, 0.000439339 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75200 444.5798 1317.5798 1893.5213 61.7333 -17.4139 -1172.7938 101.8998 0.0000 1629.1744 4258.2806 179.9468 2629.1063 4279.4281 177.7726 PRESSURE: 75240 0 0 0 0 0 0 0 0 0 GPRESSURE: 75240 0 0 0 0 0 0 0 0 0 PRESSAVG: 75240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75240 CPU: 302.027, 0.00395362/step Wall: 302.027, 0.00395362/step, 0.000395362 hours remaining, 109.554688 MB of memory in use. ENERGY: 75240 439.4014 1306.6291 1864.7622 74.5634 -16.8854 -1138.6664 115.9646 0.0000 1620.5605 4266.3294 178.9954 2645.7689 4287.1835 180.2340 PRESSURE: 75280 0 0 0 0 0 0 0 0 0 GPRESSURE: 75280 0 0 0 0 0 0 0 0 0 PRESSAVG: 75280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75280 CPU: 302.185, 0.00395287/step Wall: 302.185, 0.00395285/step, 0.000351364 hours remaining, 109.554688 MB of memory in use. ENERGY: 75280 444.1614 1260.6560 1881.3257 72.6920 -16.4018 -1129.9492 122.1988 0.0000 1633.5124 4268.1951 180.4260 2634.6827 4288.5249 177.6642 PRESSURE: 75320 0 0 0 0 0 0 0 0 0 GPRESSURE: 75320 0 0 0 0 0 0 0 0 0 PRESSAVG: 75320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75320 CPU: 302.343, 0.0039545/step Wall: 302.343, 0.00395452/step, 0.000307574 hours remaining, 109.554688 MB of memory in use. ENERGY: 75320 454.5077 1307.2204 1882.4391 68.3022 -17.0179 -1169.3424 119.5763 0.0000 1614.3370 4260.0224 178.3080 2645.6853 4279.7666 178.2169 PRESSURE: 75360 0 0 0 0 0 0 0 0 0 GPRESSURE: 75360 0 0 0 0 0 0 0 0 0 PRESSAVG: 75360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75360 CPU: 302.502, 0.00395828/step Wall: 302.502, 0.00395825/step, 0.000263883 hours remaining, 109.554688 MB of memory in use. ENERGY: 75360 447.9416 1310.4792 1862.2948 58.7010 -16.1941 -1141.2833 117.2481 0.0000 1632.7132 4271.9007 180.3377 2639.1875 4293.1556 179.2121 PRESSURE: 75400 0 0 0 0 0 0 0 0 0 GPRESSURE: 75400 0 0 0 0 0 0 0 0 0 PRESSAVG: 75400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75400 0 0 0 0 0 0 0 0 0 TIMING: 75400 CPU: 302.661, 0.00398507/step Wall: 302.661, 0.0039851/step, 0.000221394 hours remaining, 109.554688 MB of memory in use. ENERGY: 75400 429.4023 1317.8601 1859.9768 71.5850 -15.6521 -1144.0692 111.4311 0.0000 1634.4541 4264.9881 180.5300 2630.5340 4284.5996 179.2642 PRESSURE: 75440 0 0 0 0 0 0 0 0 0 GPRESSURE: 75440 0 0 0 0 0 0 0 0 0 PRESSAVG: 75440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75440 0 0 0 0 0 0 0 0 0 TIMING: 75440 CPU: 302.819, 0.00395353/step Wall: 302.819, 0.00395353/step, 0.000175712 hours remaining, 109.554688 MB of memory in use. ENERGY: 75440 452.0997 1308.5159 1871.5392 65.5678 -16.7571 -1146.8599 108.3824 0.0000 1626.4867 4268.9747 179.6500 2642.4880 4290.0496 179.2632 PRESSURE: 75480 0 0 0 0 0 0 0 0 0 GPRESSURE: 75480 0 0 0 0 0 0 0 0 0 PRESSAVG: 75480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75480 0 0 0 0 0 0 0 0 0 TIMING: 75480 CPU: 302.977, 0.00395182/step Wall: 302.977, 0.00395182/step, 0.000131727 hours remaining, 109.554688 MB of memory in use. ENERGY: 75480 422.3559 1337.8513 1874.8337 63.5268 -16.4224 -1145.3178 106.3545 0.0000 1630.1977 4273.3798 180.0599 2643.1820 4291.8651 178.7332 PRESSURE: 75520 0 0 0 0 0 0 0 0 0 GPRESSURE: 75520 0 0 0 0 0 0 0 0 0 PRESSAVG: 75520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75520 0 0 0 0 0 0 0 0 0 TIMING: 75520 CPU: 303.135, 0.0039514/step Wall: 303.135, 0.0039514/step, 8.78089e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 75520 444.4908 1345.1448 1872.0151 63.0462 -16.5685 -1149.9658 113.7717 0.0000 1609.2651 4281.1994 177.7478 2671.9343 4299.9240 180.0487 PRESSURE: 75560 0 0 0 0 0 0 0 0 0 GPRESSURE: 75560 0 0 0 0 0 0 0 0 0 PRESSAVG: 75560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75560 0 0 0 0 0 0 0 0 0 TIMING: 75560 CPU: 303.293, 0.00395305/step Wall: 303.293, 0.00395305/step, 4.39228e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 75560 428.9623 1309.7586 1879.9668 71.2655 -16.2888 -1149.2292 119.8436 0.0000 1624.6299 4268.9087 179.4449 2644.2788 4288.2507 178.9137 PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 PRESSAVG: 75600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75600 0 0 0 0 0 0 0 0 0 TIMING: 75600 CPU: 303.451, 0.00394689/step Wall: 303.451, 0.00394689/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75600 452.8022 1300.1798 1893.2518 70.3238 -15.6834 -1164.4855 119.1910 0.0000 1621.8353 4277.4151 179.1362 2655.5798 4297.8993 179.0418 TCL: Setting parameter langevintemp to 185 TCL: Running for 600 steps PRESSURE: 75600 0 0 0 0 0 0 0 0 0 GPRESSURE: 75600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 75600 452.8022 1300.1798 1893.2518 70.3238 -15.6834 -1164.4855 119.1910 0.0000 1621.8126 4277.3925 179.1337 2655.5798 4297.2827 179.1337 PRESSURE: 75640 0 0 0 0 0 0 0 0 0 GPRESSURE: 75640 0 0 0 0 0 0 0 0 0 PRESSAVG: 75640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75640 CPU: 303.616, 0.00398443/step Wall: 303.616, 0.00398443/step, 0.0006198 hours remaining, 109.554688 MB of memory in use. ENERGY: 75640 446.9132 1300.7891 1880.7926 73.8168 -15.8673 -1165.1227 121.4070 0.0000 1634.2239 4276.9526 180.5046 2642.7287 4297.9825 179.7587 PRESSURE: 75680 0 0 0 0 0 0 0 0 0 GPRESSURE: 75680 0 0 0 0 0 0 0 0 0 PRESSAVG: 75680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75680 CPU: 303.774, 0.00394967/step Wall: 303.774, 0.00394967/step, 0.000570508 hours remaining, 109.554688 MB of memory in use. ENERGY: 75680 452.5899 1327.1862 1888.5173 62.5669 -16.3676 -1164.5303 108.2929 0.0000 1615.1428 4273.3981 178.3970 2658.2553 4293.4167 179.3343 PRESSURE: 75720 0 0 0 0 0 0 0 0 0 GPRESSURE: 75720 0 0 0 0 0 0 0 0 0 PRESSAVG: 75720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75720 CPU: 303.933, 0.00395498/step Wall: 303.933, 0.00395498/step, 0.00052733 hours remaining, 109.554688 MB of memory in use. ENERGY: 75720 455.7326 1317.6846 1874.6719 63.0469 -15.8612 -1148.8580 116.6278 0.0000 1636.2069 4299.2516 180.7236 2663.0446 4318.0200 181.0975 PRESSURE: 75760 0 0 0 0 0 0 0 0 0 GPRESSURE: 75760 0 0 0 0 0 0 0 0 0 PRESSAVG: 75760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75760 CPU: 304.091, 0.00395585/step Wall: 304.091, 0.00395585/step, 0.000483492 hours remaining, 109.554688 MB of memory in use. ENERGY: 75760 459.5790 1328.3633 1897.6272 66.3767 -16.5213 -1150.5643 121.5079 0.0000 1629.6656 4336.0341 180.0011 2706.3685 4354.5708 180.7224 PRESSURE: 75800 0 0 0 0 0 0 0 0 0 GPRESSURE: 75800 0 0 0 0 0 0 0 0 0 PRESSAVG: 75800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75800 CPU: 304.249, 0.00395502/step Wall: 304.249, 0.00395502/step, 0.000439447 hours remaining, 109.554688 MB of memory in use. ENERGY: 75800 446.8900 1321.4888 1889.9257 71.3430 -16.3623 -1146.7813 119.8231 0.0000 1647.7548 4334.0816 181.9991 2686.3269 4352.8533 181.4682 PRESSURE: 75840 0 0 0 0 0 0 0 0 0 GPRESSURE: 75840 0 0 0 0 0 0 0 0 0 PRESSAVG: 75840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75840 CPU: 304.407, 0.00395178/step Wall: 304.407, 0.00395178/step, 0.000395178 hours remaining, 109.554688 MB of memory in use. ENERGY: 75840 466.3543 1339.7926 1880.3626 63.7768 -16.5954 -1164.9114 108.7818 0.0000 1657.7665 4335.3278 183.1049 2677.5613 4353.3124 183.5636 PRESSURE: 75880 0 0 0 0 0 0 0 0 0 GPRESSURE: 75880 0 0 0 0 0 0 0 0 0 PRESSAVG: 75880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75880 CPU: 304.566, 0.00397705/step Wall: 304.566, 0.00397705/step, 0.000353516 hours remaining, 109.554688 MB of memory in use. ENERGY: 75880 452.0362 1310.7964 1881.6019 67.3808 -16.1816 -1150.6410 109.0833 0.0000 1676.0951 4330.1712 185.1294 2654.0761 4351.0933 183.3303 PRESSURE: 75920 0 0 0 0 0 0 0 0 0 GPRESSURE: 75920 0 0 0 0 0 0 0 0 0 PRESSAVG: 75920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75920 CPU: 304.725, 0.00396585/step Wall: 304.725, 0.00396585/step, 0.000308455 hours remaining, 109.554688 MB of memory in use. ENERGY: 75920 460.5830 1314.6350 1871.4151 81.1328 -16.0315 -1153.8840 112.0352 0.0000 1654.1524 4324.0379 182.7057 2669.8855 4345.4485 182.3058 PRESSURE: 75960 0 0 0 0 0 0 0 0 0 GPRESSURE: 75960 0 0 0 0 0 0 0 0 0 PRESSAVG: 75960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 75960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 75960 CPU: 304.883, 0.00394945/step Wall: 304.883, 0.00394945/step, 0.000263297 hours remaining, 109.554688 MB of memory in use. ENERGY: 75960 451.5247 1313.1447 1873.6709 70.4695 -15.5124 -1156.1245 112.8067 0.0000 1656.4807 4306.4602 182.9629 2649.9796 4328.9451 183.4986 PRESSURE: 76000 0 0 0 0 0 0 0 0 0 GPRESSURE: 76000 0 0 0 0 0 0 0 0 0 PRESSAVG: 76000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76000 0 0 0 0 0 0 0 0 0 TIMING: 76000 CPU: 305.041, 0.00395787/step Wall: 305.041, 0.00395787/step, 0.000219882 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76000 462.9260 1312.6149 1880.2201 63.8117 -16.3267 -1130.6500 115.3504 0.0000 1632.0300 4319.9763 180.2623 2687.9463 4340.4285 181.7996 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 76000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 76000 WRITING COORDINATES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 76000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76040 0 0 0 0 0 0 0 0 0 GPRESSURE: 76040 0 0 0 0 0 0 0 0 0 PRESSAVG: 76040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76040 0 0 0 0 0 0 0 0 0 TIMING: 76040 CPU: 305.25, 0.00523058/step Wall: 305.25, 0.00523058/step, 0.00023247 hours remaining, 109.554688 MB of memory in use. ENERGY: 76040 442.3686 1324.1439 1901.5876 73.2430 -16.2887 -1158.4773 122.8521 0.0000 1633.2383 4322.6677 180.3957 2689.4294 4341.2912 180.8921 PRESSURE: 76080 0 0 0 0 0 0 0 0 0 GPRESSURE: 76080 0 0 0 0 0 0 0 0 0 PRESSAVG: 76080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76080 0 0 0 0 0 0 0 0 0 TIMING: 76080 CPU: 305.408, 0.00395547/step Wall: 305.408, 0.00395547/step, 0.000131849 hours remaining, 109.554688 MB of memory in use. ENERGY: 76080 462.8271 1325.8464 1895.1597 63.2749 -15.9497 -1150.0872 116.2109 0.0000 1638.3723 4335.6545 180.9628 2697.2822 4355.4336 183.2960 PRESSURE: 76120 0 0 0 0 0 0 0 0 0 GPRESSURE: 76120 0 0 0 0 0 0 0 0 0 PRESSAVG: 76120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76120 0 0 0 0 0 0 0 0 0 TIMING: 76120 CPU: 305.567, 0.00397/step Wall: 305.567, 0.00397/step, 8.82223e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 76120 459.6922 1341.5925 1883.5895 68.8913 -16.3361 -1174.5367 114.9320 0.0000 1673.9695 4351.7942 184.8946 2677.8246 4372.0437 182.6586 PRESSURE: 76160 0 0 0 0 0 0 0 0 0 GPRESSURE: 76160 0 0 0 0 0 0 0 0 0 PRESSAVG: 76160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76160 0 0 0 0 0 0 0 0 0 TIMING: 76160 CPU: 305.726, 0.00397055/step Wall: 305.726, 0.00397055/step, 4.41172e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 76160 479.4659 1314.8209 1891.6493 62.3767 -16.4279 -1161.2797 118.8798 0.0000 1653.4298 4342.9150 182.6259 2689.4851 4362.3426 183.1318 LDB: ============= START OF LOAD BALANCING ============== 308.177 LDB: ============== END OF LOAD BALANCING =============== 308.177 LDB: =============== DONE WITH MIGRATION ================ 308.177 PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 PRESSAVG: 76200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76200 0 0 0 0 0 0 0 0 0 TIMING: 76200 CPU: 305.884, 0.00395628/step Wall: 305.884, 0.00395628/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 76200 448.1230 1348.1620 1886.4053 70.8344 -16.5325 -1171.5059 118.2123 0.0000 1676.3381 4360.0367 185.1562 2683.6986 4380.7008 182.9925 TCL: Setting parameter langevintemp to 186 TCL: Running for 600 steps PRESSURE: 76200 0 0 0 0 0 0 0 0 0 GPRESSURE: 76200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 76200 448.1230 1348.1620 1886.4053 70.8344 -16.5325 -1171.5059 118.2123 0.0000 1676.3137 4360.0122 185.1535 2683.6986 4380.0986 185.1535 PRESSURE: 76240 0 0 0 0 0 0 0 0 0 GPRESSURE: 76240 0 0 0 0 0 0 0 0 0 PRESSAVG: 76240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76240 CPU: 306.048, 0.00395712/step Wall: 306.048, 0.00395712/step, 0.000615552 hours remaining, 109.554688 MB of memory in use. ENERGY: 76240 444.6640 1347.3843 1865.1995 64.7661 -16.3041 -1144.1427 117.3645 0.0000 1703.0630 4381.9946 188.1081 2678.9316 4402.8720 186.0445 LDB: ============= START OF LOAD BALANCING ============== 308.574 LDB: ============== END OF LOAD BALANCING =============== 308.574 LDB: =============== DONE WITH MIGRATION ================ 308.574 PRESSURE: 76280 0 0 0 0 0 0 0 0 0 GPRESSURE: 76280 0 0 0 0 0 0 0 0 0 PRESSAVG: 76280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76280 CPU: 306.207, 0.00395995/step Wall: 306.207, 0.00395995/step, 0.000571993 hours remaining, 109.554688 MB of memory in use. ENERGY: 76280 446.6845 1333.4641 1884.3051 69.5926 -16.1626 -1143.4895 118.8122 0.0000 1700.1732 4393.3797 187.7889 2693.2065 4412.9254 185.7442 PRESSURE: 76320 0 0 0 0 0 0 0 0 0 GPRESSURE: 76320 0 0 0 0 0 0 0 0 0 PRESSAVG: 76320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76320 CPU: 306.365, 0.00395287/step Wall: 306.365, 0.00395287/step, 0.00052705 hours remaining, 109.554688 MB of memory in use. ENERGY: 76320 460.8423 1365.2319 1882.9824 67.8466 -15.5994 -1170.8173 124.6852 0.0000 1666.4968 4381.6685 184.0692 2715.1717 4401.2105 185.9905 PRESSURE: 76360 0 0 0 0 0 0 0 0 0 GPRESSURE: 76360 0 0 0 0 0 0 0 0 0 PRESSAVG: 76360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76360 CPU: 306.523, 0.00395867/step Wall: 306.523, 0.00395867/step, 0.000483838 hours remaining, 109.554688 MB of memory in use. ENERGY: 76360 449.1479 1313.7890 1896.5427 71.1899 -15.6986 -1137.3469 123.7038 0.0000 1687.5379 4388.8658 186.3933 2701.3279 4409.8851 185.8542 PRESSURE: 76400 0 0 0 0 0 0 0 0 0 GPRESSURE: 76400 0 0 0 0 0 0 0 0 0 PRESSAVG: 76400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76400 CPU: 306.682, 0.00398076/step Wall: 306.682, 0.00398076/step, 0.000442306 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76400 466.5184 1321.5978 1883.4575 69.6262 -16.8982 -1150.8458 126.5428 0.0000 1677.6319 4377.6306 185.2991 2699.9987 4398.3225 184.8621 PRESSURE: 76440 0 0 0 0 0 0 0 0 0 GPRESSURE: 76440 0 0 0 0 0 0 0 0 0 PRESSAVG: 76440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76440 CPU: 306.841, 0.00396137/step Wall: 306.841, 0.00396137/step, 0.000396137 hours remaining, 109.554688 MB of memory in use. ENERGY: 76440 450.4042 1330.3987 1891.8587 71.7375 -17.8923 -1138.5371 115.7350 0.0000 1670.4685 4374.1731 184.5079 2703.7046 4392.9501 184.1688 PRESSURE: 76480 0 0 0 0 0 0 0 0 0 GPRESSURE: 76480 0 0 0 0 0 0 0 0 0 PRESSAVG: 76480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76480 CPU: 306.999, 0.00395645/step Wall: 306.999, 0.00395645/step, 0.000351684 hours remaining, 109.554688 MB of memory in use. ENERGY: 76480 438.6781 1350.4811 1890.5341 68.0119 -16.9942 -1123.9607 114.5062 0.0000 1663.3511 4384.6076 183.7218 2721.2565 4403.5877 185.3747 PRESSURE: 76520 0 0 0 0 0 0 0 0 0 GPRESSURE: 76520 0 0 0 0 0 0 0 0 0 PRESSAVG: 76520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76520 CPU: 307.157, 0.00395405/step Wall: 307.157, 0.00395405/step, 0.000307537 hours remaining, 109.554688 MB of memory in use. ENERGY: 76520 442.5904 1357.0142 1906.1678 65.8156 -16.2444 -1161.7012 115.7960 0.0000 1674.6451 4384.0835 184.9692 2709.4384 4403.0381 186.4988 PRESSURE: 76560 0 0 0 0 0 0 0 0 0 GPRESSURE: 76560 0 0 0 0 0 0 0 0 0 PRESSAVG: 76560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76560 CPU: 307.315, 0.00395465/step Wall: 307.315, 0.00395465/step, 0.000263643 hours remaining, 109.554688 MB of memory in use. ENERGY: 76560 459.8868 1346.8740 1880.9303 70.9470 -16.4176 -1139.0872 122.7966 0.0000 1675.7764 4401.7063 185.0942 2725.9299 4421.1612 184.8799 PRESSURE: 76600 0 0 0 0 0 0 0 0 0 GPRESSURE: 76600 0 0 0 0 0 0 0 0 0 PRESSAVG: 76600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76600 0 0 0 0 0 0 0 0 0 TIMING: 76600 CPU: 307.474, 0.0039528/step Wall: 307.474, 0.0039528/step, 0.0002196 hours remaining, 109.554688 MB of memory in use. ENERGY: 76600 439.3834 1308.0039 1899.1175 71.5199 -16.7574 -1126.0310 126.4351 0.0000 1677.5847 4379.2560 185.2939 2701.6714 4400.1955 184.9867 PRESSURE: 76640 0 0 0 0 0 0 0 0 0 GPRESSURE: 76640 0 0 0 0 0 0 0 0 0 PRESSAVG: 76640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76640 0 0 0 0 0 0 0 0 0 TIMING: 76640 CPU: 307.633, 0.0039826/step Wall: 307.633, 0.0039826/step, 0.000177004 hours remaining, 109.554688 MB of memory in use. ENERGY: 76640 451.1414 1355.2872 1863.8807 75.6259 -15.9660 -1152.4445 115.7803 0.0000 1691.4581 4384.7632 186.8263 2693.3051 4404.0522 185.3810 PRESSURE: 76680 0 0 0 0 0 0 0 0 0 GPRESSURE: 76680 0 0 0 0 0 0 0 0 0 PRESSAVG: 76680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76680 0 0 0 0 0 0 0 0 0 TIMING: 76680 CPU: 307.791, 0.00395285/step Wall: 307.791, 0.00395285/step, 0.000131762 hours remaining, 109.554688 MB of memory in use. ENERGY: 76680 463.2949 1344.9173 1893.5957 74.4821 -16.2729 -1146.8258 116.1187 0.0000 1660.2061 4389.5162 183.3744 2729.3101 4410.0020 186.1389 PRESSURE: 76720 0 0 0 0 0 0 0 0 0 GPRESSURE: 76720 0 0 0 0 0 0 0 0 0 PRESSAVG: 76720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76720 0 0 0 0 0 0 0 0 0 TIMING: 76720 CPU: 307.949, 0.00395542/step Wall: 307.949, 0.00395542/step, 8.78983e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 76720 446.0856 1315.2318 1882.2520 75.5622 -16.3274 -1143.2447 111.9085 0.0000 1697.3368 4368.8047 187.4756 2671.4680 4388.1002 184.8752 PRESSURE: 76760 0 0 0 0 0 0 0 0 0 GPRESSURE: 76760 0 0 0 0 0 0 0 0 0 PRESSAVG: 76760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76760 0 0 0 0 0 0 0 0 0 TIMING: 76760 CPU: 308.107, 0.00395373/step Wall: 308.107, 0.00395373/step, 4.39303e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 76760 449.8525 1315.7573 1883.7543 74.3988 -15.8029 -1122.9135 110.7079 0.0000 1676.9150 4372.6694 185.2199 2695.7544 4392.2603 184.5516 PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 PRESSAVG: 76800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76800 0 0 0 0 0 0 0 0 0 TIMING: 76800 CPU: 308.265, 0.00394717/step Wall: 308.265, 0.00394717/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76800 464.2648 1331.8039 1884.1377 68.4350 -16.7076 -1133.1695 116.9408 0.0000 1661.8275 4377.5325 183.5535 2715.7050 4397.3317 184.5365 TCL: Setting parameter langevintemp to 187 TCL: Running for 600 steps PRESSURE: 76800 0 0 0 0 0 0 0 0 0 GPRESSURE: 76800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 76800 464.2648 1331.8039 1884.1377 68.4350 -16.7076 -1133.1695 116.9408 0.0000 1661.7996 4377.5046 183.5504 2715.7050 4397.3603 183.5504 PRESSURE: 76840 0 0 0 0 0 0 0 0 0 GPRESSURE: 76840 0 0 0 0 0 0 0 0 0 PRESSAVG: 76840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76840 CPU: 308.429, 0.0039534/step Wall: 308.429, 0.0039534/step, 0.000614973 hours remaining, 109.554688 MB of memory in use. ENERGY: 76840 468.3258 1350.4316 1877.5924 61.3932 -15.6731 -1144.9896 120.3300 0.0000 1653.1870 4370.5973 182.5991 2717.4103 4389.4563 184.6032 PRESSURE: 76880 0 0 0 0 0 0 0 0 0 GPRESSURE: 76880 0 0 0 0 0 0 0 0 0 PRESSAVG: 76880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76880 CPU: 308.589, 0.00399443/step Wall: 308.589, 0.00399443/step, 0.000576973 hours remaining, 109.554688 MB of memory in use. ENERGY: 76880 448.4746 1343.1574 1890.5148 74.3406 -16.5293 -1153.6104 123.1989 0.0000 1671.7837 4381.3301 184.6532 2709.5464 4401.0562 184.9677 PRESSURE: 76920 0 0 0 0 0 0 0 0 0 GPRESSURE: 76920 0 0 0 0 0 0 0 0 0 PRESSAVG: 76920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76920 CPU: 308.747, 0.00395197/step Wall: 308.747, 0.00395197/step, 0.00052693 hours remaining, 109.554688 MB of memory in use. ENERGY: 76920 458.8308 1354.0929 1882.8167 67.0189 -16.7460 -1157.8705 121.6658 0.0000 1662.5848 4372.3933 183.6371 2709.8086 4392.7383 184.1835 PRESSURE: 76960 0 0 0 0 0 0 0 0 0 GPRESSURE: 76960 0 0 0 0 0 0 0 0 0 PRESSAVG: 76960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 76960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 76960 CPU: 308.905, 0.00395155/step Wall: 308.905, 0.00395155/step, 0.000482967 hours remaining, 109.554688 MB of memory in use. ENERGY: 76960 456.5676 1353.6949 1891.2301 69.2819 -16.1257 -1156.1238 116.5684 0.0000 1657.9513 4373.0447 183.1253 2715.0934 4392.4867 184.6151 PRESSURE: 77000 0 0 0 0 0 0 0 0 0 GPRESSURE: 77000 0 0 0 0 0 0 0 0 0 PRESSAVG: 77000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77000 CPU: 309.063, 0.00395797/step Wall: 309.063, 0.00395797/step, 0.000439775 hours remaining, 109.554688 MB of memory in use. ENERGY: 77000 449.4548 1325.2840 1889.7913 75.7170 -15.9388 -1132.6190 121.0028 0.0000 1653.2854 4365.9774 182.6100 2712.6920 4386.0859 184.2124 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 77000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 77000 WRITING COORDINATES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 77000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 77040 0 0 0 0 0 0 0 0 0 GPRESSURE: 77040 0 0 0 0 0 0 0 0 0 PRESSAVG: 77040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77040 CPU: 309.261, 0.00493762/step Wall: 309.261, 0.00493762/step, 0.000493762 hours remaining, 109.554688 MB of memory in use. ENERGY: 77040 440.0615 1315.8815 1902.0073 58.9651 -16.1154 -1140.9412 123.8683 0.0000 1685.1763 4368.9032 186.1324 2683.7270 4389.4784 184.1122 PRESSURE: 77080 0 0 0 0 0 0 0 0 0 GPRESSURE: 77080 0 0 0 0 0 0 0 0 0 PRESSAVG: 77080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77080 CPU: 309.419, 0.00395042/step Wall: 309.419, 0.00395042/step, 0.000351149 hours remaining, 109.554688 MB of memory in use. ENERGY: 77080 455.5319 1324.4371 1884.3786 65.1883 -15.9561 -1147.6329 119.0836 0.0000 1682.4999 4367.5304 185.8368 2685.0305 4388.7078 184.6306 PRESSURE: 77120 0 0 0 0 0 0 0 0 0 GPRESSURE: 77120 0 0 0 0 0 0 0 0 0 PRESSAVG: 77120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77120 CPU: 309.578, 0.0039798/step Wall: 309.578, 0.0039798/step, 0.00030954 hours remaining, 109.554688 MB of memory in use. ENERGY: 77120 454.1306 1338.1751 1883.7247 67.1297 -16.2882 -1149.9801 107.0350 0.0000 1690.1422 4374.0690 186.6809 2683.9268 4395.0668 185.2262 PRESSURE: 77160 0 0 0 0 0 0 0 0 0 GPRESSURE: 77160 0 0 0 0 0 0 0 0 0 PRESSAVG: 77160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77160 CPU: 309.736, 0.0039599/step Wall: 309.736, 0.0039599/step, 0.000263993 hours remaining, 109.554688 MB of memory in use. ENERGY: 77160 445.0006 1356.9618 1882.8788 68.2208 -15.8871 -1152.4839 112.3737 0.0000 1680.8636 4377.9283 185.6561 2697.0647 4397.7618 185.6256 PRESSURE: 77200 0 0 0 0 0 0 0 0 0 GPRESSURE: 77200 0 0 0 0 0 0 0 0 0 PRESSAVG: 77200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77200 0 0 0 0 0 0 0 0 0 TIMING: 77200 CPU: 309.895, 0.00395538/step Wall: 309.895, 0.00395538/step, 0.000219743 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77200 442.3285 1304.3277 1897.5151 69.8696 -15.4462 -1138.4201 113.8791 0.0000 1692.0997 4366.1534 186.8971 2674.0536 4387.7554 185.0992 PRESSURE: 77240 0 0 0 0 0 0 0 0 0 GPRESSURE: 77240 0 0 0 0 0 0 0 0 0 PRESSAVG: 77240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77240 0 0 0 0 0 0 0 0 0 TIMING: 77240 CPU: 310.053, 0.00395455/step Wall: 310.053, 0.00395455/step, 0.000175758 hours remaining, 109.554688 MB of memory in use. ENERGY: 77240 461.3515 1347.1157 1889.5700 67.8749 -16.6620 -1168.0146 116.9504 0.0000 1676.5083 4374.6941 185.1750 2698.1859 4393.6954 183.9116 PRESSURE: 77280 0 0 0 0 0 0 0 0 0 GPRESSURE: 77280 0 0 0 0 0 0 0 0 0 PRESSAVG: 77280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77280 0 0 0 0 0 0 0 0 0 TIMING: 77280 CPU: 310.211, 0.00395215/step Wall: 310.211, 0.00395215/step, 0.000131738 hours remaining, 109.554688 MB of memory in use. ENERGY: 77280 426.2351 1352.9172 1879.5426 74.2447 -15.5400 -1151.5703 109.6638 0.0000 1706.1499 4381.6430 188.4490 2675.4931 4402.0519 184.5268 PRESSURE: 77320 0 0 0 0 0 0 0 0 0 GPRESSURE: 77320 0 0 0 0 0 0 0 0 0 PRESSAVG: 77320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77320 0 0 0 0 0 0 0 0 0 TIMING: 77320 CPU: 310.369, 0.0039552/step Wall: 310.369, 0.0039552/step, 8.78933e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 77320 448.7517 1337.3135 1884.4015 72.9284 -15.5495 -1136.4309 112.3516 0.0000 1677.9425 4381.7088 185.3334 2703.7664 4401.5841 186.2951 PRESSURE: 77360 0 0 0 0 0 0 0 0 0 GPRESSURE: 77360 0 0 0 0 0 0 0 0 0 PRESSAVG: 77360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77360 0 0 0 0 0 0 0 0 0 TIMING: 77360 CPU: 310.527, 0.00395623/step Wall: 310.527, 0.00395623/step, 4.39581e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 77360 442.8592 1366.3897 1881.0504 63.6529 -15.5445 -1134.7086 119.4873 0.0000 1658.6169 4381.8033 183.1989 2723.1864 4401.4048 184.4763 PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 PRESSAVG: 77400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77400 0 0 0 0 0 0 0 0 0 TIMING: 77400 CPU: 310.687, 0.00397925/step Wall: 310.687, 0.00397922/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 77400 450.7028 1318.2726 1893.6895 67.5858 -15.8548 -1148.5737 112.0772 0.0000 1694.4733 4372.3728 187.1593 2677.8996 4393.8862 185.2715 TCL: Setting parameter langevintemp to 188 TCL: Running for 600 steps PRESSURE: 77400 0 0 0 0 0 0 0 0 0 GPRESSURE: 77400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 77400 450.7028 1318.2726 1893.6895 67.5858 -15.8548 -1148.5737 112.0772 0.0000 1694.4465 4372.3460 187.1563 2677.8996 4393.6565 187.1563 PRESSURE: 77440 0 0 0 0 0 0 0 0 0 GPRESSURE: 77440 0 0 0 0 0 0 0 0 0 PRESSAVG: 77440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77440 CPU: 310.85, 0.0039515/step Wall: 310.85, 0.0039515/step, 0.000614678 hours remaining, 109.554688 MB of memory in use. ENERGY: 77440 454.2356 1357.8442 1877.6728 62.4710 -17.4745 -1145.0934 114.1918 0.0000 1657.2668 4361.1143 183.0497 2703.8474 4381.2319 186.0977 PRESSURE: 77480 0 0 0 0 0 0 0 0 0 GPRESSURE: 77480 0 0 0 0 0 0 0 0 0 PRESSAVG: 77480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77480 CPU: 311.008, 0.00395505/step Wall: 311.008, 0.00395502/step, 0.000571281 hours remaining, 109.554688 MB of memory in use. ENERGY: 77480 459.4431 1344.4631 1911.6975 68.3723 -16.8816 -1166.1594 128.4912 0.0000 1633.2372 4362.6634 180.3956 2729.4262 4382.8825 184.0443 PRESSURE: 77520 0 0 0 0 0 0 0 0 0 GPRESSURE: 77520 0 0 0 0 0 0 0 0 0 PRESSAVG: 77520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77520 CPU: 311.167, 0.0039516/step Wall: 311.167, 0.00395162/step, 0.000526883 hours remaining, 109.554688 MB of memory in use. ENERGY: 77520 473.8154 1315.3617 1898.8339 67.5037 -16.0817 -1139.7469 123.6075 0.0000 1642.6507 4365.9443 181.4354 2723.2936 4386.7656 183.5701 PRESSURE: 77560 0 0 0 0 0 0 0 0 0 GPRESSURE: 77560 0 0 0 0 0 0 0 0 0 PRESSAVG: 77560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77560 CPU: 311.325, 0.00395448/step Wall: 311.325, 0.00395448/step, 0.000483325 hours remaining, 109.554688 MB of memory in use. ENERGY: 77560 445.3415 1349.7297 1901.0984 68.0351 -16.0007 -1154.5076 113.7234 0.0000 1656.8351 4364.2550 183.0021 2707.4198 4385.6523 184.8301 PRESSURE: 77600 0 0 0 0 0 0 0 0 0 GPRESSURE: 77600 0 0 0 0 0 0 0 0 0 PRESSAVG: 77600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77600 CPU: 311.483, 0.00395455/step Wall: 311.483, 0.00395455/step, 0.000439395 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 77600 449.0373 1350.7170 1884.8129 63.4115 -16.0373 -1135.4067 117.0679 0.0000 1655.6044 4369.2071 182.8661 2713.6027 4389.6897 184.0056 PRESSURE: 77640 0 0 0 0 0 0 0 0 0 GPRESSURE: 77640 0 0 0 0 0 0 0 0 0 PRESSAVG: 77640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77640 CPU: 311.642, 0.00398782/step Wall: 311.642, 0.00398782/step, 0.000398782 hours remaining, 109.554688 MB of memory in use. ENERGY: 77640 442.6114 1343.7261 1883.1257 62.7614 -16.0907 -1137.8909 121.0499 0.0000 1679.9524 4379.2454 185.5554 2699.2929 4398.3549 184.6191 PRESSURE: 77680 0 0 0 0 0 0 0 0 0 GPRESSURE: 77680 0 0 0 0 0 0 0 0 0 PRESSAVG: 77680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77680 CPU: 311.801, 0.00395367/step Wall: 311.801, 0.00395367/step, 0.000351437 hours remaining, 109.554688 MB of memory in use. ENERGY: 77680 462.7287 1355.8337 1869.4707 65.9894 -15.5560 -1156.0069 117.2536 0.0000 1706.5391 4406.2522 188.4920 2699.7132 4427.2212 185.5088 PRESSURE: 77720 0 0 0 0 0 0 0 0 0 GPRESSURE: 77720 0 0 0 0 0 0 0 0 0 PRESSAVG: 77720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77720 CPU: 311.959, 0.00395385/step Wall: 311.959, 0.00395385/step, 0.000307522 hours remaining, 109.554688 MB of memory in use. ENERGY: 77720 451.9172 1347.4487 1896.6040 72.0223 -16.1110 -1131.3356 119.6425 0.0000 1670.9574 4411.1454 184.5619 2740.1880 4431.0381 187.3905 PRESSURE: 77760 0 0 0 0 0 0 0 0 0 GPRESSURE: 77760 0 0 0 0 0 0 0 0 0 PRESSAVG: 77760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 77760 CPU: 312.117, 0.003953/step Wall: 312.117, 0.003953/step, 0.000263534 hours remaining, 109.554688 MB of memory in use. ENERGY: 77760 444.6727 1362.5082 1898.9719 62.1152 -16.0956 -1130.5144 115.0284 0.0000 1688.5515 4425.2380 186.5052 2736.6865 4444.5614 187.0534 PRESSURE: 77800 0 0 0 0 0 0 0 0 0 GPRESSURE: 77800 0 0 0 0 0 0 0 0 0 PRESSAVG: 77800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77800 0 0 0 0 0 0 0 0 0 TIMING: 77800 CPU: 312.275, 0.00395472/step Wall: 312.275, 0.00395472/step, 0.000219707 hours remaining, 109.554688 MB of memory in use. ENERGY: 77800 465.6002 1350.1991 1886.7251 70.5515 -16.8363 -1128.7909 108.7153 0.0000 1700.8323 4436.9964 187.8617 2736.1641 4455.0793 187.8119 PRESSURE: 77840 0 0 0 0 0 0 0 0 0 GPRESSURE: 77840 0 0 0 0 0 0 0 0 0 PRESSAVG: 77840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77840 0 0 0 0 0 0 0 0 0 TIMING: 77840 CPU: 312.433, 0.00395362/step Wall: 312.433, 0.00395362/step, 0.000175717 hours remaining, 109.554688 MB of memory in use. ENERGY: 77840 475.9282 1384.8133 1876.4341 64.2418 -17.0625 -1156.4600 117.1277 0.0000 1691.6999 4436.7224 186.8530 2745.0225 4456.1450 189.4199 PRESSURE: 77880 0 0 0 0 0 0 0 0 0 GPRESSURE: 77880 0 0 0 0 0 0 0 0 0 PRESSAVG: 77880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77880 0 0 0 0 0 0 0 0 0 TIMING: 77880 CPU: 312.593, 0.0039906/step Wall: 312.593, 0.0039906/step, 0.00013302 hours remaining, 109.554688 MB of memory in use. ENERGY: 77880 483.1101 1334.5851 1904.4363 74.2675 -16.7938 -1158.5708 124.7031 0.0000 1696.2175 4441.9549 187.3520 2745.7374 4462.3752 188.6172 PRESSURE: 77920 0 0 0 0 0 0 0 0 0 GPRESSURE: 77920 0 0 0 0 0 0 0 0 0 PRESSAVG: 77920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77920 0 0 0 0 0 0 0 0 0 TIMING: 77920 CPU: 312.751, 0.00395145/step Wall: 312.751, 0.00395145/step, 8.781e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 77920 468.9164 1328.4226 1892.2931 66.6370 -16.5565 -1128.9899 126.2824 0.0000 1709.2740 4446.2791 188.7941 2737.0051 4467.5698 189.1009 PRESSURE: 77960 0 0 0 0 0 0 0 0 0 GPRESSURE: 77960 0 0 0 0 0 0 0 0 0 PRESSAVG: 77960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 77960 0 0 0 0 0 0 0 0 0 TIMING: 77960 CPU: 312.909, 0.00395483/step Wall: 312.909, 0.00395483/step, 4.39425e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 77960 439.0490 1381.6786 1890.2371 65.2758 -16.6356 -1130.3659 115.0171 0.0000 1695.3183 4439.5744 187.2526 2744.2561 4460.9729 188.9863 PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 PRESSAVG: 78000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78000 0 0 0 0 0 0 0 0 0 TIMING: 78000 CPU: 313.067, 0.0039506/step Wall: 313.067, 0.0039506/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 456.8294 1350.1824 1898.0611 66.0768 -16.6602 -1141.3668 120.4149 0.0000 1720.9943 4454.5319 190.0886 2733.5375 4475.1086 189.0696 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 78000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 78000 WRITING COORDINATES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 78000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 189 TCL: Running for 600 steps PRESSURE: 78000 0 0 0 0 0 0 0 0 0 GPRESSURE: 78000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78000 456.8294 1350.1824 1898.0611 66.0768 -16.6602 -1141.3668 120.4149 0.0000 1720.9692 4454.5068 190.0858 2733.5375 4475.2602 190.0858 PRESSURE: 78040 0 0 0 0 0 0 0 0 0 GPRESSURE: 78040 0 0 0 0 0 0 0 0 0 PRESSAVG: 78040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78040 CPU: 313.266, 0.00395795/step Wall: 313.266, 0.00395795/step, 0.000615681 hours remaining, 109.554688 MB of memory in use. ENERGY: 78040 463.1148 1359.1794 1884.3910 72.4637 -17.0385 -1172.7377 120.8204 0.0000 1744.7171 4454.9101 192.7089 2710.1930 4477.1294 188.3903 PRESSURE: 78080 0 0 0 0 0 0 0 0 0 GPRESSURE: 78080 0 0 0 0 0 0 0 0 0 PRESSAVG: 78080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78080 CPU: 313.424, 0.00394897/step Wall: 313.424, 0.00394897/step, 0.000570407 hours remaining, 109.554688 MB of memory in use. ENERGY: 78080 474.6675 1375.8459 1875.0376 80.1363 -16.6561 -1164.6535 116.0087 0.0000 1706.5557 4446.9421 188.4938 2740.3864 4467.2851 190.1209 PRESSURE: 78120 0 0 0 0 0 0 0 0 0 GPRESSURE: 78120 0 0 0 0 0 0 0 0 0 PRESSAVG: 78120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78120 CPU: 313.583, 0.0039728/step Wall: 313.583, 0.0039728/step, 0.000529706 hours remaining, 109.554688 MB of memory in use. ENERGY: 78120 453.6891 1344.6381 1879.5836 66.5984 -15.9692 -1124.8390 116.5595 0.0000 1714.8053 4435.0657 189.4050 2720.2604 4454.9415 190.5770 PRESSURE: 78160 0 0 0 0 0 0 0 0 0 GPRESSURE: 78160 0 0 0 0 0 0 0 0 0 PRESSAVG: 78160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78160 CPU: 313.742, 0.00396262/step Wall: 313.742, 0.00396262/step, 0.000484321 hours remaining, 109.554688 MB of memory in use. ENERGY: 78160 446.4214 1321.9128 1903.6760 68.0583 -15.6391 -1132.6513 124.1985 0.0000 1698.3472 4414.3239 187.5872 2715.9766 4436.7723 188.5051 PRESSURE: 78200 0 0 0 0 0 0 0 0 0 GPRESSURE: 78200 0 0 0 0 0 0 0 0 0 PRESSAVG: 78200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78200 CPU: 313.9, 0.00395045/step Wall: 313.9, 0.00395045/step, 0.000438939 hours remaining, 109.554688 MB of memory in use. ENERGY: 78200 462.1896 1354.7976 1882.8280 71.3766 -16.3585 -1157.0021 119.0837 0.0000 1688.2096 4405.1246 186.4675 2716.9149 4428.1609 186.0105 PRESSURE: 78240 0 0 0 0 0 0 0 0 0 GPRESSURE: 78240 0 0 0 0 0 0 0 0 0 PRESSAVG: 78240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78240 CPU: 314.058, 0.00394843/step Wall: 314.058, 0.00394843/step, 0.000394843 hours remaining, 109.554688 MB of memory in use. ENERGY: 78240 460.7727 1337.2763 1900.9378 67.7592 -15.5810 -1173.5763 117.2321 0.0000 1688.9970 4383.8178 186.5544 2694.8208 4404.9975 185.8030 PRESSURE: 78280 0 0 0 0 0 0 0 0 0 GPRESSURE: 78280 0 0 0 0 0 0 0 0 0 PRESSAVG: 78280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78280 CPU: 314.216, 0.00394887/step Wall: 314.216, 0.00394887/step, 0.000351011 hours remaining, 109.554688 MB of memory in use. ENERGY: 78280 444.8361 1341.6534 1888.8163 71.8665 -16.4307 -1137.8256 115.1853 0.0000 1680.8537 4388.9551 185.6550 2708.1014 4410.7551 186.0042 PRESSURE: 78320 0 0 0 0 0 0 0 0 0 GPRESSURE: 78320 0 0 0 0 0 0 0 0 0 PRESSAVG: 78320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78320 CPU: 314.374, 0.00395187/step Wall: 314.374, 0.00395187/step, 0.000307368 hours remaining, 109.554688 MB of memory in use. ENERGY: 78320 472.8994 1362.3312 1866.2761 66.8196 -16.3565 -1159.1862 113.4009 0.0000 1685.8000 4391.9845 186.2013 2706.1845 4414.8072 186.2232 PRESSURE: 78360 0 0 0 0 0 0 0 0 0 GPRESSURE: 78360 0 0 0 0 0 0 0 0 0 PRESSAVG: 78360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78360 CPU: 314.532, 0.00395395/step Wall: 314.532, 0.00395395/step, 0.000263597 hours remaining, 109.554688 MB of memory in use. ENERGY: 78360 468.6467 1333.3624 1887.9751 65.1274 -15.7691 -1142.5969 119.9358 0.0000 1658.4588 4375.1402 183.1814 2716.6814 4395.0633 185.2072 PRESSURE: 78400 0 0 0 0 0 0 0 0 0 GPRESSURE: 78400 0 0 0 0 0 0 0 0 0 PRESSAVG: 78400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78400 0 0 0 0 0 0 0 0 0 TIMING: 78400 CPU: 314.691, 0.00398393/step Wall: 314.691, 0.00398393/step, 0.000221329 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78400 462.9433 1338.1425 1886.3344 75.5058 -15.9650 -1162.3504 116.8615 0.0000 1687.5623 4389.0345 186.3960 2701.4722 4409.9547 185.7578 PRESSURE: 78440 0 0 0 0 0 0 0 0 0 GPRESSURE: 78440 0 0 0 0 0 0 0 0 0 PRESSAVG: 78440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78440 0 0 0 0 0 0 0 0 0 TIMING: 78440 CPU: 314.849, 0.00395135/step Wall: 314.849, 0.00395135/step, 0.000175615 hours remaining, 109.554688 MB of memory in use. ENERGY: 78440 500.3797 1348.6888 1905.7920 63.8944 -15.7450 -1167.3634 115.2016 0.0000 1651.6133 4402.4613 182.4253 2750.8481 4422.9831 186.1225 PRESSURE: 78480 0 0 0 0 0 0 0 0 0 GPRESSURE: 78480 0 0 0 0 0 0 0 0 0 PRESSAVG: 78480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78480 0 0 0 0 0 0 0 0 0 TIMING: 78480 CPU: 315.007, 0.00394835/step Wall: 315.007, 0.00394835/step, 0.000131612 hours remaining, 109.554688 MB of memory in use. ENERGY: 78480 460.5301 1361.1654 1882.8109 67.6772 -16.2390 -1133.7709 107.4091 0.0000 1667.1848 4396.7677 184.1452 2729.5830 4415.5510 186.5250 PRESSURE: 78520 0 0 0 0 0 0 0 0 0 GPRESSURE: 78520 0 0 0 0 0 0 0 0 0 PRESSAVG: 78520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78520 0 0 0 0 0 0 0 0 0 TIMING: 78520 CPU: 315.165, 0.00394855/step Wall: 315.165, 0.00394855/step, 8.77455e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 78520 461.5161 1355.2286 1890.7265 66.5855 -16.2097 -1160.2427 113.6177 0.0000 1691.8009 4403.0228 186.8641 2711.2219 4424.4082 186.9878 PRESSURE: 78560 0 0 0 0 0 0 0 0 0 GPRESSURE: 78560 0 0 0 0 0 0 0 0 0 PRESSAVG: 78560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78560 0 0 0 0 0 0 0 0 0 TIMING: 78560 CPU: 315.323, 0.0039515/step Wall: 315.323, 0.0039515/step, 4.39056e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 78560 446.5957 1350.5850 1886.2778 66.5936 -15.9919 -1146.5715 118.5123 0.0000 1702.6728 4408.6738 188.0650 2706.0010 4429.7710 186.0009 PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 PRESSAVG: 78600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78600 0 0 0 0 0 0 0 0 0 TIMING: 78600 CPU: 315.481, 0.00394575/step Wall: 315.481, 0.00394575/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 78600 463.6711 1344.4249 1877.7234 65.3345 -16.3612 -1155.6898 112.8027 0.0000 1690.9066 4382.8123 186.7653 2691.9057 4403.4627 186.1863 TCL: Setting parameter langevintemp to 190 TCL: Running for 600 steps PRESSURE: 78600 0 0 0 0 0 0 0 0 0 GPRESSURE: 78600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 78600 463.6711 1344.4249 1877.7234 65.3345 -16.3612 -1155.6898 112.8027 0.0000 1690.8788 4382.7845 186.7623 2691.9057 4404.0901 186.7623 PRESSURE: 78640 0 0 0 0 0 0 0 0 0 GPRESSURE: 78640 0 0 0 0 0 0 0 0 0 PRESSAVG: 78640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78640 CPU: 315.646, 0.0039827/step Wall: 315.646, 0.0039827/step, 0.000619531 hours remaining, 109.554688 MB of memory in use. ENERGY: 78640 437.0787 1413.0478 1877.6662 64.1197 -15.8121 -1160.9802 118.6547 0.0000 1653.1134 4386.8881 182.5910 2733.7747 4409.1327 186.1034 PRESSURE: 78680 0 0 0 0 0 0 0 0 0 GPRESSURE: 78680 0 0 0 0 0 0 0 0 0 PRESSAVG: 78680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78680 CPU: 315.804, 0.0039506/step Wall: 315.804, 0.0039506/step, 0.000570642 hours remaining, 109.554688 MB of memory in use. ENERGY: 78680 481.3656 1327.8611 1874.3827 73.0937 -16.3967 -1144.8029 115.7433 0.0000 1674.8593 4386.1059 184.9929 2711.2467 4406.7087 185.6037 PRESSURE: 78720 0 0 0 0 0 0 0 0 0 GPRESSURE: 78720 0 0 0 0 0 0 0 0 0 PRESSAVG: 78720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78720 CPU: 315.962, 0.00394885/step Wall: 315.962, 0.00394885/step, 0.000526513 hours remaining, 109.554688 MB of memory in use. ENERGY: 78720 462.5406 1370.2396 1888.0175 65.2175 -16.5053 -1165.8194 111.2795 0.0000 1680.8138 4395.7837 185.6506 2714.9699 4414.7007 185.9908 PRESSURE: 78760 0 0 0 0 0 0 0 0 0 GPRESSURE: 78760 0 0 0 0 0 0 0 0 0 PRESSAVG: 78760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78760 CPU: 316.12, 0.0039497/step Wall: 316.12, 0.0039497/step, 0.000482741 hours remaining, 109.554688 MB of memory in use. ENERGY: 78760 472.0795 1336.6055 1882.0590 66.2164 -17.0856 -1151.1034 109.9742 0.0000 1696.1192 4394.8648 187.3411 2698.7455 4416.3836 186.4069 PRESSURE: 78800 0 0 0 0 0 0 0 0 0 GPRESSURE: 78800 0 0 0 0 0 0 0 0 0 PRESSAVG: 78800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78800 CPU: 316.278, 0.00395613/step Wall: 316.278, 0.00395613/step, 0.00043957 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 78800 454.2157 1348.0502 1885.8964 70.9593 -16.9501 -1151.9611 118.4629 0.0000 1680.6397 4389.3131 185.6313 2708.6734 4408.7851 186.4559 PRESSURE: 78840 0 0 0 0 0 0 0 0 0 GPRESSURE: 78840 0 0 0 0 0 0 0 0 0 PRESSAVG: 78840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78840 CPU: 316.436, 0.00395335/step Wall: 316.436, 0.00395335/step, 0.000395335 hours remaining, 109.554688 MB of memory in use. ENERGY: 78840 431.8437 1340.1490 1869.0231 65.7431 -16.7074 -1126.6665 119.1958 0.0000 1718.2313 4400.8120 189.7834 2682.5808 4424.4381 186.6875 PRESSURE: 78880 0 0 0 0 0 0 0 0 0 GPRESSURE: 78880 0 0 0 0 0 0 0 0 0 PRESSAVG: 78880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78880 CPU: 316.596, 0.00398858/step Wall: 316.596, 0.00398858/step, 0.00035454 hours remaining, 109.554688 MB of memory in use. ENERGY: 78880 456.1429 1361.1590 1884.4183 66.1006 -16.5457 -1156.9664 117.9963 0.0000 1700.6951 4413.0000 187.8465 2712.3049 4432.7645 186.3853 PRESSURE: 78920 0 0 0 0 0 0 0 0 0 GPRESSURE: 78920 0 0 0 0 0 0 0 0 0 PRESSAVG: 78920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78920 CPU: 316.754, 0.00395527/step Wall: 316.754, 0.00395527/step, 0.000307632 hours remaining, 109.554688 MB of memory in use. ENERGY: 78920 446.4960 1358.1710 1886.9108 70.2489 -16.7075 -1142.9459 118.7225 0.0000 1695.2058 4416.1015 187.2402 2720.8958 4437.2784 187.0877 PRESSURE: 78960 0 0 0 0 0 0 0 0 0 GPRESSURE: 78960 0 0 0 0 0 0 0 0 0 PRESSAVG: 78960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 78960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 78960 CPU: 316.912, 0.00394955/step Wall: 316.912, 0.00394955/step, 0.000263303 hours remaining, 109.554688 MB of memory in use. ENERGY: 78960 471.5540 1333.3482 1890.5644 63.7902 -17.0485 -1141.8176 122.3985 0.0000 1680.1516 4402.9408 185.5774 2722.7891 4423.0653 187.1018 PRESSURE: 79000 0 0 0 0 0 0 0 0 0 GPRESSURE: 79000 0 0 0 0 0 0 0 0 0 PRESSAVG: 79000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79000 0 0 0 0 0 0 0 0 0 TIMING: 79000 CPU: 317.07, 0.00395353/step Wall: 317.07, 0.00395353/step, 0.00021964 hours remaining, 109.554688 MB of memory in use. ENERGY: 79000 454.6039 1372.8097 1888.1333 64.6625 -17.0286 -1170.8255 125.6289 0.0000 1700.3219 4418.3060 187.8053 2717.9841 4439.8366 186.6625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 79000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 79000 WRITING COORDINATES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 79000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 79040 0 0 0 0 0 0 0 0 0 GPRESSURE: 79040 0 0 0 0 0 0 0 0 0 PRESSAVG: 79040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79040 0 0 0 0 0 0 0 0 0 TIMING: 79040 CPU: 317.27, 0.00498075/step Wall: 317.27, 0.00498075/step, 0.000221367 hours remaining, 109.554688 MB of memory in use. ENERGY: 79040 451.4679 1359.2049 1879.2397 64.2925 -17.2462 -1135.5014 124.1074 0.0000 1697.9282 4423.4930 187.5409 2725.5648 4445.8006 187.3470 PRESSURE: 79080 0 0 0 0 0 0 0 0 0 GPRESSURE: 79080 0 0 0 0 0 0 0 0 0 PRESSAVG: 79080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79080 0 0 0 0 0 0 0 0 0 TIMING: 79080 CPU: 317.428, 0.00395075/step Wall: 317.428, 0.00395075/step, 0.000131692 hours remaining, 109.554688 MB of memory in use. ENERGY: 79080 455.8862 1405.5475 1874.4438 68.2627 -17.8803 -1146.5321 113.5601 0.0000 1688.1295 4441.4173 186.4586 2753.2879 4460.4957 187.9890 PRESSURE: 79120 0 0 0 0 0 0 0 0 0 GPRESSURE: 79120 0 0 0 0 0 0 0 0 0 PRESSAVG: 79120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79120 0 0 0 0 0 0 0 0 0 TIMING: 79120 CPU: 317.586, 0.00396865/step Wall: 317.586, 0.00396865/step, 8.81922e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 79120 441.4151 1391.2003 1880.9229 71.3009 -16.8175 -1158.5322 113.9558 0.0000 1722.7201 4446.1652 190.2792 2723.4452 4466.9810 190.4371 PRESSURE: 79160 0 0 0 0 0 0 0 0 0 GPRESSURE: 79160 0 0 0 0 0 0 0 0 0 PRESSAVG: 79160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79160 0 0 0 0 0 0 0 0 0 TIMING: 79160 CPU: 317.745, 0.00397255/step Wall: 317.745, 0.00397255/step, 4.41394e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 79160 459.1334 1361.4490 1901.5959 73.0367 -16.9207 -1159.4495 121.9596 0.0000 1697.6612 4438.4655 187.5114 2740.8043 4460.9398 189.2062 PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 PRESSAVG: 79200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79200 0 0 0 0 0 0 0 0 0 TIMING: 79200 CPU: 317.903, 0.0039477/step Wall: 317.903, 0.0039477/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79200 434.1956 1347.0233 1882.9013 71.0577 -16.3548 -1149.3516 117.2382 0.0000 1731.7403 4418.4501 191.2755 2686.7098 4440.6531 187.3493 TCL: Setting parameter langevintemp to 191 TCL: Running for 600 steps PRESSURE: 79200 0 0 0 0 0 0 0 0 0 GPRESSURE: 79200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79200 434.1956 1347.0233 1882.9013 71.0577 -16.3548 -1149.3516 117.2382 0.0000 1731.7129 4418.4227 191.2725 2686.7098 4439.7290 191.2725 PRESSURE: 79240 0 0 0 0 0 0 0 0 0 GPRESSURE: 79240 0 0 0 0 0 0 0 0 0 PRESSAVG: 79240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79240 CPU: 318.067, 0.00395008/step Wall: 318.067, 0.00395008/step, 0.000614456 hours remaining, 109.554688 MB of memory in use. ENERGY: 79240 447.9891 1371.8102 1888.9343 72.8709 -16.9248 -1148.7397 123.5768 0.0000 1682.3109 4421.8278 185.8159 2739.5169 4441.7858 187.7107 PRESSURE: 79280 0 0 0 0 0 0 0 0 0 GPRESSURE: 79280 0 0 0 0 0 0 0 0 0 PRESSAVG: 79280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79280 CPU: 318.225, 0.00394802/step Wall: 318.225, 0.00394802/step, 0.00057027 hours remaining, 109.554688 MB of memory in use. ENERGY: 79280 456.3020 1387.3526 1869.2645 71.4636 -16.8474 -1179.4117 124.6091 0.0000 1715.2619 4427.9946 189.4555 2712.7327 4449.1563 187.9065 PRESSURE: 79320 0 0 0 0 0 0 0 0 0 GPRESSURE: 79320 0 0 0 0 0 0 0 0 0 PRESSAVG: 79320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79320 CPU: 318.383, 0.00395913/step Wall: 318.383, 0.00395913/step, 0.000527883 hours remaining, 109.554688 MB of memory in use. ENERGY: 79320 455.6191 1353.4798 1890.4471 63.7963 -16.4020 -1145.7260 125.5342 0.0000 1700.6681 4427.4167 187.8435 2726.7486 4447.7165 188.0298 PRESSURE: 79360 0 0 0 0 0 0 0 0 0 GPRESSURE: 79360 0 0 0 0 0 0 0 0 0 PRESSAVG: 79360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79360 CPU: 318.541, 0.00395992/step Wall: 318.541, 0.00395992/step, 0.000483991 hours remaining, 109.554688 MB of memory in use. ENERGY: 79360 472.0391 1376.8948 1887.3504 61.9849 -16.4971 -1164.6633 128.9731 0.0000 1703.0585 4449.1404 188.1076 2746.0819 4470.6678 189.3335 PRESSURE: 79400 0 0 0 0 0 0 0 0 0 GPRESSURE: 79400 0 0 0 0 0 0 0 0 0 PRESSAVG: 79400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79400 CPU: 318.701, 0.003984/step Wall: 318.701, 0.00398398/step, 0.000442664 hours remaining, 109.554688 MB of memory in use. ENERGY: 79400 434.5531 1369.2803 1896.9174 66.1666 -15.8430 -1138.8427 122.0752 0.0000 1720.8317 4455.1386 190.0707 2734.3069 4474.2320 190.2124 PRESSURE: 79440 0 0 0 0 0 0 0 0 0 GPRESSURE: 79440 0 0 0 0 0 0 0 0 0 PRESSAVG: 79440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79440 CPU: 318.859, 0.00394887/step Wall: 318.859, 0.0039489/step, 0.00039489 hours remaining, 109.554688 MB of memory in use. ENERGY: 79440 455.9778 1377.2457 1908.2064 71.3879 -15.8062 -1157.3817 124.7569 0.0000 1701.8079 4466.1946 187.9694 2764.3867 4485.6310 189.4723 PRESSURE: 79480 0 0 0 0 0 0 0 0 0 GPRESSURE: 79480 0 0 0 0 0 0 0 0 0 PRESSAVG: 79480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79480 CPU: 319.017, 0.00395142/step Wall: 319.017, 0.00395142/step, 0.000351238 hours remaining, 109.554688 MB of memory in use. ENERGY: 79480 447.5302 1377.4769 1896.4153 72.1894 -16.0433 -1136.3887 110.3144 0.0000 1720.8958 4472.3900 190.0777 2751.4942 4492.4851 190.7625 PRESSURE: 79520 0 0 0 0 0 0 0 0 0 GPRESSURE: 79520 0 0 0 0 0 0 0 0 0 PRESSAVG: 79520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79520 CPU: 319.175, 0.00395073/step Wall: 319.175, 0.00395073/step, 0.000307279 hours remaining, 109.554688 MB of memory in use. ENERGY: 79520 445.6390 1342.4220 1918.6352 72.6829 -15.6375 -1123.5294 114.9783 0.0000 1712.4225 4467.6130 189.1418 2755.1905 4488.0659 189.9382 PRESSURE: 79560 0 0 0 0 0 0 0 0 0 GPRESSURE: 79560 0 0 0 0 0 0 0 0 0 PRESSAVG: 79560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79560 CPU: 319.333, 0.0039518/step Wall: 319.333, 0.0039518/step, 0.000263453 hours remaining, 109.554688 MB of memory in use. ENERGY: 79560 462.1091 1347.3345 1909.4291 71.4387 -16.6737 -1147.8065 113.3751 0.0000 1738.6059 4477.8122 192.0339 2739.2063 4499.0978 190.1131 PRESSURE: 79600 0 0 0 0 0 0 0 0 0 GPRESSURE: 79600 0 0 0 0 0 0 0 0 0 PRESSAVG: 79600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79600 0 0 0 0 0 0 0 0 0 TIMING: 79600 CPU: 319.491, 0.003951/step Wall: 319.491, 0.003951/step, 0.0002195 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 79600 467.5720 1331.3420 1903.0554 66.0221 -15.7981 -1140.1390 124.1907 0.0000 1723.8484 4460.0936 190.4039 2736.2452 4481.1434 190.1066 PRESSURE: 79640 0 0 0 0 0 0 0 0 0 GPRESSURE: 79640 0 0 0 0 0 0 0 0 0 PRESSAVG: 79640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79640 0 0 0 0 0 0 0 0 0 TIMING: 79640 CPU: 319.65, 0.00398203/step Wall: 319.65, 0.00398203/step, 0.000176979 hours remaining, 109.554688 MB of memory in use. ENERGY: 79640 461.3913 1375.0707 1892.4496 69.7924 -16.1440 -1167.7423 124.7042 0.0000 1747.9862 4487.5081 193.0699 2739.5219 4509.1656 189.0123 PRESSURE: 79680 0 0 0 0 0 0 0 0 0 GPRESSURE: 79680 0 0 0 0 0 0 0 0 0 PRESSAVG: 79680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79680 0 0 0 0 0 0 0 0 0 TIMING: 79680 CPU: 319.808, 0.00395254/step Wall: 319.808, 0.00395254/step, 0.000131751 hours remaining, 109.554688 MB of memory in use. ENERGY: 79680 465.4999 1393.9782 1882.4507 69.8395 -15.9861 -1163.7115 121.5718 0.0000 1729.2595 4482.9021 191.0015 2753.6426 4504.0565 191.5608 PRESSURE: 79720 0 0 0 0 0 0 0 0 0 GPRESSURE: 79720 0 0 0 0 0 0 0 0 0 PRESSAVG: 79720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79720 0 0 0 0 0 0 0 0 0 TIMING: 79720 CPU: 319.966, 0.00395257/step Wall: 319.966, 0.00395257/step, 8.7835e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 79720 457.8774 1375.8561 1905.3941 73.9857 -15.8889 -1149.5361 114.3193 0.0000 1730.2562 4492.2639 191.1116 2762.0077 4512.5940 190.6789 PRESSURE: 79760 0 0 0 0 0 0 0 0 0 GPRESSURE: 79760 0 0 0 0 0 0 0 0 0 PRESSAVG: 79760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79760 0 0 0 0 0 0 0 0 0 TIMING: 79760 CPU: 320.125, 0.00395073/step Wall: 320.125, 0.00395073/step, 4.3897e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 79760 441.1671 1422.7973 1887.7748 75.7643 -16.1085 -1150.1225 112.3127 0.0000 1731.0625 4504.6477 191.2007 2773.5851 4525.4613 192.0792 PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 PRESSAVG: 79800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79800 0 0 0 0 0 0 0 0 0 TIMING: 79800 CPU: 320.282, 0.00394713/step Wall: 320.282, 0.00394713/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 79800 460.1709 1393.2930 1879.4109 68.2645 -16.9779 -1140.1443 118.2963 0.0000 1734.2581 4496.5715 191.5536 2762.3134 4518.1742 192.7897 TCL: Setting parameter langevintemp to 192 TCL: Running for 600 steps PRESSURE: 79800 0 0 0 0 0 0 0 0 0 GPRESSURE: 79800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 79800 460.1709 1393.2930 1879.4109 68.2645 -16.9779 -1140.1443 118.2963 0.0000 1734.2321 4496.5455 191.5508 2762.3134 4518.5025 191.5508 PRESSURE: 79840 0 0 0 0 0 0 0 0 0 GPRESSURE: 79840 0 0 0 0 0 0 0 0 0 PRESSAVG: 79840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79840 CPU: 320.446, 0.00395095/step Wall: 320.446, 0.00395095/step, 0.000614592 hours remaining, 109.554688 MB of memory in use. ENERGY: 79840 475.0802 1389.5470 1884.2312 68.4019 -17.4521 -1145.2635 116.1216 0.0000 1733.9509 4504.6171 191.5197 2770.6662 4525.0300 191.3334 PRESSURE: 79880 0 0 0 0 0 0 0 0 0 GPRESSURE: 79880 0 0 0 0 0 0 0 0 0 PRESSAVG: 79880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79880 CPU: 320.606, 0.00398548/step Wall: 320.606, 0.00398548/step, 0.00057568 hours remaining, 109.554688 MB of memory in use. ENERGY: 79880 458.1308 1381.1170 1902.8037 69.1910 -17.2491 -1163.9416 118.6345 0.0000 1739.0620 4487.7483 192.0842 2748.6862 4509.2527 193.0483 PRESSURE: 79920 0 0 0 0 0 0 0 0 0 GPRESSURE: 79920 0 0 0 0 0 0 0 0 0 PRESSAVG: 79920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79920 CPU: 320.764, 0.0039506/step Wall: 320.764, 0.0039506/step, 0.000526747 hours remaining, 109.554688 MB of memory in use. ENERGY: 79920 452.6386 1352.1652 1892.6365 63.8201 -15.8985 -1137.7336 132.5823 0.0000 1764.5092 4504.7197 194.8950 2740.2105 4525.7549 191.8006 PRESSURE: 79960 0 0 0 0 0 0 0 0 0 GPRESSURE: 79960 0 0 0 0 0 0 0 0 0 PRESSAVG: 79960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 79960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 79960 CPU: 320.922, 0.00395185/step Wall: 320.922, 0.00395185/step, 0.000483004 hours remaining, 109.554688 MB of memory in use. ENERGY: 79960 458.3565 1387.7127 1901.8340 71.2048 -16.1782 -1147.8356 130.6139 0.0000 1724.3252 4510.0334 190.4565 2785.7082 4530.7712 191.1924 PRESSURE: 80000 0 0 0 0 0 0 0 0 0 GPRESSURE: 80000 0 0 0 0 0 0 0 0 0 PRESSAVG: 80000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80000 CPU: 321.08, 0.00395592/step Wall: 321.08, 0.00395592/step, 0.000439547 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80000 455.9153 1404.2967 1873.4253 70.0202 -17.0302 -1130.8742 119.5634 0.0000 1733.4597 4508.7761 191.4655 2775.3164 4529.4480 193.2956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 80040 0 0 0 0 0 0 0 0 0 GPRESSURE: 80040 0 0 0 0 0 0 0 0 0 PRESSAVG: 80040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80040 CPU: 321.28, 0.00499408/step Wall: 321.28, 0.00499408/step, 0.000499408 hours remaining, 109.554688 MB of memory in use. ENERGY: 80040 450.1909 1375.8730 1894.9547 71.6560 -16.3732 -1151.2727 125.3437 0.0000 1762.2902 4512.6626 194.6499 2750.3724 4535.5957 192.5475 PRESSURE: 80080 0 0 0 0 0 0 0 0 0 GPRESSURE: 80080 0 0 0 0 0 0 0 0 0 PRESSAVG: 80080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80080 CPU: 321.438, 0.00395025/step Wall: 321.438, 0.00395025/step, 0.000351133 hours remaining, 109.554688 MB of memory in use. ENERGY: 80080 480.2818 1388.8915 1904.3965 67.2236 -16.4421 -1162.8455 116.7689 0.0000 1748.2360 4526.5107 193.0975 2778.2747 4547.5512 191.9923 PRESSURE: 80120 0 0 0 0 0 0 0 0 0 GPRESSURE: 80120 0 0 0 0 0 0 0 0 0 PRESSAVG: 80120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80120 CPU: 321.597, 0.00397568/step Wall: 321.597, 0.00397568/step, 0.000309219 hours remaining, 109.554688 MB of memory in use. ENERGY: 80120 465.0064 1375.2777 1880.2763 66.0427 -16.7949 -1109.7193 107.8764 0.0000 1755.9111 4523.8763 193.9453 2767.9652 4547.4155 194.0976 PRESSURE: 80160 0 0 0 0 0 0 0 0 0 GPRESSURE: 80160 0 0 0 0 0 0 0 0 0 PRESSAVG: 80160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80160 CPU: 321.755, 0.00396118/step Wall: 321.755, 0.00396118/step, 0.000264078 hours remaining, 109.554688 MB of memory in use. ENERGY: 80160 488.4966 1363.6200 1881.3574 79.2788 -16.0563 -1136.7066 111.4239 0.0000 1771.1591 4542.5730 195.6295 2771.4139 4562.8099 194.1055 LDB: ============= START OF LOAD BALANCING ============== 324.179 LDB: ============== END OF LOAD BALANCING =============== 324.179 LDB: =============== DONE WITH MIGRATION ================ 324.179 PRESSURE: 80200 0 0 0 0 0 0 0 0 0 GPRESSURE: 80200 0 0 0 0 0 0 0 0 0 PRESSAVG: 80200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80200 0 0 0 0 0 0 0 0 0 TIMING: 80200 CPU: 321.914, 0.00396022/step Wall: 321.914, 0.00396022/step, 0.000220012 hours remaining, 109.554688 MB of memory in use. ENERGY: 80200 464.6661 1367.8764 1897.8251 68.9360 -15.9693 -1135.9983 116.5280 0.0000 1777.1191 4540.9831 196.2878 2763.8640 4563.5218 195.1364 PRESSURE: 80240 0 0 0 0 0 0 0 0 0 GPRESSURE: 80240 0 0 0 0 0 0 0 0 0 PRESSAVG: 80240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80240 0 0 0 0 0 0 0 0 0 TIMING: 80240 CPU: 322.072, 0.00396065/step Wall: 322.072, 0.00396063/step, 0.000176028 hours remaining, 109.554688 MB of memory in use. ENERGY: 80240 475.6582 1394.1607 1901.2908 74.3799 -16.1330 -1150.7414 127.0416 0.0000 1729.7451 4535.4018 191.0552 2805.6567 4556.7371 194.2086 LDB: ============= START OF LOAD BALANCING ============== 324.575 LDB: ============== END OF LOAD BALANCING =============== 324.575 LDB: =============== DONE WITH MIGRATION ================ 324.575 PRESSURE: 80280 0 0 0 0 0 0 0 0 0 GPRESSURE: 80280 0 0 0 0 0 0 0 0 0 PRESSAVG: 80280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80280 0 0 0 0 0 0 0 0 0 TIMING: 80280 CPU: 322.23, 0.00395745/step Wall: 322.23, 0.00395747/step, 0.000131916 hours remaining, 109.554688 MB of memory in use. ENERGY: 80280 445.2835 1387.5218 1889.7517 61.9561 -16.5000 -1120.7276 125.2398 0.0000 1754.0839 4526.6092 193.7435 2772.5253 4548.9736 192.6770 PRESSURE: 80320 0 0 0 0 0 0 0 0 0 GPRESSURE: 80320 0 0 0 0 0 0 0 0 0 PRESSAVG: 80320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80320 0 0 0 0 0 0 0 0 0 TIMING: 80320 CPU: 322.388, 0.0039516/step Wall: 322.388, 0.00395157/step, 8.78127e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 80320 469.2753 1396.4940 1892.9425 69.6823 -14.9697 -1157.3567 127.4718 0.0000 1748.2776 4531.8170 193.1021 2783.5394 4553.6044 193.4616 PRESSURE: 80360 0 0 0 0 0 0 0 0 0 GPRESSURE: 80360 0 0 0 0 0 0 0 0 0 PRESSAVG: 80360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80360 0 0 0 0 0 0 0 0 0 TIMING: 80360 CPU: 322.546, 0.00395448/step Wall: 322.546, 0.0039545/step, 4.39389e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 80360 465.7616 1350.7745 1909.1316 76.8702 -14.5303 -1124.5658 127.4516 0.0000 1726.2441 4517.1376 190.6685 2790.8935 4538.4733 192.5357 PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 PRESSAVG: 80400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80400 0 0 0 0 0 0 0 0 0 TIMING: 80400 CPU: 322.706, 0.0039761/step Wall: 322.706, 0.0039761/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80400 453.3060 1413.3648 1901.3394 70.5200 -16.0342 -1150.4330 115.2342 0.0000 1731.6316 4518.9288 191.2635 2787.2972 4539.3084 192.9982 TCL: Setting parameter langevintemp to 193 TCL: Running for 600 steps PRESSURE: 80400 0 0 0 0 0 0 0 0 0 GPRESSURE: 80400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80400 453.3060 1413.3648 1901.3394 70.5200 -16.0342 -1150.4330 115.2342 0.0000 1731.6075 4518.9048 191.2609 2787.2972 4540.0702 191.2609 PRESSURE: 80440 0 0 0 0 0 0 0 0 0 GPRESSURE: 80440 0 0 0 0 0 0 0 0 0 PRESSAVG: 80440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80440 CPU: 322.869, 0.0039489/step Wall: 322.869, 0.0039489/step, 0.000614273 hours remaining, 109.554688 MB of memory in use. ENERGY: 80440 468.2696 1353.4795 1923.4249 76.9276 -15.7164 -1150.6911 118.2225 0.0000 1751.1095 4525.0261 193.4149 2773.9166 4545.6513 192.7592 PRESSURE: 80480 0 0 0 0 0 0 0 0 0 GPRESSURE: 80480 0 0 0 0 0 0 0 0 0 PRESSAVG: 80480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80480 CPU: 323.027, 0.003948/step Wall: 323.027, 0.003948/step, 0.000570267 hours remaining, 109.554688 MB of memory in use. ENERGY: 80480 452.6356 1360.1445 1920.0239 76.3268 -15.5022 -1160.0265 115.4575 0.0000 1785.1230 4534.1826 197.1718 2749.0595 4555.6072 193.3677 PRESSURE: 80520 0 0 0 0 0 0 0 0 0 GPRESSURE: 80520 0 0 0 0 0 0 0 0 0 PRESSAVG: 80520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80520 CPU: 323.185, 0.0039548/step Wall: 323.185, 0.0039548/step, 0.000527306 hours remaining, 109.554688 MB of memory in use. ENERGY: 80520 455.9150 1372.5592 1911.2912 72.1559 -15.8113 -1114.0903 116.4040 0.0000 1741.6098 4540.0335 192.3657 2798.4237 4563.0207 194.6851 PRESSURE: 80560 0 0 0 0 0 0 0 0 0 GPRESSURE: 80560 0 0 0 0 0 0 0 0 0 PRESSAVG: 80560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80560 CPU: 323.343, 0.00394883/step Wall: 323.343, 0.00394883/step, 0.000482634 hours remaining, 109.554688 MB of memory in use. ENERGY: 80560 459.7417 1395.1165 1888.7645 63.9193 -16.1064 -1128.3731 117.9202 0.0000 1741.0120 4521.9947 192.2996 2780.9827 4543.2638 191.7934 PRESSURE: 80600 0 0 0 0 0 0 0 0 0 GPRESSURE: 80600 0 0 0 0 0 0 0 0 0 PRESSAVG: 80600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80600 CPU: 323.501, 0.00395098/step Wall: 323.501, 0.00395098/step, 0.000438997 hours remaining, 109.554688 MB of memory in use. ENERGY: 80600 461.6004 1374.6642 1892.7028 66.2171 -14.9531 -1128.1725 120.6273 0.0000 1748.4534 4521.1396 193.1216 2772.6861 4542.0573 193.4818 PRESSURE: 80640 0 0 0 0 0 0 0 0 0 GPRESSURE: 80640 0 0 0 0 0 0 0 0 0 PRESSAVG: 80640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80640 CPU: 323.661, 0.00398175/step Wall: 323.661, 0.00398175/step, 0.000398175 hours remaining, 109.554688 MB of memory in use. ENERGY: 80640 453.1027 1337.6199 1907.1078 71.2263 -15.2358 -1138.1025 119.8962 0.0000 1781.6342 4517.2489 196.7865 2735.6146 4539.3053 192.5655 PRESSURE: 80680 0 0 0 0 0 0 0 0 0 GPRESSURE: 80680 0 0 0 0 0 0 0 0 0 PRESSAVG: 80680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80680 CPU: 323.819, 0.00395182/step Wall: 323.819, 0.00395182/step, 0.000351273 hours remaining, 109.554688 MB of memory in use. ENERGY: 80680 475.7784 1379.3830 1911.5191 78.8612 -16.7593 -1161.7110 116.9681 0.0000 1741.8586 4525.8980 192.3931 2784.0394 4546.9698 193.0058 PRESSURE: 80720 0 0 0 0 0 0 0 0 0 GPRESSURE: 80720 0 0 0 0 0 0 0 0 0 PRESSAVG: 80720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80720 CPU: 323.977, 0.00395035/step Wall: 323.977, 0.00395035/step, 0.000307249 hours remaining, 109.554688 MB of memory in use. ENERGY: 80720 476.2872 1362.4115 1898.3642 74.2869 -15.9625 -1137.2768 121.7453 0.0000 1741.0628 4520.9186 192.3052 2779.8558 4540.7994 193.9737 PRESSURE: 80760 0 0 0 0 0 0 0 0 0 GPRESSURE: 80760 0 0 0 0 0 0 0 0 0 PRESSAVG: 80760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 80760 CPU: 324.135, 0.00395068/step Wall: 324.135, 0.00395068/step, 0.000263379 hours remaining, 109.554688 MB of memory in use. ENERGY: 80760 481.9910 1401.5082 1892.3870 66.0018 -16.2646 -1159.8067 131.7283 0.0000 1724.3190 4521.8639 190.4558 2797.5449 4542.0000 192.2372 PRESSURE: 80800 0 0 0 0 0 0 0 0 0 GPRESSURE: 80800 0 0 0 0 0 0 0 0 0 PRESSAVG: 80800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80800 0 0 0 0 0 0 0 0 0 TIMING: 80800 CPU: 324.293, 0.00395178/step Wall: 324.293, 0.00395178/step, 0.000219543 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80800 475.1277 1353.4631 1910.2618 70.8065 -16.8284 -1145.9928 121.7332 0.0000 1746.9086 4515.4797 192.9509 2768.5711 4537.9565 193.4645 PRESSURE: 80840 0 0 0 0 0 0 0 0 0 GPRESSURE: 80840 0 0 0 0 0 0 0 0 0 PRESSAVG: 80840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80840 0 0 0 0 0 0 0 0 0 TIMING: 80840 CPU: 324.451, 0.00395232/step Wall: 324.451, 0.00395232/step, 0.000175659 hours remaining, 109.554688 MB of memory in use. ENERGY: 80840 495.8206 1332.8621 1914.0813 68.5841 -16.8187 -1144.6266 116.2662 0.0000 1752.0440 4518.2131 193.5181 2766.1690 4540.4802 192.0495 PRESSURE: 80880 0 0 0 0 0 0 0 0 0 GPRESSURE: 80880 0 0 0 0 0 0 0 0 0 PRESSAVG: 80880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80880 0 0 0 0 0 0 0 0 0 TIMING: 80880 CPU: 324.61, 0.00398442/step Wall: 324.61, 0.00398442/step, 0.000132814 hours remaining, 109.554688 MB of memory in use. ENERGY: 80880 464.4664 1366.9372 1915.7113 66.1482 -15.9950 -1141.9632 121.6800 0.0000 1743.5683 4520.5532 192.5820 2776.9849 4540.9464 192.9090 PRESSURE: 80920 0 0 0 0 0 0 0 0 0 GPRESSURE: 80920 0 0 0 0 0 0 0 0 0 PRESSAVG: 80920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80920 0 0 0 0 0 0 0 0 0 TIMING: 80920 CPU: 324.768, 0.0039474/step Wall: 324.768, 0.0039474/step, 8.772e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 80920 462.5856 1371.5473 1909.0690 68.7332 -15.5930 -1163.4061 128.4021 0.0000 1749.7141 4511.0522 193.2608 2761.3381 4533.4949 190.6993 PRESSURE: 80960 0 0 0 0 0 0 0 0 0 GPRESSURE: 80960 0 0 0 0 0 0 0 0 0 PRESSAVG: 80960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 80960 0 0 0 0 0 0 0 0 0 TIMING: 80960 CPU: 324.926, 0.00395362/step Wall: 324.926, 0.00395362/step, 4.39292e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 80960 450.6731 1366.3195 1907.1463 66.2479 -16.7490 -1128.6501 116.6912 0.0000 1745.8337 4507.5127 192.8322 2761.6790 4529.5552 192.2274 PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 PRESSAVG: 81000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81000 0 0 0 0 0 0 0 0 0 TIMING: 81000 CPU: 325.084, 0.00394937/step Wall: 325.084, 0.00394937/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 81000 482.7477 1386.7029 1900.7704 71.3378 -16.1570 -1168.2826 110.5268 0.0000 1738.3668 4506.0127 192.0075 2767.6459 4527.6744 191.7918 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 81000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 81000 WRITING COORDINATES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 81000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 194 TCL: Running for 600 steps PRESSURE: 81000 0 0 0 0 0 0 0 0 0 GPRESSURE: 81000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 81000 482.7477 1386.7029 1900.7704 71.3378 -16.1570 -1168.2826 110.5268 0.0000 1738.3401 4505.9860 192.0045 2767.6459 4526.4009 192.0045 PRESSURE: 81040 0 0 0 0 0 0 0 0 0 GPRESSURE: 81040 0 0 0 0 0 0 0 0 0 PRESSAVG: 81040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81040 CPU: 325.287, 0.0039573/step Wall: 325.287, 0.0039573/step, 0.00061558 hours remaining, 109.554688 MB of memory in use. ENERGY: 81040 466.9230 1323.9783 1906.8911 69.7993 -16.2712 -1118.7970 114.6367 0.0000 1744.0534 4491.2137 192.6356 2747.1602 4513.1890 192.0593 PRESSURE: 81080 0 0 0 0 0 0 0 0 0 GPRESSURE: 81080 0 0 0 0 0 0 0 0 0 PRESSAVG: 81080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81080 CPU: 325.445, 0.0039543/step Wall: 325.445, 0.0039543/step, 0.000571176 hours remaining, 109.554688 MB of memory in use. ENERGY: 81080 449.9527 1370.9453 1907.3278 80.7045 -16.6802 -1161.4104 113.1784 0.0000 1743.5220 4487.5401 192.5769 2744.0180 4508.8231 190.2619 PRESSURE: 81120 0 0 0 0 0 0 0 0 0 GPRESSURE: 81120 0 0 0 0 0 0 0 0 0 PRESSAVG: 81120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81120 CPU: 325.604, 0.00397255/step Wall: 325.604, 0.00397255/step, 0.000529674 hours remaining, 109.554688 MB of memory in use. ENERGY: 81120 458.0579 1332.8169 1903.3890 69.9241 -15.8365 -1107.2415 116.3722 0.0000 1749.7004 4507.1825 193.2593 2757.4821 4528.7290 191.3123 PRESSURE: 81160 0 0 0 0 0 0 0 0 0 GPRESSURE: 81160 0 0 0 0 0 0 0 0 0 PRESSAVG: 81160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81160 CPU: 325.762, 0.0039625/step Wall: 325.762, 0.0039625/step, 0.000484305 hours remaining, 109.554688 MB of memory in use. ENERGY: 81160 461.9458 1370.4795 1892.9721 79.3924 -17.3422 -1131.2387 120.1407 0.0000 1717.7614 4494.1111 189.7315 2776.3497 4515.1134 191.8614 PRESSURE: 81200 0 0 0 0 0 0 0 0 0 GPRESSURE: 81200 0 0 0 0 0 0 0 0 0 PRESSAVG: 81200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81200 CPU: 325.92, 0.00395228/step Wall: 325.92, 0.00395225/step, 0.000439139 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81200 454.9865 1367.6752 1906.4746 67.1074 -17.1355 -1151.2058 125.0261 0.0000 1742.8333 4495.7617 192.5008 2752.9284 4516.2643 191.4937 PRESSURE: 81240 0 0 0 0 0 0 0 0 0 GPRESSURE: 81240 0 0 0 0 0 0 0 0 0 PRESSAVG: 81240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81240 CPU: 326.078, 0.00395302/step Wall: 326.078, 0.00395305/step, 0.000395305 hours remaining, 109.554688 MB of memory in use. ENERGY: 81240 474.3355 1385.3342 1900.8163 69.0718 -16.8009 -1159.1576 120.0764 0.0000 1725.0083 4498.6841 190.5320 2773.6758 4518.6688 190.3303 PRESSURE: 81280 0 0 0 0 0 0 0 0 0 GPRESSURE: 81280 0 0 0 0 0 0 0 0 0 PRESSAVG: 81280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81280 CPU: 326.237, 0.00395203/step Wall: 326.237, 0.00395203/step, 0.000351291 hours remaining, 109.554688 MB of memory in use. ENERGY: 81280 495.6103 1331.8569 1913.5781 79.2398 -16.2067 -1158.1989 113.3555 0.0000 1739.3346 4498.5697 192.1144 2759.2351 4520.1092 191.6836 PRESSURE: 81320 0 0 0 0 0 0 0 0 0 GPRESSURE: 81320 0 0 0 0 0 0 0 0 0 PRESSAVG: 81320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81320 CPU: 326.395, 0.00395002/step Wall: 326.395, 0.00395002/step, 0.000307224 hours remaining, 109.554688 MB of memory in use. ENERGY: 81320 476.9360 1360.2462 1901.3262 70.4466 -15.1037 -1132.2830 122.0169 0.0000 1726.1722 4509.7573 190.6605 2783.5851 4531.8999 192.3446 PRESSURE: 81360 0 0 0 0 0 0 0 0 0 GPRESSURE: 81360 0 0 0 0 0 0 0 0 0 PRESSAVG: 81360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81360 CPU: 326.553, 0.0039545/step Wall: 326.553, 0.0039545/step, 0.000263633 hours remaining, 109.554688 MB of memory in use. ENERGY: 81360 471.8919 1422.7595 1895.9342 72.7649 -17.3581 -1178.1919 116.9627 0.0000 1723.2318 4507.9949 190.3358 2784.7631 4529.6643 192.7329 PRESSURE: 81400 0 0 0 0 0 0 0 0 0 GPRESSURE: 81400 0 0 0 0 0 0 0 0 0 PRESSAVG: 81400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81400 0 0 0 0 0 0 0 0 0 TIMING: 81400 CPU: 326.712, 0.0039821/step Wall: 326.712, 0.0039821/step, 0.000221228 hours remaining, 109.554688 MB of memory in use. ENERGY: 81400 456.2645 1373.4884 1887.5972 73.2404 -16.5120 -1105.2739 112.6120 0.0000 1738.9695 4520.3862 192.0740 2781.4167 4540.8809 192.0792 PRESSURE: 81440 0 0 0 0 0 0 0 0 0 GPRESSURE: 81440 0 0 0 0 0 0 0 0 0 PRESSAVG: 81440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81440 0 0 0 0 0 0 0 0 0 TIMING: 81440 CPU: 326.87, 0.0039561/step Wall: 326.87, 0.0039561/step, 0.000175827 hours remaining, 109.554688 MB of memory in use. ENERGY: 81440 473.4732 1410.1291 1894.0109 71.4873 -15.8127 -1143.6622 114.1422 0.0000 1726.6088 4530.3767 190.7088 2803.7679 4551.1424 193.1925 PRESSURE: 81480 0 0 0 0 0 0 0 0 0 GPRESSURE: 81480 0 0 0 0 0 0 0 0 0 PRESSAVG: 81480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81480 0 0 0 0 0 0 0 0 0 TIMING: 81480 CPU: 327.028, 0.00395095/step Wall: 327.028, 0.00395095/step, 0.000131698 hours remaining, 109.554688 MB of memory in use. ENERGY: 81480 463.5807 1413.0815 1884.2055 69.2692 -16.5741 -1164.0204 113.6366 0.0000 1765.3879 4528.5669 194.9920 2763.1790 4549.6085 193.6606 PRESSURE: 81520 0 0 0 0 0 0 0 0 0 GPRESSURE: 81520 0 0 0 0 0 0 0 0 0 PRESSAVG: 81520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81520 0 0 0 0 0 0 0 0 0 TIMING: 81520 CPU: 327.186, 0.00395362/step Wall: 327.186, 0.00395362/step, 8.78583e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 81520 473.3269 1396.6012 1879.7862 66.6618 -17.1786 -1146.3683 116.2208 0.0000 1744.1243 4513.1745 192.6434 2769.0502 4534.5839 192.4405 PRESSURE: 81560 0 0 0 0 0 0 0 0 0 GPRESSURE: 81560 0 0 0 0 0 0 0 0 0 PRESSAVG: 81560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81560 0 0 0 0 0 0 0 0 0 TIMING: 81560 CPU: 327.345, 0.0039513/step Wall: 327.345, 0.00395128/step, 4.39031e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 81560 450.6094 1384.1978 1891.6490 66.9690 -17.1349 -1147.5448 114.7334 0.0000 1763.4026 4506.8814 194.7727 2743.4788 4528.1776 191.3988 PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 PRESSAVG: 81600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81600 0 0 0 0 0 0 0 0 0 TIMING: 81600 CPU: 327.502, 0.00394635/step Wall: 327.502, 0.00394638/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81600 449.0836 1377.9969 1903.1144 72.5151 -16.8488 -1151.2272 119.5534 0.0000 1768.1430 4522.3305 195.2963 2754.1875 4545.0502 192.6196 TCL: Setting parameter langevintemp to 195 TCL: Running for 600 steps PRESSURE: 81600 0 0 0 0 0 0 0 0 0 GPRESSURE: 81600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 81600 449.0836 1377.9969 1903.1144 72.5151 -16.8488 -1151.2272 119.5534 0.0000 1768.1153 4522.3028 195.2933 2754.1875 4544.8782 195.2933 PRESSURE: 81640 0 0 0 0 0 0 0 0 0 GPRESSURE: 81640 0 0 0 0 0 0 0 0 0 PRESSAVG: 81640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81640 CPU: 327.667, 0.00398143/step Wall: 327.667, 0.00398143/step, 0.000619333 hours remaining, 109.554688 MB of memory in use. ENERGY: 81640 441.8201 1382.4149 1874.6964 65.7401 -17.4110 -1142.4739 118.8612 0.0000 1793.5183 4517.1661 198.0991 2723.6479 4539.6793 193.6382 PRESSURE: 81680 0 0 0 0 0 0 0 0 0 GPRESSURE: 81680 0 0 0 0 0 0 0 0 0 PRESSAVG: 81680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81680 CPU: 327.825, 0.00394982/step Wall: 327.825, 0.00394982/step, 0.00057053 hours remaining, 109.554688 MB of memory in use. ENERGY: 81680 461.0712 1373.4319 1903.1148 69.3082 -16.4205 -1111.9961 127.0931 0.0000 1728.0794 4533.6820 190.8712 2805.6026 4554.9462 192.3549 PRESSURE: 81720 0 0 0 0 0 0 0 0 0 GPRESSURE: 81720 0 0 0 0 0 0 0 0 0 PRESSAVG: 81720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81720 CPU: 327.983, 0.00395435/step Wall: 327.983, 0.00395435/step, 0.000527247 hours remaining, 109.554688 MB of memory in use. ENERGY: 81720 437.9407 1397.9636 1900.9767 75.2021 -16.1722 -1128.8101 124.7548 0.0000 1753.3015 4545.1570 193.6570 2791.8556 4566.3816 192.7686 PRESSURE: 81760 0 0 0 0 0 0 0 0 0 GPRESSURE: 81760 0 0 0 0 0 0 0 0 0 PRESSAVG: 81760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81760 CPU: 328.142, 0.00395373/step Wall: 328.142, 0.00395373/step, 0.000483233 hours remaining, 109.554688 MB of memory in use. ENERGY: 81760 463.5354 1378.2279 1912.8797 74.2069 -16.2046 -1152.9699 119.3788 0.0000 1770.6096 4549.6638 195.5688 2779.0542 4570.8262 195.4504 PRESSURE: 81800 0 0 0 0 0 0 0 0 0 GPRESSURE: 81800 0 0 0 0 0 0 0 0 0 PRESSAVG: 81800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81800 CPU: 328.3, 0.00394782/step Wall: 328.3, 0.00394782/step, 0.000438647 hours remaining, 109.554688 MB of memory in use. ENERGY: 81800 466.4805 1404.1527 1905.2193 69.6371 -16.0144 -1155.1126 125.2753 0.0000 1746.9646 4546.6026 192.9571 2799.6379 4567.3870 193.8394 PRESSURE: 81840 0 0 0 0 0 0 0 0 0 GPRESSURE: 81840 0 0 0 0 0 0 0 0 0 PRESSAVG: 81840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81840 CPU: 328.458, 0.00395343/step Wall: 328.458, 0.00395343/step, 0.000395343 hours remaining, 109.554688 MB of memory in use. ENERGY: 81840 492.3492 1380.0486 1904.7375 69.5476 -16.6431 -1151.0322 123.2117 0.0000 1739.8374 4542.0566 192.1699 2802.2192 4563.5576 193.0963 PRESSURE: 81880 0 0 0 0 0 0 0 0 0 GPRESSURE: 81880 0 0 0 0 0 0 0 0 0 PRESSAVG: 81880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81880 CPU: 328.617, 0.00399178/step Wall: 328.617, 0.00399178/step, 0.000354825 hours remaining, 109.554688 MB of memory in use. ENERGY: 81880 480.6737 1389.4424 1900.5179 64.4373 -16.4124 -1147.7096 117.8192 0.0000 1743.0217 4531.7904 192.5216 2788.7686 4551.8816 193.9784 PRESSURE: 81920 0 0 0 0 0 0 0 0 0 GPRESSURE: 81920 0 0 0 0 0 0 0 0 0 PRESSAVG: 81920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81920 CPU: 328.776, 0.00395735/step Wall: 328.776, 0.00395735/step, 0.000307794 hours remaining, 109.554688 MB of memory in use. ENERGY: 81920 447.4442 1387.4100 1911.9146 70.6357 -16.1924 -1124.7060 114.9957 0.0000 1742.1237 4533.6255 192.4224 2791.5018 4553.7029 193.7532 PRESSURE: 81960 0 0 0 0 0 0 0 0 0 GPRESSURE: 81960 0 0 0 0 0 0 0 0 0 PRESSAVG: 81960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 81960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 81960 CPU: 328.934, 0.0039509/step Wall: 328.934, 0.0039509/step, 0.000263393 hours remaining, 109.554688 MB of memory in use. ENERGY: 81960 462.0161 1413.0473 1877.2118 64.5900 -15.9993 -1138.6824 121.3267 0.0000 1753.0933 4536.6034 193.6340 2783.5102 4559.0938 193.9918 PRESSURE: 82000 0 0 0 0 0 0 0 0 0 GPRESSURE: 82000 0 0 0 0 0 0 0 0 0 PRESSAVG: 82000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82000 0 0 0 0 0 0 0 0 0 TIMING: 82000 CPU: 329.092, 0.0039544/step Wall: 329.092, 0.0039544/step, 0.000219689 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82000 503.9422 1384.8474 1904.1042 66.7709 -16.0081 -1152.5434 121.2356 0.0000 1735.1658 4547.5146 191.6539 2812.3488 4567.0522 194.0083 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 82000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 82000 WRITING COORDINATES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 82000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 82040 0 0 0 0 0 0 0 0 0 GPRESSURE: 82040 0 0 0 0 0 0 0 0 0 PRESSAVG: 82040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82040 0 0 0 0 0 0 0 0 0 TIMING: 82040 CPU: 329.284, 0.0047984/step Wall: 329.284, 0.0047984/step, 0.000213262 hours remaining, 109.554688 MB of memory in use. ENERGY: 82040 477.8256 1377.5110 1913.6024 75.3421 -14.9976 -1140.7556 133.6357 0.0000 1732.1654 4554.3290 191.3225 2822.1636 4574.3573 192.5185 PRESSURE: 82080 0 0 0 0 0 0 0 0 0 GPRESSURE: 82080 0 0 0 0 0 0 0 0 0 PRESSAVG: 82080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82080 0 0 0 0 0 0 0 0 0 TIMING: 82080 CPU: 329.442, 0.00395283/step Wall: 329.442, 0.00395283/step, 0.000131761 hours remaining, 109.554688 MB of memory in use. ENERGY: 82080 443.5254 1410.9227 1895.4449 73.2122 -16.3213 -1146.9804 132.3228 0.0000 1755.5528 4547.6791 193.9057 2792.1263 4568.6794 194.6288 PRESSURE: 82120 0 0 0 0 0 0 0 0 0 GPRESSURE: 82120 0 0 0 0 0 0 0 0 0 PRESSAVG: 82120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82120 0 0 0 0 0 0 0 0 0 TIMING: 82120 CPU: 329.6, 0.00395718/step Wall: 329.6, 0.00395718/step, 8.79372e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 82120 471.5469 1411.1657 1892.1721 73.4417 -15.4644 -1153.7617 124.7295 0.0000 1730.3382 4534.1681 191.1207 2803.8299 4555.0982 194.4500 PRESSURE: 82160 0 0 0 0 0 0 0 0 0 GPRESSURE: 82160 0 0 0 0 0 0 0 0 0 PRESSAVG: 82160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82160 0 0 0 0 0 0 0 0 0 TIMING: 82160 CPU: 329.76, 0.00398678/step Wall: 329.76, 0.00398678/step, 4.42975e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 82160 484.8534 1375.9800 1905.2150 68.1094 -15.2050 -1151.7014 118.5892 0.0000 1732.3269 4518.1675 191.3403 2785.8406 4539.5066 192.6274 PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 PRESSAVG: 82200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82200 0 0 0 0 0 0 0 0 0 TIMING: 82200 CPU: 329.918, 0.00394613/step Wall: 329.918, 0.00394613/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 82200 473.4567 1372.9052 1892.9222 74.1100 -15.4371 -1122.9936 110.7321 0.0000 1746.9409 4532.6364 192.9545 2785.6955 4554.7807 192.9806 TCL: Setting parameter langevintemp to 196 TCL: Running for 600 steps PRESSURE: 82200 0 0 0 0 0 0 0 0 0 GPRESSURE: 82200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 82200 473.4567 1372.9052 1892.9222 74.1100 -15.4371 -1122.9936 110.7321 0.0000 1746.9129 4532.6084 192.9514 2785.6955 4553.7208 192.9514 PRESSURE: 82240 0 0 0 0 0 0 0 0 0 GPRESSURE: 82240 0 0 0 0 0 0 0 0 0 PRESSAVG: 82240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82240 CPU: 330.081, 0.003953/step Wall: 330.081, 0.003953/step, 0.000614912 hours remaining, 109.554688 MB of memory in use. ENERGY: 82240 450.5597 1382.8568 1904.5162 71.5291 -15.6028 -1143.2577 110.8435 0.0000 1765.7884 4527.2333 195.0363 2761.4448 4550.6087 193.6717 PRESSURE: 82280 0 0 0 0 0 0 0 0 0 GPRESSURE: 82280 0 0 0 0 0 0 0 0 0 PRESSAVG: 82280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82280 CPU: 330.239, 0.00395027/step Wall: 330.239, 0.00395027/step, 0.000570595 hours remaining, 109.554688 MB of memory in use. ENERGY: 82280 479.7174 1386.7575 1893.4425 79.3182 -16.5820 -1176.7306 114.4474 0.0000 1782.7420 4543.1123 196.9088 2760.3703 4565.2941 194.1834 PRESSURE: 82320 0 0 0 0 0 0 0 0 0 GPRESSURE: 82320 0 0 0 0 0 0 0 0 0 PRESSAVG: 82320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82320 CPU: 330.397, 0.0039509/step Wall: 330.397, 0.0039509/step, 0.000526787 hours remaining, 109.554688 MB of memory in use. ENERGY: 82320 488.9586 1364.3143 1897.1315 82.9612 -16.8412 -1123.4431 123.6267 0.0000 1741.4121 4558.1201 192.3438 2816.7080 4577.4080 194.7149 PRESSURE: 82360 0 0 0 0 0 0 0 0 0 GPRESSURE: 82360 0 0 0 0 0 0 0 0 0 PRESSAVG: 82360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82360 CPU: 330.556, 0.00395637/step Wall: 330.556, 0.00395637/step, 0.000483557 hours remaining, 109.554688 MB of memory in use. ENERGY: 82360 452.5754 1404.9033 1904.5376 72.8400 -15.6705 -1146.1750 122.6692 0.0000 1762.1858 4557.8657 194.6383 2795.6799 4579.7525 194.3029 PRESSURE: 82400 0 0 0 0 0 0 0 0 0 GPRESSURE: 82400 0 0 0 0 0 0 0 0 0 PRESSAVG: 82400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82400 CPU: 330.715, 0.00398778/step Wall: 330.715, 0.00398778/step, 0.000443086 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82400 478.4579 1369.3611 1890.1197 69.0730 -15.5363 -1126.4115 119.2462 0.0000 1766.1432 4550.4532 195.0754 2784.3100 4574.1321 194.5841 PRESSURE: 82440 0 0 0 0 0 0 0 0 0 GPRESSURE: 82440 0 0 0 0 0 0 0 0 0 PRESSAVG: 82440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82440 CPU: 330.874, 0.00396185/step Wall: 330.874, 0.00396185/step, 0.000396185 hours remaining, 109.554688 MB of memory in use. ENERGY: 82440 488.8557 1413.6690 1902.4201 68.1600 -15.9052 -1174.0506 113.9788 0.0000 1766.7803 4563.9082 195.1458 2797.1279 4585.3521 194.6390 PRESSURE: 82480 0 0 0 0 0 0 0 0 0 GPRESSURE: 82480 0 0 0 0 0 0 0 0 0 PRESSAVG: 82480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82480 CPU: 331.032, 0.00395225/step Wall: 331.032, 0.00395225/step, 0.000351311 hours remaining, 109.554688 MB of memory in use. ENERGY: 82480 460.7053 1393.5353 1890.6895 72.1112 -15.1316 -1125.2786 119.7179 0.0000 1764.9305 4561.2795 194.9415 2796.3490 4582.7787 196.6232 PRESSURE: 82520 0 0 0 0 0 0 0 0 0 GPRESSURE: 82520 0 0 0 0 0 0 0 0 0 PRESSAVG: 82520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82520 CPU: 331.19, 0.0039529/step Wall: 331.19, 0.0039529/step, 0.000307448 hours remaining, 109.554688 MB of memory in use. ENERGY: 82520 457.9765 1458.9389 1868.1562 68.5347 -16.0909 -1135.6816 122.6801 0.0000 1731.0884 4555.6023 191.2035 2824.5139 4575.4420 194.0293 PRESSURE: 82560 0 0 0 0 0 0 0 0 0 GPRESSURE: 82560 0 0 0 0 0 0 0 0 0 PRESSAVG: 82560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82560 CPU: 331.348, 0.00395215/step Wall: 331.348, 0.00395215/step, 0.000263477 hours remaining, 109.554688 MB of memory in use. ENERGY: 82560 475.6259 1370.3519 1893.2828 69.8148 -16.0600 -1123.6185 125.7943 0.0000 1771.1548 4566.3459 195.6290 2795.1912 4587.2235 195.1688 PRESSURE: 82600 0 0 0 0 0 0 0 0 0 GPRESSURE: 82600 0 0 0 0 0 0 0 0 0 PRESSAVG: 82600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82600 0 0 0 0 0 0 0 0 0 TIMING: 82600 CPU: 331.506, 0.0039536/step Wall: 331.506, 0.0039536/step, 0.000219644 hours remaining, 109.554688 MB of memory in use. ENERGY: 82600 468.1548 1357.8593 1902.5695 69.5111 -17.0624 -1130.6235 126.0533 0.0000 1781.7669 4558.2289 196.8011 2776.4620 4581.2362 195.1802 PRESSURE: 82640 0 0 0 0 0 0 0 0 0 GPRESSURE: 82640 0 0 0 0 0 0 0 0 0 PRESSAVG: 82640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82640 0 0 0 0 0 0 0 0 0 TIMING: 82640 CPU: 331.665, 0.00398253/step Wall: 331.665, 0.00398253/step, 0.000177001 hours remaining, 109.554688 MB of memory in use. ENERGY: 82640 463.5780 1428.4007 1877.4111 73.8847 -17.2500 -1138.9968 125.8888 0.0000 1740.7609 4553.6773 192.2719 2812.9164 4575.1350 194.0125 PRESSURE: 82680 0 0 0 0 0 0 0 0 0 GPRESSURE: 82680 0 0 0 0 0 0 0 0 0 PRESSAVG: 82680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82680 0 0 0 0 0 0 0 0 0 TIMING: 82680 CPU: 331.823, 0.00395137/step Wall: 331.823, 0.00395137/step, 0.000131712 hours remaining, 109.554688 MB of memory in use. ENERGY: 82680 462.4398 1356.1497 1902.6599 75.1078 -16.6407 -1146.2669 123.6037 0.0000 1793.2390 4550.2922 198.0682 2757.0532 4572.9532 194.1907 PRESSURE: 82720 0 0 0 0 0 0 0 0 0 GPRESSURE: 82720 0 0 0 0 0 0 0 0 0 PRESSAVG: 82720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82720 0 0 0 0 0 0 0 0 0 TIMING: 82720 CPU: 331.981, 0.0039488/step Wall: 331.981, 0.0039488/step, 8.77512e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 82720 458.7438 1400.8378 1901.3002 71.0258 -17.1011 -1134.3172 116.6331 0.0000 1765.8497 4562.9720 195.0430 2797.1223 4584.3026 194.1846 PRESSURE: 82760 0 0 0 0 0 0 0 0 0 GPRESSURE: 82760 0 0 0 0 0 0 0 0 0 PRESSAVG: 82760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82760 0 0 0 0 0 0 0 0 0 TIMING: 82760 CPU: 332.139, 0.0039532/step Wall: 332.139, 0.0039532/step, 4.39245e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 82760 463.7143 1438.0324 1889.8425 78.5882 -17.0278 -1147.5370 119.1085 0.0000 1741.5232 4566.2443 192.3561 2824.7211 4588.0974 195.4221 PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 PRESSAVG: 82800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82800 0 0 0 0 0 0 0 0 0 TIMING: 82800 CPU: 332.297, 0.00394535/step Wall: 332.297, 0.00394535/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82800 441.4862 1393.8386 1899.0207 67.0951 -16.9073 -1120.5716 115.8439 0.0000 1788.9005 4568.7061 197.5890 2779.8056 4592.4416 196.7654 TCL: Setting parameter langevintemp to 197 TCL: Running for 600 steps PRESSURE: 82800 0 0 0 0 0 0 0 0 0 GPRESSURE: 82800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 82800 441.4862 1393.8386 1899.0207 67.0951 -16.9073 -1120.5716 115.8439 0.0000 1788.8731 4568.6787 197.5860 2779.8056 4590.7446 197.5860 PRESSURE: 82840 0 0 0 0 0 0 0 0 0 GPRESSURE: 82840 0 0 0 0 0 0 0 0 0 PRESSAVG: 82840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82840 CPU: 332.461, 0.00395097/step Wall: 332.461, 0.003951/step, 0.0006146 hours remaining, 109.554688 MB of memory in use. ENERGY: 82840 471.9418 1396.6432 1905.2263 75.2953 -17.4119 -1154.1936 120.1636 0.0000 1768.3902 4566.0549 195.3236 2797.6647 4586.6083 196.4492 PRESSURE: 82880 0 0 0 0 0 0 0 0 0 GPRESSURE: 82880 0 0 0 0 0 0 0 0 0 PRESSAVG: 82880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82880 CPU: 332.621, 0.00398803/step Wall: 332.621, 0.00398803/step, 0.000576048 hours remaining, 109.554688 MB of memory in use. ENERGY: 82880 456.0318 1405.2596 1888.4857 74.2925 -16.8913 -1154.3595 117.7327 0.0000 1799.6563 4570.2078 198.7771 2770.5515 4593.9073 196.0831 PRESSURE: 82920 0 0 0 0 0 0 0 0 0 GPRESSURE: 82920 0 0 0 0 0 0 0 0 0 PRESSAVG: 82920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82920 CPU: 332.779, 0.00395402/step Wall: 332.779, 0.00395402/step, 0.000527203 hours remaining, 109.554688 MB of memory in use. ENERGY: 82920 464.8516 1380.6687 1891.9203 72.2076 -17.3262 -1136.3908 122.5532 0.0000 1772.0359 4550.5203 195.7263 2778.4844 4573.1533 195.1774 PRESSURE: 82960 0 0 0 0 0 0 0 0 0 GPRESSURE: 82960 0 0 0 0 0 0 0 0 0 PRESSAVG: 82960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 82960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 82960 CPU: 332.937, 0.00395173/step Wall: 332.937, 0.00395173/step, 0.000482989 hours remaining, 109.554688 MB of memory in use. ENERGY: 82960 481.4142 1404.0451 1886.1597 72.9722 -16.4608 -1160.6673 126.3010 0.0000 1749.8336 4543.5977 193.2740 2793.7642 4564.4702 193.8909 PRESSURE: 83000 0 0 0 0 0 0 0 0 0 GPRESSURE: 83000 0 0 0 0 0 0 0 0 0 PRESSAVG: 83000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83000 CPU: 333.095, 0.00395452/step Wall: 333.095, 0.00395452/step, 0.000439392 hours remaining, 109.554688 MB of memory in use. ENERGY: 83000 447.4003 1367.9879 1908.9205 70.4513 -16.0542 -1108.3614 132.5576 0.0000 1736.4264 4539.3286 191.7931 2802.9022 4559.0033 193.7570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 83000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 83000 WRITING COORDINATES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 83000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 83040 0 0 0 0 0 0 0 0 0 GPRESSURE: 83040 0 0 0 0 0 0 0 0 0 PRESSAVG: 83040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83040 CPU: 333.291, 0.00489848/step Wall: 333.291, 0.00489848/step, 0.000489848 hours remaining, 109.554688 MB of memory in use. ENERGY: 83040 476.0353 1370.6209 1890.9035 76.2370 -15.9891 -1146.5522 129.1947 0.0000 1760.7580 4541.2081 194.4806 2780.4501 4561.3844 193.8738 PRESSURE: 83080 0 0 0 0 0 0 0 0 0 GPRESSURE: 83080 0 0 0 0 0 0 0 0 0 PRESSAVG: 83080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83080 CPU: 333.449, 0.0039526/step Wall: 333.449, 0.0039526/step, 0.000351342 hours remaining, 109.554688 MB of memory in use. ENERGY: 83080 450.6143 1386.7599 1898.2276 73.4477 -15.1640 -1140.5230 132.3556 0.0000 1748.2275 4533.9456 193.0966 2785.7181 4557.1311 194.1515 PRESSURE: 83120 0 0 0 0 0 0 0 0 0 GPRESSURE: 83120 0 0 0 0 0 0 0 0 0 PRESSAVG: 83120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83120 CPU: 333.607, 0.00395442/step Wall: 333.607, 0.00395442/step, 0.000307566 hours remaining, 109.554688 MB of memory in use. ENERGY: 83120 473.9079 1383.1043 1897.7771 80.8103 -14.9038 -1158.2949 118.7162 0.0000 1753.9382 4535.0553 193.7274 2781.1171 4554.8485 194.1101 PRESSURE: 83160 0 0 0 0 0 0 0 0 0 GPRESSURE: 83160 0 0 0 0 0 0 0 0 0 PRESSAVG: 83160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83160 CPU: 333.767, 0.00398958/step Wall: 333.767, 0.00398958/step, 0.000265972 hours remaining, 109.554688 MB of memory in use. ENERGY: 83160 470.5539 1392.0017 1900.5151 69.0441 -15.6874 -1142.6284 121.2681 0.0000 1735.0361 4530.1032 191.6396 2795.0671 4551.0075 194.4712 PRESSURE: 83200 0 0 0 0 0 0 0 0 0 GPRESSURE: 83200 0 0 0 0 0 0 0 0 0 PRESSAVG: 83200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83200 0 0 0 0 0 0 0 0 0 TIMING: 83200 CPU: 333.925, 0.00395387/step Wall: 333.925, 0.00395387/step, 0.00021966 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83200 429.2579 1354.0278 1925.3995 71.8192 -15.7293 -1126.1045 124.7588 0.0000 1776.2979 4539.7272 196.1970 2763.4293 4563.6279 194.0976 PRESSURE: 83240 0 0 0 0 0 0 0 0 0 GPRESSURE: 83240 0 0 0 0 0 0 0 0 0 PRESSAVG: 83240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83240 0 0 0 0 0 0 0 0 0 TIMING: 83240 CPU: 334.083, 0.00395205/step Wall: 334.083, 0.00395205/step, 0.000175647 hours remaining, 109.554688 MB of memory in use. ENERGY: 83240 451.3961 1381.6535 1894.0894 71.9940 -16.1418 -1112.5428 124.1453 0.0000 1756.9941 4551.5878 194.0649 2794.5937 4573.3910 193.5088 PRESSURE: 83280 0 0 0 0 0 0 0 0 0 GPRESSURE: 83280 0 0 0 0 0 0 0 0 0 PRESSAVG: 83280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83280 0 0 0 0 0 0 0 0 0 TIMING: 83280 CPU: 334.241, 0.0039535/step Wall: 334.241, 0.0039535/step, 0.000131783 hours remaining, 109.554688 MB of memory in use. ENERGY: 83280 459.3256 1397.1836 1894.1703 70.7269 -16.4370 -1139.6597 126.9503 0.0000 1749.6079 4541.8678 193.2491 2792.2600 4563.4774 195.1123 PRESSURE: 83320 0 0 0 0 0 0 0 0 0 GPRESSURE: 83320 0 0 0 0 0 0 0 0 0 PRESSAVG: 83320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83320 0 0 0 0 0 0 0 0 0 TIMING: 83320 CPU: 334.399, 0.00394958/step Wall: 334.399, 0.00394958/step, 8.77684e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 83320 483.0572 1348.7050 1906.8792 65.5818 -16.2835 -1114.3996 121.3963 0.0000 1758.9326 4553.8690 194.2790 2794.9363 4574.7950 193.5310 PRESSURE: 83360 0 0 0 0 0 0 0 0 0 GPRESSURE: 83360 0 0 0 0 0 0 0 0 0 PRESSAVG: 83360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83360 0 0 0 0 0 0 0 0 0 TIMING: 83360 CPU: 334.557, 0.00395907/step Wall: 334.557, 0.00395907/step, 4.39897e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 83360 471.7250 1391.2154 1880.3859 64.7593 -16.9829 -1160.4993 120.0551 0.0000 1796.8265 4547.4849 198.4645 2750.6584 4571.0329 195.4250 PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 PRESSAVG: 83400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83400 0 0 0 0 0 0 0 0 0 TIMING: 83400 CPU: 334.717, 0.0039759/step Wall: 334.717, 0.00397588/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 83400 449.5263 1385.9795 1907.8257 77.5591 -16.0921 -1141.9372 129.9599 0.0000 1745.9213 4538.7425 192.8419 2792.8212 4560.4096 194.1874 TCL: Setting parameter langevintemp to 198 TCL: Running for 600 steps PRESSURE: 83400 0 0 0 0 0 0 0 0 0 GPRESSURE: 83400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 83400 449.5263 1385.9795 1907.8257 77.5591 -16.0921 -1141.9372 129.9599 0.0000 1745.8924 4538.7136 192.8387 2792.8212 4560.3883 192.8387 PRESSURE: 83440 0 0 0 0 0 0 0 0 0 GPRESSURE: 83440 0 0 0 0 0 0 0 0 0 PRESSAVG: 83440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83440 CPU: 334.88, 0.00395095/step Wall: 334.88, 0.00395095/step, 0.000614592 hours remaining, 109.554688 MB of memory in use. ENERGY: 83440 468.7846 1389.5028 1904.7564 69.7481 -16.8480 -1165.6833 121.5437 0.0000 1765.7154 4537.5194 195.0282 2771.8041 4558.8062 194.3324 PRESSURE: 83480 0 0 0 0 0 0 0 0 0 GPRESSURE: 83480 0 0 0 0 0 0 0 0 0 PRESSAVG: 83480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83480 CPU: 335.038, 0.0039528/step Wall: 335.038, 0.0039528/step, 0.00057096 hours remaining, 109.554688 MB of memory in use. ENERGY: 83480 478.1363 1384.2927 1881.3523 81.6416 -16.8470 -1128.2258 113.7337 0.0000 1758.0492 4552.1332 194.1814 2794.0840 4572.9007 194.3109 PRESSURE: 83520 0 0 0 0 0 0 0 0 0 GPRESSURE: 83520 0 0 0 0 0 0 0 0 0 PRESSAVG: 83520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83520 CPU: 335.197, 0.00395545/step Wall: 335.197, 0.00395545/step, 0.000527394 hours remaining, 109.554688 MB of memory in use. ENERGY: 83520 450.2087 1435.3275 1864.6422 74.8745 -16.5712 -1140.2116 119.5504 0.0000 1757.5884 4545.4090 194.1305 2787.8206 4567.1484 194.7031 PRESSURE: 83560 0 0 0 0 0 0 0 0 0 GPRESSURE: 83560 0 0 0 0 0 0 0 0 0 PRESSAVG: 83560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83560 CPU: 335.355, 0.0039539/step Wall: 335.355, 0.0039539/step, 0.000483254 hours remaining, 109.554688 MB of memory in use. ENERGY: 83560 483.8495 1380.0968 1906.8007 71.4104 -16.6355 -1141.3750 121.3963 0.0000 1746.7152 4552.2585 192.9296 2805.5433 4573.4453 194.5000 PRESSURE: 83600 0 0 0 0 0 0 0 0 0 GPRESSURE: 83600 0 0 0 0 0 0 0 0 0 PRESSAVG: 83600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83600 CPU: 335.513, 0.0039557/step Wall: 335.513, 0.0039557/step, 0.000439522 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 83600 487.0104 1379.3389 1882.7860 75.7280 -16.5662 -1123.4544 117.2630 0.0000 1750.3203 4552.4258 193.3278 2802.1055 4575.6246 195.0973 PRESSURE: 83640 0 0 0 0 0 0 0 0 0 GPRESSURE: 83640 0 0 0 0 0 0 0 0 0 PRESSAVG: 83640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83640 CPU: 335.675, 0.00405138/step Wall: 335.675, 0.00405138/step, 0.000405138 hours remaining, 109.554688 MB of memory in use. ENERGY: 83640 437.0268 1380.8505 1885.4245 69.9645 -16.1073 -1120.2780 120.8156 0.0000 1784.0654 4541.7621 197.0550 2757.6967 4565.1398 194.4464 PRESSURE: 83680 0 0 0 0 0 0 0 0 0 GPRESSURE: 83680 0 0 0 0 0 0 0 0 0 PRESSAVG: 83680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83680 CPU: 335.833, 0.00395437/step Wall: 335.833, 0.00395437/step, 0.0003515 hours remaining, 109.554688 MB of memory in use. ENERGY: 83680 456.0445 1381.5353 1890.5905 75.1656 -15.8733 -1114.3852 133.9231 0.0000 1735.7195 4542.7200 191.7151 2807.0005 4564.4766 194.8578 PRESSURE: 83720 0 0 0 0 0 0 0 0 0 GPRESSURE: 83720 0 0 0 0 0 0 0 0 0 PRESSAVG: 83720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83720 CPU: 335.991, 0.00395245/step Wall: 335.991, 0.00395245/step, 0.000307413 hours remaining, 109.554688 MB of memory in use. ENERGY: 83720 453.3675 1394.5237 1897.3762 63.6203 -15.9549 -1130.3574 133.3372 0.0000 1746.4424 4542.3551 192.8994 2795.9127 4562.1192 193.0819 PRESSURE: 83760 0 0 0 0 0 0 0 0 0 GPRESSURE: 83760 0 0 0 0 0 0 0 0 0 PRESSAVG: 83760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 83760 CPU: 336.149, 0.0039508/step Wall: 336.149, 0.0039508/step, 0.000263387 hours remaining, 109.554688 MB of memory in use. ENERGY: 83760 478.5969 1385.1295 1886.5632 77.0467 -16.4854 -1119.0665 124.6982 0.0000 1725.7485 4542.2309 190.6137 2816.4824 4562.9654 193.9325 PRESSURE: 83800 0 0 0 0 0 0 0 0 0 GPRESSURE: 83800 0 0 0 0 0 0 0 0 0 PRESSAVG: 83800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83800 0 0 0 0 0 0 0 0 0 TIMING: 83800 CPU: 336.307, 0.00395312/step Wall: 336.307, 0.00395312/step, 0.000219618 hours remaining, 109.554688 MB of memory in use. ENERGY: 83800 464.8396 1411.2437 1891.4184 69.1156 -15.5561 -1126.9299 116.6981 0.0000 1728.5134 4539.3426 190.9191 2810.8293 4560.3078 194.3836 PRESSURE: 83840 0 0 0 0 0 0 0 0 0 GPRESSURE: 83840 0 0 0 0 0 0 0 0 0 PRESSAVG: 83840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83840 0 0 0 0 0 0 0 0 0 TIMING: 83840 CPU: 336.466, 0.0039543/step Wall: 336.466, 0.0039543/step, 0.000175747 hours remaining, 109.554688 MB of memory in use. ENERGY: 83840 490.9760 1353.0459 1914.1781 72.6351 -16.0792 -1118.6516 116.9909 0.0000 1727.4591 4540.5544 190.8027 2813.0953 4560.8440 193.2748 PRESSURE: 83880 0 0 0 0 0 0 0 0 0 GPRESSURE: 83880 0 0 0 0 0 0 0 0 0 PRESSAVG: 83880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83880 0 0 0 0 0 0 0 0 0 TIMING: 83880 CPU: 336.624, 0.00395878/step Wall: 336.624, 0.00395878/step, 0.000131959 hours remaining, 109.554688 MB of memory in use. ENERGY: 83880 461.6517 1349.8117 1900.1305 68.5506 -15.6474 -1141.1928 128.8381 0.0000 1775.7304 4527.8728 196.1344 2752.1424 4549.5107 193.9293 PRESSURE: 83920 0 0 0 0 0 0 0 0 0 GPRESSURE: 83920 0 0 0 0 0 0 0 0 0 PRESSAVG: 83920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83920 0 0 0 0 0 0 0 0 0 TIMING: 83920 CPU: 336.783, 0.00397692/step Wall: 336.783, 0.00397692/step, 8.83761e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 83920 441.7729 1334.9969 1911.8711 73.9696 -17.1111 -1148.0518 122.5228 0.0000 1787.8956 4507.8661 197.4780 2719.9705 4533.1822 193.0430 PRESSURE: 83960 0 0 0 0 0 0 0 0 0 GPRESSURE: 83960 0 0 0 0 0 0 0 0 0 PRESSAVG: 83960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 83960 0 0 0 0 0 0 0 0 0 TIMING: 83960 CPU: 336.941, 0.00395395/step Wall: 336.941, 0.00395395/step, 4.39328e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 83960 462.1202 1374.1123 1901.6080 74.6107 -17.0371 -1130.1886 119.3648 0.0000 1736.2568 4520.8472 191.7744 2784.5904 4539.0713 193.8494 PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 PRESSAVG: 84000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84000 0 0 0 0 0 0 0 0 0 TIMING: 84000 CPU: 337.099, 0.00395055/step Wall: 337.099, 0.00395055/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 450.1074 1365.5081 1896.0719 66.4940 -16.3885 -1145.4651 132.4562 0.0000 1769.1692 4517.9532 195.4097 2748.7840 4541.4634 192.3059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 84000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 84000 WRITING COORDINATES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 84000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 199 TCL: Running for 600 steps PRESSURE: 84000 0 0 0 0 0 0 0 0 0 GPRESSURE: 84000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84000 450.1074 1365.5081 1896.0719 66.4940 -16.3885 -1145.4651 132.4562 0.0000 1769.1436 4517.9276 195.4068 2748.7840 4539.5720 195.4068 PRESSURE: 84040 0 0 0 0 0 0 0 0 0 GPRESSURE: 84040 0 0 0 0 0 0 0 0 0 PRESSAVG: 84040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84040 CPU: 337.31, 0.003958/step Wall: 337.31, 0.003958/step, 0.000615689 hours remaining, 109.554688 MB of memory in use. ENERGY: 84040 455.7308 1377.4877 1901.4846 75.6822 -16.0936 -1169.1209 127.5432 0.0000 1769.1886 4521.9026 195.4118 2752.7140 4544.5203 194.2960 PRESSURE: 84080 0 0 0 0 0 0 0 0 0 GPRESSURE: 84080 0 0 0 0 0 0 0 0 0 PRESSAVG: 84080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84080 CPU: 337.468, 0.0039511/step Wall: 337.468, 0.00395107/step, 0.000570711 hours remaining, 109.554688 MB of memory in use. ENERGY: 84080 456.7263 1385.8964 1894.5803 65.8592 -16.6832 -1130.4806 118.7494 0.0000 1760.7254 4535.3731 194.4770 2774.6477 4557.5474 193.7891 PRESSURE: 84120 0 0 0 0 0 0 0 0 0 GPRESSURE: 84120 0 0 0 0 0 0 0 0 0 PRESSAVG: 84120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84120 CPU: 337.627, 0.0039586/step Wall: 337.627, 0.00395862/step, 0.000527817 hours remaining, 109.554688 MB of memory in use. ENERGY: 84120 465.1370 1383.8750 1892.8096 78.5234 -16.4983 -1144.3986 113.7539 0.0000 1768.3795 4541.5815 195.3224 2773.2020 4562.1696 194.7754 LDB: ============= START OF LOAD BALANCING ============== 340.18 LDB: ============== END OF LOAD BALANCING =============== 340.18 LDB: =============== DONE WITH MIGRATION ================ 340.18 PRESSURE: 84160 0 0 0 0 0 0 0 0 0 GPRESSURE: 84160 0 0 0 0 0 0 0 0 0 PRESSAVG: 84160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84160 CPU: 337.786, 0.0039743/step Wall: 337.786, 0.0039743/step, 0.000485748 hours remaining, 109.554688 MB of memory in use. ENERGY: 84160 446.9981 1390.9472 1890.3766 71.3894 -16.5468 -1144.7844 119.2219 0.0000 1787.4467 4545.0486 197.4285 2757.6019 4567.3247 195.9240 PRESSURE: 84200 0 0 0 0 0 0 0 0 0 GPRESSURE: 84200 0 0 0 0 0 0 0 0 0 PRESSAVG: 84200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84200 CPU: 337.944, 0.0039553/step Wall: 337.944, 0.0039553/step, 0.000439478 hours remaining, 109.554688 MB of memory in use. ENERGY: 84200 477.9820 1369.0487 1866.3785 68.6855 -15.9833 -1131.1096 128.0349 0.0000 1770.3221 4533.3588 195.5370 2763.0367 4556.2896 193.9496 PRESSURE: 84240 0 0 0 0 0 0 0 0 0 GPRESSURE: 84240 0 0 0 0 0 0 0 0 0 PRESSAVG: 84240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84240 CPU: 338.102, 0.00396287/step Wall: 338.102, 0.00396287/step, 0.000396287 hours remaining, 109.554688 MB of memory in use. ENERGY: 84240 460.8972 1382.5444 1902.6115 64.2913 -16.0032 -1106.4527 129.0777 0.0000 1732.3021 4549.2684 191.3376 2816.9663 4571.2239 193.3464 LDB: ============= START OF LOAD BALANCING ============== 340.576 LDB: ============== END OF LOAD BALANCING =============== 340.576 LDB: =============== DONE WITH MIGRATION ================ 340.576 PRESSURE: 84280 0 0 0 0 0 0 0 0 0 GPRESSURE: 84280 0 0 0 0 0 0 0 0 0 PRESSAVG: 84280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84280 CPU: 338.261, 0.00395615/step Wall: 338.261, 0.00395615/step, 0.000351658 hours remaining, 109.554688 MB of memory in use. ENERGY: 84280 486.9754 1383.5521 1891.3203 71.1913 -16.0738 -1147.6812 112.2458 0.0000 1763.2564 4544.7864 194.7566 2781.5299 4565.5739 194.1356 PRESSURE: 84320 0 0 0 0 0 0 0 0 0 GPRESSURE: 84320 0 0 0 0 0 0 0 0 0 PRESSAVG: 84320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84320 CPU: 338.419, 0.00395288/step Wall: 338.419, 0.00395288/step, 0.000307446 hours remaining, 109.554688 MB of memory in use. ENERGY: 84320 438.3163 1373.5112 1907.8036 74.8638 -16.6088 -1099.5126 107.4125 0.0000 1745.6695 4531.4555 192.8141 2785.7861 4553.1931 193.2338 PRESSURE: 84360 0 0 0 0 0 0 0 0 0 GPRESSURE: 84360 0 0 0 0 0 0 0 0 0 PRESSAVG: 84360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84360 CPU: 338.577, 0.00395745/step Wall: 338.577, 0.00395745/step, 0.00026383 hours remaining, 109.554688 MB of memory in use. ENERGY: 84360 466.4850 1412.2364 1888.3072 69.2878 -16.7289 -1149.0083 114.9813 0.0000 1767.0115 4552.5720 195.1713 2785.5605 4574.1889 194.1443 PRESSURE: 84400 0 0 0 0 0 0 0 0 0 GPRESSURE: 84400 0 0 0 0 0 0 0 0 0 PRESSAVG: 84400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84400 0 0 0 0 0 0 0 0 0 TIMING: 84400 CPU: 338.736, 0.00397843/step Wall: 338.736, 0.0039784/step, 0.000221022 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84400 440.8086 1401.6361 1887.4562 78.8628 -16.7578 -1112.3212 115.1989 0.0000 1737.9058 4532.7894 191.9565 2794.8836 4551.4969 193.9569 PRESSURE: 84440 0 0 0 0 0 0 0 0 0 GPRESSURE: 84440 0 0 0 0 0 0 0 0 0 PRESSAVG: 84440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84440 0 0 0 0 0 0 0 0 0 TIMING: 84440 CPU: 338.894, 0.00395342/step Wall: 338.894, 0.00395345/step, 0.000175709 hours remaining, 109.554688 MB of memory in use. ENERGY: 84440 457.5911 1411.3760 1887.8562 68.6383 -16.5985 -1159.6092 128.9305 0.0000 1761.2511 4539.4353 194.5351 2778.1842 4560.4421 194.6179 PRESSURE: 84480 0 0 0 0 0 0 0 0 0 GPRESSURE: 84480 0 0 0 0 0 0 0 0 0 PRESSAVG: 84480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84480 0 0 0 0 0 0 0 0 0 TIMING: 84480 CPU: 339.052, 0.00395578/step Wall: 339.052, 0.00395578/step, 0.000131859 hours remaining, 109.554688 MB of memory in use. ENERGY: 84480 454.1405 1391.7303 1907.0127 73.3961 -15.4384 -1128.5729 130.4968 0.0000 1726.8827 4539.6477 190.7390 2812.7650 4558.7946 194.5900 PRESSURE: 84520 0 0 0 0 0 0 0 0 0 GPRESSURE: 84520 0 0 0 0 0 0 0 0 0 PRESSAVG: 84520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84520 0 0 0 0 0 0 0 0 0 TIMING: 84520 CPU: 339.211, 0.003951/step Wall: 339.211, 0.003951/step, 8.78e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 84520 465.9764 1408.9936 1889.7101 67.7386 -16.7439 -1150.7331 124.2789 0.0000 1738.7307 4527.9514 192.0476 2789.2207 4548.7860 192.8648 PRESSURE: 84560 0 0 0 0 0 0 0 0 0 GPRESSURE: 84560 0 0 0 0 0 0 0 0 0 PRESSAVG: 84560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84560 0 0 0 0 0 0 0 0 0 TIMING: 84560 CPU: 339.369, 0.0039573/step Wall: 339.369, 0.0039573/step, 4.397e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 84560 454.8918 1361.3106 1886.3803 68.3469 -16.8548 -1118.1413 120.5679 0.0000 1755.4278 4511.9292 193.8919 2756.5014 4534.3764 192.8448 PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 PRESSAVG: 84600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84600 0 0 0 0 0 0 0 0 0 TIMING: 84600 CPU: 339.527, 0.0039502/step Wall: 339.527, 0.0039502/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 84600 456.2552 1368.3297 1903.1317 71.2140 -16.0902 -1124.1061 121.6136 0.0000 1737.8823 4518.2302 191.9539 2780.3479 4538.8996 192.4986 TCL: Setting parameter langevintemp to 200 TCL: Running for 600 steps PRESSURE: 84600 0 0 0 0 0 0 0 0 0 GPRESSURE: 84600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 84600 456.2552 1368.3297 1903.1317 71.2140 -16.0902 -1124.1061 121.6136 0.0000 1737.8573 4518.2052 191.9512 2780.3479 4538.6101 191.9512 PRESSURE: 84640 0 0 0 0 0 0 0 0 0 GPRESSURE: 84640 0 0 0 0 0 0 0 0 0 PRESSAVG: 84640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84640 CPU: 339.692, 0.00397883/step Wall: 339.692, 0.00397883/step, 0.000618929 hours remaining, 109.554688 MB of memory in use. ENERGY: 84640 463.9003 1409.3155 1893.1787 73.0710 -16.6132 -1154.4062 125.6782 0.0000 1746.2513 4540.3756 192.8783 2794.1242 4560.2858 193.1402 PRESSURE: 84680 0 0 0 0 0 0 0 0 0 GPRESSURE: 84680 0 0 0 0 0 0 0 0 0 PRESSAVG: 84680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84680 CPU: 339.85, 0.00395272/step Wall: 339.85, 0.00395272/step, 0.000570949 hours remaining, 109.554688 MB of memory in use. ENERGY: 84680 468.4008 1369.6688 1903.4628 72.5821 -16.5310 -1152.6820 115.9880 0.0000 1772.4062 4533.2956 195.7672 2760.8894 4555.3490 194.4975 PRESSURE: 84720 0 0 0 0 0 0 0 0 0 GPRESSURE: 84720 0 0 0 0 0 0 0 0 0 PRESSAVG: 84720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84720 CPU: 340.008, 0.00395333/step Wall: 340.008, 0.00395333/step, 0.00052711 hours remaining, 109.554688 MB of memory in use. ENERGY: 84720 453.7798 1387.7880 1900.5173 73.1020 -16.4697 -1159.0844 111.8099 0.0000 1783.5269 4534.9698 196.9955 2751.4428 4559.1826 194.9286 PRESSURE: 84760 0 0 0 0 0 0 0 0 0 GPRESSURE: 84760 0 0 0 0 0 0 0 0 0 PRESSAVG: 84760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84760 CPU: 340.166, 0.00395442/step Wall: 340.166, 0.00395442/step, 0.000483318 hours remaining, 109.554688 MB of memory in use. ENERGY: 84760 436.2320 1406.4551 1900.7900 73.8347 -16.0103 -1124.5562 124.0002 0.0000 1753.7337 4554.4793 193.7048 2800.7456 4574.4665 194.7217 PRESSURE: 84800 0 0 0 0 0 0 0 0 0 GPRESSURE: 84800 0 0 0 0 0 0 0 0 0 PRESSAVG: 84800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84800 CPU: 340.324, 0.00395205/step Wall: 340.324, 0.00395205/step, 0.000439117 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 84800 469.1945 1380.8334 1919.3022 65.5322 -15.2890 -1141.4856 124.4441 0.0000 1756.1370 4558.6687 193.9702 2802.5317 4579.3781 194.1008 PRESSURE: 84840 0 0 0 0 0 0 0 0 0 GPRESSURE: 84840 0 0 0 0 0 0 0 0 0 PRESSAVG: 84840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84840 CPU: 340.482, 0.00395237/step Wall: 340.482, 0.00395237/step, 0.000395237 hours remaining, 109.554688 MB of memory in use. ENERGY: 84840 458.9189 1381.7284 1913.0142 74.0279 -16.2270 -1156.6509 128.1499 0.0000 1790.9805 4573.9418 197.8188 2782.9614 4597.0670 194.6806 PRESSURE: 84880 0 0 0 0 0 0 0 0 0 GPRESSURE: 84880 0 0 0 0 0 0 0 0 0 PRESSAVG: 84880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84880 CPU: 340.641, 0.00398125/step Wall: 340.641, 0.00398125/step, 0.000353889 hours remaining, 109.554688 MB of memory in use. ENERGY: 84880 440.9195 1380.9468 1903.0515 72.8767 -16.6987 -1138.1777 118.7031 0.0000 1826.3629 4587.9840 201.7269 2761.6211 4609.9440 196.2690 PRESSURE: 84920 0 0 0 0 0 0 0 0 0 GPRESSURE: 84920 0 0 0 0 0 0 0 0 0 PRESSAVG: 84920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84920 CPU: 340.8, 0.00395675/step Wall: 340.8, 0.00395675/step, 0.000307747 hours remaining, 109.554688 MB of memory in use. ENERGY: 84920 499.1393 1430.8631 1902.9636 67.0985 -16.7878 -1152.4513 117.2148 0.0000 1753.8247 4601.8648 193.7148 2848.0401 4622.3166 196.8497 PRESSURE: 84960 0 0 0 0 0 0 0 0 0 GPRESSURE: 84960 0 0 0 0 0 0 0 0 0 PRESSAVG: 84960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 84960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 84960 CPU: 340.958, 0.00395295/step Wall: 340.958, 0.00395295/step, 0.00026353 hours remaining, 109.554688 MB of memory in use. ENERGY: 84960 458.6824 1398.6703 1892.8062 64.2804 -15.4762 -1114.1658 116.5119 0.0000 1791.4921 4592.8013 197.8753 2801.3092 4614.7412 197.5186 PRESSURE: 85000 0 0 0 0 0 0 0 0 0 GPRESSURE: 85000 0 0 0 0 0 0 0 0 0 PRESSAVG: 85000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85000 0 0 0 0 0 0 0 0 0 TIMING: 85000 CPU: 341.116, 0.00395722/step Wall: 341.116, 0.00395722/step, 0.000219846 hours remaining, 109.554688 MB of memory in use. ENERGY: 85000 487.1605 1413.0710 1916.0030 70.7898 -16.9534 -1151.3858 124.4412 0.0000 1748.0379 4591.1641 193.0756 2843.1263 4612.9072 196.1327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85040 0 0 0 0 0 0 0 0 0 GPRESSURE: 85040 0 0 0 0 0 0 0 0 0 PRESSAVG: 85040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85040 0 0 0 0 0 0 0 0 0 TIMING: 85040 CPU: 341.31, 0.00484747/step Wall: 341.31, 0.00484747/step, 0.000215443 hours remaining, 109.554688 MB of memory in use. ENERGY: 85040 471.7979 1382.9677 1912.6684 67.4837 -17.0001 -1147.0039 116.5636 0.0000 1804.8986 4592.3759 199.3561 2787.4773 4616.7589 196.4143 PRESSURE: 85080 0 0 0 0 0 0 0 0 0 GPRESSURE: 85080 0 0 0 0 0 0 0 0 0 PRESSAVG: 85080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85080 0 0 0 0 0 0 0 0 0 TIMING: 85080 CPU: 341.468, 0.00395433/step Wall: 341.468, 0.00395433/step, 0.000131811 hours remaining, 109.554688 MB of memory in use. ENERGY: 85080 494.6778 1399.7284 1895.5486 75.1236 -16.7847 -1150.0460 117.5099 0.0000 1782.1424 4597.9000 196.8426 2815.7577 4619.4000 197.0790 PRESSURE: 85120 0 0 0 0 0 0 0 0 0 GPRESSURE: 85120 0 0 0 0 0 0 0 0 0 PRESSAVG: 85120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85120 0 0 0 0 0 0 0 0 0 TIMING: 85120 CPU: 341.626, 0.00395553/step Wall: 341.626, 0.00395553/step, 8.79006e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 85120 465.2748 1361.4744 1910.2998 71.2056 -17.2073 -1119.9167 121.1552 0.0000 1781.5436 4573.8293 196.7765 2792.2857 4596.1567 196.0830 PRESSURE: 85160 0 0 0 0 0 0 0 0 0 GPRESSURE: 85160 0 0 0 0 0 0 0 0 0 PRESSAVG: 85160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85160 0 0 0 0 0 0 0 0 0 TIMING: 85160 CPU: 341.785, 0.00397378/step Wall: 341.785, 0.00397378/step, 4.41531e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 85160 462.3055 1421.6567 1893.4138 69.8987 -17.3316 -1146.4592 116.7960 0.0000 1776.9247 4577.2047 196.2663 2800.2800 4598.4651 195.7823 PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 PRESSAVG: 85200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85200 0 0 0 0 0 0 0 0 0 TIMING: 85200 CPU: 341.943, 0.0039466/step Wall: 341.943, 0.0039466/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85200 471.1368 1368.2726 1897.8034 73.8510 -17.0268 -1121.5484 123.8515 0.0000 1784.0945 4580.4345 197.0582 2796.3400 4602.1456 194.8301 TCL: Setting parameter langevintemp to 201 TCL: Running for 600 steps PRESSURE: 85200 0 0 0 0 0 0 0 0 0 GPRESSURE: 85200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85200 471.1368 1368.2726 1897.8034 73.8510 -17.0268 -1121.5484 123.8515 0.0000 1784.0653 4580.4053 197.0550 2796.3400 4602.0801 197.0550 PRESSURE: 85240 0 0 0 0 0 0 0 0 0 GPRESSURE: 85240 0 0 0 0 0 0 0 0 0 PRESSAVG: 85240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85240 CPU: 342.107, 0.00395102/step Wall: 342.107, 0.00395102/step, 0.000614603 hours remaining, 109.554688 MB of memory in use. ENERGY: 85240 477.5512 1411.7805 1892.3982 76.0969 -17.0923 -1164.4284 126.2583 0.0000 1790.0636 4592.6281 197.7175 2802.5645 4615.0021 196.5157 PRESSURE: 85280 0 0 0 0 0 0 0 0 0 GPRESSURE: 85280 0 0 0 0 0 0 0 0 0 PRESSAVG: 85280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85280 CPU: 342.265, 0.00395235/step Wall: 342.265, 0.00395235/step, 0.000570896 hours remaining, 109.554688 MB of memory in use. ENERGY: 85280 453.2846 1398.0727 1880.0863 67.5039 -16.5780 -1137.0380 127.3620 0.0000 1825.4795 4598.1731 201.6293 2772.6935 4621.4695 197.9281 PRESSURE: 85320 0 0 0 0 0 0 0 0 0 GPRESSURE: 85320 0 0 0 0 0 0 0 0 0 PRESSAVG: 85320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85320 CPU: 342.423, 0.00395178/step Wall: 342.423, 0.00395178/step, 0.000526903 hours remaining, 109.554688 MB of memory in use. ENERGY: 85320 452.0602 1367.3768 1912.8476 70.6082 -16.7208 -1125.9697 117.5483 0.0000 1832.6167 4610.3674 202.4176 2777.7507 4634.7808 197.8684 PRESSURE: 85360 0 0 0 0 0 0 0 0 0 GPRESSURE: 85360 0 0 0 0 0 0 0 0 0 PRESSAVG: 85360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85360 CPU: 342.581, 0.00395535/step Wall: 342.581, 0.00395535/step, 0.000483431 hours remaining, 109.554688 MB of memory in use. ENERGY: 85360 466.0853 1454.2748 1898.8732 70.2189 -16.5716 -1153.2444 121.1059 0.0000 1774.3724 4615.1146 195.9844 2840.7422 4634.6980 197.8406 PRESSURE: 85400 0 0 0 0 0 0 0 0 0 GPRESSURE: 85400 0 0 0 0 0 0 0 0 0 PRESSAVG: 85400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85400 CPU: 342.74, 0.0039756/step Wall: 342.74, 0.0039756/step, 0.000441733 hours remaining, 109.554688 MB of memory in use. ENERGY: 85400 462.3657 1392.3291 1898.8307 66.0584 -17.0756 -1114.6378 127.4039 0.0000 1793.6767 4608.9510 198.1166 2815.2743 4630.4936 198.2973 PRESSURE: 85440 0 0 0 0 0 0 0 0 0 GPRESSURE: 85440 0 0 0 0 0 0 0 0 0 PRESSAVG: 85440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85440 CPU: 342.898, 0.00395128/step Wall: 342.898, 0.00395128/step, 0.000395128 hours remaining, 109.554688 MB of memory in use. ENERGY: 85440 473.1912 1425.2326 1922.3368 69.5121 -17.2079 -1156.6608 132.1244 0.0000 1784.9380 4633.4665 197.1514 2848.5285 4654.2661 198.3875 PRESSURE: 85480 0 0 0 0 0 0 0 0 0 GPRESSURE: 85480 0 0 0 0 0 0 0 0 0 PRESSAVG: 85480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85480 CPU: 343.056, 0.00395055/step Wall: 343.056, 0.00395052/step, 0.000351158 hours remaining, 109.554688 MB of memory in use. ENERGY: 85480 473.1302 1407.1513 1898.1199 74.8953 -17.4087 -1150.6898 123.0184 0.0000 1816.1039 4624.3206 200.5937 2808.2167 4648.8884 198.8440 PRESSURE: 85520 0 0 0 0 0 0 0 0 0 GPRESSURE: 85520 0 0 0 0 0 0 0 0 0 PRESSAVG: 85520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85520 CPU: 343.215, 0.00395311/step Wall: 343.215, 0.00395313/step, 0.000307466 hours remaining, 109.554688 MB of memory in use. ENERGY: 85520 439.2995 1407.8265 1915.4276 80.3350 -17.0243 -1144.2342 121.8224 0.0000 1823.1113 4626.5638 201.3677 2803.4525 4650.2619 198.6163 PRESSURE: 85560 0 0 0 0 0 0 0 0 0 GPRESSURE: 85560 0 0 0 0 0 0 0 0 0 PRESSAVG: 85560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85560 CPU: 343.373, 0.00395225/step Wall: 343.373, 0.00395225/step, 0.000263483 hours remaining, 109.554688 MB of memory in use. ENERGY: 85560 470.7658 1403.8668 1903.2174 72.6633 -16.3549 -1127.2203 121.8783 0.0000 1783.1284 4611.9448 196.9515 2828.8164 4633.1001 197.8185 PRESSURE: 85600 0 0 0 0 0 0 0 0 0 GPRESSURE: 85600 0 0 0 0 0 0 0 0 0 PRESSAVG: 85600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85600 0 0 0 0 0 0 0 0 0 TIMING: 85600 CPU: 343.531, 0.00395393/step Wall: 343.531, 0.00395393/step, 0.000219663 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 85600 470.3156 1380.5647 1900.7905 66.0780 -16.1929 -1115.1909 135.4812 0.0000 1813.1282 4634.9744 200.2651 2821.8461 4657.6064 198.8711 PRESSURE: 85640 0 0 0 0 0 0 0 0 0 GPRESSURE: 85640 0 0 0 0 0 0 0 0 0 PRESSAVG: 85640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85640 0 0 0 0 0 0 0 0 0 TIMING: 85640 CPU: 343.69, 0.00397675/step Wall: 343.69, 0.00397675/step, 0.000176744 hours remaining, 109.554688 MB of memory in use. ENERGY: 85640 465.4083 1410.6197 1920.9474 72.3638 -16.3241 -1156.6363 136.0890 0.0000 1799.3375 4631.8053 198.7418 2832.4679 4652.4891 198.7931 PRESSURE: 85680 0 0 0 0 0 0 0 0 0 GPRESSURE: 85680 0 0 0 0 0 0 0 0 0 PRESSAVG: 85680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85680 0 0 0 0 0 0 0 0 0 TIMING: 85680 CPU: 343.848, 0.0039522/step Wall: 343.848, 0.0039522/step, 0.00013174 hours remaining, 109.554688 MB of memory in use. ENERGY: 85680 483.7362 1427.5645 1896.0567 74.9891 -17.2149 -1173.7704 129.4837 0.0000 1815.8177 4636.6627 200.5621 2820.8450 4658.9923 198.6461 PRESSURE: 85720 0 0 0 0 0 0 0 0 0 GPRESSURE: 85720 0 0 0 0 0 0 0 0 0 PRESSAVG: 85720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85720 0 0 0 0 0 0 0 0 0 TIMING: 85720 CPU: 344.006, 0.00395145/step Wall: 344.006, 0.00395145/step, 8.781e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 85720 479.9472 1366.5861 1899.4574 68.6033 -17.1694 -1091.2443 114.7387 0.0000 1794.0156 4614.9345 198.1540 2820.9189 4637.2952 198.8403 PRESSURE: 85760 0 0 0 0 0 0 0 0 0 GPRESSURE: 85760 0 0 0 0 0 0 0 0 0 PRESSAVG: 85760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85760 0 0 0 0 0 0 0 0 0 TIMING: 85760 CPU: 344.164, 0.00395035/step Wall: 344.164, 0.00395035/step, 4.38928e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 85760 469.1763 1396.7902 1880.8011 80.9927 -17.0254 -1109.9391 115.9951 0.0000 1790.0545 4606.8454 197.7165 2816.7909 4629.2960 197.9597 PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 PRESSAVG: 85800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85800 0 0 0 0 0 0 0 0 0 TIMING: 85800 CPU: 344.322, 0.00394537/step Wall: 344.322, 0.00394537/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 85800 468.1720 1409.0000 1921.7431 70.7555 -16.2016 -1143.8241 116.4953 0.0000 1790.7762 4616.9163 197.7962 2826.1401 4637.0639 197.8135 TCL: Setting parameter langevintemp to 202 TCL: Running for 600 steps PRESSURE: 85800 0 0 0 0 0 0 0 0 0 GPRESSURE: 85800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 85800 468.1720 1409.0000 1921.7431 70.7555 -16.2016 -1143.8241 116.4953 0.0000 1790.7483 4616.8884 197.7931 2826.1401 4638.4698 197.7931 PRESSURE: 85840 0 0 0 0 0 0 0 0 0 GPRESSURE: 85840 0 0 0 0 0 0 0 0 0 PRESSAVG: 85840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85840 CPU: 344.485, 0.00394892/step Wall: 344.485, 0.00394892/step, 0.000614277 hours remaining, 109.554688 MB of memory in use. ENERGY: 85840 461.8570 1395.8975 1911.1740 81.6674 -16.3416 -1155.5717 129.6666 0.0000 1791.9092 4600.2584 197.9214 2808.3492 4621.9777 198.0931 PRESSURE: 85880 0 0 0 0 0 0 0 0 0 GPRESSURE: 85880 0 0 0 0 0 0 0 0 0 PRESSAVG: 85880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85880 CPU: 344.644, 0.00396795/step Wall: 344.644, 0.00396795/step, 0.000573149 hours remaining, 109.554688 MB of memory in use. ENERGY: 85880 474.5322 1407.5361 1920.3191 77.4548 -15.6440 -1147.8126 131.7753 0.0000 1742.6716 4590.8326 192.4829 2848.1610 4609.4868 195.7720 PRESSURE: 85920 0 0 0 0 0 0 0 0 0 GPRESSURE: 85920 0 0 0 0 0 0 0 0 0 PRESSAVG: 85920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85920 CPU: 344.803, 0.00395932/step Wall: 344.803, 0.00395932/step, 0.00052791 hours remaining, 109.554688 MB of memory in use. ENERGY: 85920 444.3310 1387.2591 1928.0018 76.4273 -15.9931 -1139.1032 116.0685 0.0000 1799.3604 4596.3517 198.7444 2796.9914 4618.8395 196.8699 PRESSURE: 85960 0 0 0 0 0 0 0 0 0 GPRESSURE: 85960 0 0 0 0 0 0 0 0 0 PRESSAVG: 85960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 85960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 85960 CPU: 344.961, 0.00395205/step Wall: 344.961, 0.00395203/step, 0.000483025 hours remaining, 109.554688 MB of memory in use. ENERGY: 85960 481.2137 1365.9490 1913.4220 67.4181 -15.6387 -1120.0008 111.2530 0.0000 1790.4433 4594.0596 197.7594 2803.6163 4616.0079 196.5082 PRESSURE: 86000 0 0 0 0 0 0 0 0 0 GPRESSURE: 86000 0 0 0 0 0 0 0 0 0 PRESSAVG: 86000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86000 CPU: 345.119, 0.00395485/step Wall: 345.119, 0.00395488/step, 0.000439431 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86000 474.3566 1370.9534 1926.0850 67.5469 -16.1406 -1152.7889 114.3318 0.0000 1815.5571 4599.9014 200.5333 2784.3444 4621.7706 197.3096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 86000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 86000 WRITING COORDINATES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 86000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86040 0 0 0 0 0 0 0 0 0 GPRESSURE: 86040 0 0 0 0 0 0 0 0 0 PRESSAVG: 86040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86040 CPU: 345.312, 0.00483922/step Wall: 345.312, 0.00483922/step, 0.000483922 hours remaining, 109.554688 MB of memory in use. ENERGY: 86040 463.3730 1417.1239 1909.5277 75.1068 -16.0258 -1127.2151 114.8429 0.0000 1785.8021 4622.5356 197.2468 2836.7335 4646.0171 198.4478 PRESSURE: 86080 0 0 0 0 0 0 0 0 0 GPRESSURE: 86080 0 0 0 0 0 0 0 0 0 PRESSAVG: 86080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86080 CPU: 345.47, 0.00395223/step Wall: 345.47, 0.00395223/step, 0.000351309 hours remaining, 109.554688 MB of memory in use. ENERGY: 86080 478.3611 1422.1629 1915.8854 77.3040 -16.0867 -1139.7473 116.6802 0.0000 1767.5718 4622.1315 195.2332 2854.5597 4641.4455 199.5841 PRESSURE: 86120 0 0 0 0 0 0 0 0 0 GPRESSURE: 86120 0 0 0 0 0 0 0 0 0 PRESSAVG: 86120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86120 CPU: 345.629, 0.00395235/step Wall: 345.629, 0.00395235/step, 0.000307405 hours remaining, 109.554688 MB of memory in use. ENERGY: 86120 451.4771 1371.8985 1905.2692 75.8726 -17.1811 -1102.9546 116.8453 0.0000 1819.1541 4620.3811 200.9306 2801.2271 4642.5185 198.3251 PRESSURE: 86160 0 0 0 0 0 0 0 0 0 GPRESSURE: 86160 0 0 0 0 0 0 0 0 0 PRESSAVG: 86160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86160 CPU: 345.788, 0.0039762/step Wall: 345.788, 0.0039762/step, 0.00026508 hours remaining, 109.554688 MB of memory in use. ENERGY: 86160 476.6145 1425.7071 1913.5614 78.4218 -17.1309 -1153.4819 119.2444 0.0000 1801.8637 4644.8001 199.0209 2842.9364 4667.6108 198.9229 PRESSURE: 86200 0 0 0 0 0 0 0 0 0 GPRESSURE: 86200 0 0 0 0 0 0 0 0 0 PRESSAVG: 86200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86200 0 0 0 0 0 0 0 0 0 TIMING: 86200 CPU: 345.946, 0.00395275/step Wall: 345.946, 0.00395275/step, 0.000219597 hours remaining, 109.554688 MB of memory in use. ENERGY: 86200 451.6186 1428.5726 1908.6948 69.3703 -16.2527 -1111.7215 125.1547 0.0000 1787.8168 4643.2537 197.4694 2855.4368 4664.6617 199.6686 PRESSURE: 86240 0 0 0 0 0 0 0 0 0 GPRESSURE: 86240 0 0 0 0 0 0 0 0 0 PRESSAVG: 86240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86240 0 0 0 0 0 0 0 0 0 TIMING: 86240 CPU: 346.104, 0.0039514/step Wall: 346.104, 0.0039514/step, 0.000175618 hours remaining, 109.554688 MB of memory in use. ENERGY: 86240 474.0989 1356.7951 1889.4137 78.6649 -16.0437 -1110.2509 123.6857 0.0000 1851.5059 4647.8697 204.5040 2796.3638 4672.8488 199.8619 PRESSURE: 86280 0 0 0 0 0 0 0 0 0 GPRESSURE: 86280 0 0 0 0 0 0 0 0 0 PRESSAVG: 86280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86280 0 0 0 0 0 0 0 0 0 TIMING: 86280 CPU: 346.262, 0.0039503/step Wall: 346.262, 0.0039503/step, 0.000131677 hours remaining, 109.554688 MB of memory in use. ENERGY: 86280 483.2422 1413.2432 1918.6368 70.6171 -16.1054 -1143.0622 128.1266 0.0000 1820.1691 4674.8674 201.0427 2854.6983 4694.5754 201.0175 PRESSURE: 86320 0 0 0 0 0 0 0 0 0 GPRESSURE: 86320 0 0 0 0 0 0 0 0 0 PRESSAVG: 86320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86320 0 0 0 0 0 0 0 0 0 TIMING: 86320 CPU: 346.42, 0.00395368/step Wall: 346.42, 0.00395368/step, 8.78595e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 86320 487.1768 1422.0874 1908.7792 76.3384 -16.7555 -1132.8600 120.1560 0.0000 1820.2297 4685.1519 201.0494 2864.9223 4706.9578 201.0995 PRESSURE: 86360 0 0 0 0 0 0 0 0 0 GPRESSURE: 86360 0 0 0 0 0 0 0 0 0 PRESSAVG: 86360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86360 0 0 0 0 0 0 0 0 0 TIMING: 86360 CPU: 346.578, 0.00395475/step Wall: 346.578, 0.00395475/step, 4.39417e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 86360 473.7854 1430.4737 1911.8091 75.3874 -17.0127 -1129.1972 115.5767 0.0000 1805.2063 4666.0286 199.3901 2860.8223 4687.7322 201.3350 PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 PRESSAVG: 86400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86400 0 0 0 0 0 0 0 0 0 TIMING: 86400 CPU: 346.737, 0.00397037/step Wall: 346.737, 0.00397037/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86400 473.6043 1407.1898 1912.6272 69.8263 -16.4797 -1146.1851 123.6908 0.0000 1810.4851 4634.7587 199.9731 2824.2736 4658.1208 200.4152 TCL: Setting parameter langevintemp to 203 TCL: Running for 600 steps PRESSURE: 86400 0 0 0 0 0 0 0 0 0 GPRESSURE: 86400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86400 473.6043 1407.1898 1912.6272 69.8263 -16.4797 -1146.1851 123.6908 0.0000 1810.4604 4634.7340 199.9704 2824.2736 4657.5653 199.9704 PRESSURE: 86440 0 0 0 0 0 0 0 0 0 GPRESSURE: 86440 0 0 0 0 0 0 0 0 0 PRESSAVG: 86440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86440 CPU: 346.901, 0.00395172/step Wall: 346.901, 0.00395172/step, 0.000614712 hours remaining, 109.554688 MB of memory in use. ENERGY: 86440 487.2527 1405.3723 1893.7065 76.2928 -16.3043 -1147.7230 123.9224 0.0000 1801.6993 4624.2187 199.0027 2822.5194 4646.1711 198.5143 PRESSURE: 86480 0 0 0 0 0 0 0 0 0 GPRESSURE: 86480 0 0 0 0 0 0 0 0 0 PRESSAVG: 86480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86480 CPU: 347.059, 0.00395255/step Wall: 347.059, 0.00395255/step, 0.000570924 hours remaining, 109.554688 MB of memory in use. ENERGY: 86480 466.1461 1398.7973 1902.7219 76.0116 -17.3918 -1143.8781 123.6788 0.0000 1799.9796 4606.0654 198.8128 2806.0858 4629.1391 197.2802 PRESSURE: 86520 0 0 0 0 0 0 0 0 0 GPRESSURE: 86520 0 0 0 0 0 0 0 0 0 PRESSAVG: 86520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86520 CPU: 347.217, 0.00395235/step Wall: 347.217, 0.00395235/step, 0.000526981 hours remaining, 109.554688 MB of memory in use. ENERGY: 86520 446.9906 1416.0079 1892.7031 72.2870 -16.4873 -1125.0539 123.3762 0.0000 1793.3146 4603.1382 198.0766 2809.8236 4626.0333 198.6764 PRESSURE: 86560 0 0 0 0 0 0 0 0 0 GPRESSURE: 86560 0 0 0 0 0 0 0 0 0 PRESSAVG: 86560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86560 CPU: 347.375, 0.00395402/step Wall: 347.375, 0.00395402/step, 0.000483269 hours remaining, 109.554688 MB of memory in use. ENERGY: 86560 481.1984 1423.9584 1891.2562 63.8605 -16.7876 -1151.8206 119.2490 0.0000 1793.5312 4604.4456 198.1005 2810.9144 4624.6590 197.8176 PRESSURE: 86600 0 0 0 0 0 0 0 0 0 GPRESSURE: 86600 0 0 0 0 0 0 0 0 0 PRESSAVG: 86600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86600 CPU: 347.533, 0.00395505/step Wall: 347.533, 0.00395505/step, 0.00043945 hours remaining, 109.554688 MB of memory in use. ENERGY: 86600 481.7473 1401.0940 1889.8382 73.8797 -16.1007 -1141.5810 129.1504 0.0000 1779.5348 4597.5628 196.5546 2818.0280 4619.1622 197.4948 PRESSURE: 86640 0 0 0 0 0 0 0 0 0 GPRESSURE: 86640 0 0 0 0 0 0 0 0 0 PRESSAVG: 86640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86640 CPU: 347.693, 0.0039868/step Wall: 347.693, 0.0039868/step, 0.00039868 hours remaining, 109.554688 MB of memory in use. ENERGY: 86640 486.2458 1427.0641 1892.4018 65.9111 -15.5801 -1147.6803 136.4254 0.0000 1758.7106 4603.4985 194.2545 2844.7878 4624.6896 196.1825 PRESSURE: 86680 0 0 0 0 0 0 0 0 0 GPRESSURE: 86680 0 0 0 0 0 0 0 0 0 PRESSAVG: 86680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86680 CPU: 347.851, 0.0039503/step Wall: 347.851, 0.0039503/step, 0.000351138 hours remaining, 109.554688 MB of memory in use. ENERGY: 86680 479.3081 1383.4677 1906.3982 69.9465 -15.1145 -1135.1554 134.6064 0.0000 1776.8142 4600.2711 196.2541 2823.4570 4621.8935 196.5349 PRESSURE: 86720 0 0 0 0 0 0 0 0 0 GPRESSURE: 86720 0 0 0 0 0 0 0 0 0 PRESSAVG: 86720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86720 CPU: 348.009, 0.00395235/step Wall: 348.009, 0.00395235/step, 0.000307405 hours remaining, 109.554688 MB of memory in use. ENERGY: 86720 478.6818 1414.6246 1902.1525 76.6431 -16.1429 -1139.2933 129.4235 0.0000 1770.0396 4616.1290 195.5058 2846.0894 4638.1640 196.9565 PRESSURE: 86760 0 0 0 0 0 0 0 0 0 GPRESSURE: 86760 0 0 0 0 0 0 0 0 0 PRESSAVG: 86760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 86760 CPU: 348.167, 0.0039524/step Wall: 348.167, 0.0039524/step, 0.000263493 hours remaining, 109.554688 MB of memory in use. ENERGY: 86760 462.5335 1452.6318 1866.9856 68.3439 -16.9421 -1136.0835 121.2828 0.0000 1782.4400 4601.1919 196.8755 2818.7519 4624.1838 197.6190 PRESSURE: 86800 0 0 0 0 0 0 0 0 0 GPRESSURE: 86800 0 0 0 0 0 0 0 0 0 PRESSAVG: 86800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86800 0 0 0 0 0 0 0 0 0 TIMING: 86800 CPU: 348.325, 0.00395637/step Wall: 348.325, 0.00395637/step, 0.000219798 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 86800 467.7031 1420.5556 1877.0533 67.1308 -16.6888 -1116.2051 116.3800 0.0000 1800.6976 4616.6264 198.8921 2815.9288 4637.6011 197.9160 PRESSURE: 86840 0 0 0 0 0 0 0 0 0 GPRESSURE: 86840 0 0 0 0 0 0 0 0 0 PRESSAVG: 86840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86840 0 0 0 0 0 0 0 0 0 TIMING: 86840 CPU: 348.483, 0.00395297/step Wall: 348.483, 0.00395297/step, 0.000175688 hours remaining, 109.554688 MB of memory in use. ENERGY: 86840 478.4274 1423.8101 1872.4006 64.3187 -16.6958 -1129.9482 118.5411 0.0000 1830.4230 4641.2769 202.1753 2810.8539 4663.8385 199.5542 PRESSURE: 86880 0 0 0 0 0 0 0 0 0 GPRESSURE: 86880 0 0 0 0 0 0 0 0 0 PRESSAVG: 86880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86880 0 0 0 0 0 0 0 0 0 TIMING: 86880 CPU: 348.642, 0.0039559/step Wall: 348.642, 0.0039559/step, 0.000131863 hours remaining, 109.554688 MB of memory in use. ENERGY: 86880 463.5843 1394.7974 1907.6194 71.5303 -17.2574 -1117.5865 120.5055 0.0000 1831.1083 4654.3012 202.2510 2823.1929 4677.5101 199.3415 PRESSURE: 86920 0 0 0 0 0 0 0 0 0 GPRESSURE: 86920 0 0 0 0 0 0 0 0 0 PRESSAVG: 86920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86920 0 0 0 0 0 0 0 0 0 TIMING: 86920 CPU: 348.801, 0.00397593/step Wall: 348.801, 0.00397593/step, 8.8354e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 86920 481.7205 1394.3929 1897.1473 66.8957 -16.9110 -1122.7449 124.0398 0.0000 1831.8774 4656.4177 202.3360 2824.5403 4678.9585 200.3819 PRESSURE: 86960 0 0 0 0 0 0 0 0 0 GPRESSURE: 86960 0 0 0 0 0 0 0 0 0 PRESSAVG: 86960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 86960 0 0 0 0 0 0 0 0 0 TIMING: 86960 CPU: 348.959, 0.00395317/step Wall: 348.959, 0.00395315/step, 4.39239e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 86960 467.6415 1470.4210 1902.1529 68.8423 -17.2114 -1153.4690 126.7248 0.0000 1780.7780 4645.8802 196.6919 2865.1022 4667.5002 199.8304 PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 PRESSAVG: 87000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87000 0 0 0 0 0 0 0 0 0 TIMING: 87000 CPU: 349.117, 0.0039481/step Wall: 349.117, 0.00394813/step, 0 hours remaining, 109.554688 MB of memory in use. ENERGY: 87000 476.2694 1390.5761 1906.9928 70.1380 -16.6177 -1108.1389 137.4628 0.0000 1795.7116 4652.3942 198.3414 2856.6826 4675.1542 198.8836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 87000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 87000 WRITING COORDINATES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 87000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 204 TCL: Running for 600 steps PRESSURE: 87000 0 0 0 0 0 0 0 0 0 GPRESSURE: 87000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 87000 476.2694 1390.5761 1906.9928 70.1380 -16.6177 -1108.1389 137.4628 0.0000 1795.6829 4652.3654 198.3382 2856.6826 4674.9968 198.3382 PRESSURE: 87040 0 0 0 0 0 0 0 0 0 GPRESSURE: 87040 0 0 0 0 0 0 0 0 0 PRESSAVG: 87040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87040 CPU: 349.316, 0.0039779/step Wall: 349.316, 0.0039779/step, 0.000618785 hours remaining, 109.554688 MB of memory in use. ENERGY: 87040 485.2870 1420.8191 1908.3321 69.0435 -16.7710 -1158.7592 131.2338 0.0000 1824.2695 4663.4547 201.4956 2839.1852 4685.1474 200.4316 PRESSURE: 87080 0 0 0 0 0 0 0 0 0 GPRESSURE: 87080 0 0 0 0 0 0 0 0 0 PRESSAVG: 87080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87080 CPU: 349.474, 0.0039518/step Wall: 349.474, 0.0039518/step, 0.000570816 hours remaining, 109.554688 MB of memory in use. ENERGY: 87080 466.4457 1410.8507 1898.1791 70.9045 -16.4172 -1116.4192 126.4335 0.0000 1820.5220 4660.4990 201.0817 2839.9770 4680.4203 200.6223 PRESSURE: 87120 0 0 0 0 0 0 0 0 0 GPRESSURE: 87120 0 0 0 0 0 0 0 0 0 PRESSAVG: 87120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87120 CPU: 349.632, 0.0039525/step Wall: 349.632, 0.0039525/step, 0.000527 hours remaining, 109.554688 MB of memory in use. ENERGY: 87120 474.0346 1434.7428 1913.8429 74.6396 -16.4168 -1134.5137 132.2999 0.0000 1777.6837 4656.3130 196.3501 2878.6293 4675.8028 200.4142 PRESSURE: 87160 0 0 0 0 0 0 0 0 0 GPRESSURE: 87160 0 0 0 0 0 0 0 0 0 PRESSAVG: 87160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87160 CPU: 349.791, 0.003975/step Wall: 349.791, 0.00397497/step, 0.00048583 hours remaining, 109.554688 MB of memory in use. ENERGY: 87160 474.6266 1383.4370 1888.5857 75.9748 -15.6721 -1103.2458 133.0032 0.0000 1800.8742 4637.5836 198.9116 2836.7094 4658.5306 200.2860 PRESSURE: 87200 0 0 0 0 0 0 0 0 0 GPRESSURE: 87200 0 0 0 0 0 0 0 0 0 PRESSAVG: 87200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87200 CPU: 349.949, 0.00395565/step Wall: 349.949, 0.00395567/step, 0.000439519 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87200 472.8336 1393.4483 1892.1146 70.7050 -15.2227 -1129.0651 128.3594 0.0000 1828.7080 4641.8810 201.9859 2813.1730 4663.7730 200.1265 PRESSURE: 87240 0 0 0 0 0 0 0 0 0 GPRESSURE: 87240 0 0 0 0 0 0 0 0 0 PRESSAVG: 87240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87240 CPU: 350.107, 0.00395183/step Wall: 350.107, 0.00395183/step, 0.000395183 hours remaining, 109.554688 MB of memory in use. ENERGY: 87240 499.5612 1366.6415 1913.6829 76.1954 -15.8626 -1157.2142 134.1070 0.0000 1824.1677 4641.2789 201.4844 2817.1112 4666.3400 197.8416 PRESSURE: 87280 0 0 0 0 0 0 0 0 0 GPRESSURE: 87280 0 0 0 0 0 0 0 0 0 PRESSAVG: 87280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87280 CPU: 350.265, 0.0039487/step Wall: 350.265, 0.0039487/step, 0.000350996 hours remaining, 109.554688 MB of memory in use. ENERGY: 87280 457.6798 1386.3963 1893.5418 81.7306 -15.4935 -1121.8603 128.1916 0.0000 1850.0513 4660.2376 204.3433 2810.1863 4684.7186 200.3562 PRESSURE: 87320 0 0 0 0 0 0 0 0 0 GPRESSURE: 87320 0 0 0 0 0 0 0 0 0 PRESSAVG: 87320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87320 CPU: 350.423, 0.0039518/step Wall: 350.423, 0.0039518/step, 0.000307362 hours remaining, 109.554688 MB of memory in use. ENERGY: 87320 471.4525 1404.3525 1919.1408 79.1062 -16.4217 -1156.3297 130.2612 0.0000 1827.0233 4658.5851 201.7998 2831.5617 4679.8965 200.6083 PRESSURE: 87360 0 0 0 0 0 0 0 0 0 GPRESSURE: 87360 0 0 0 0 0 0 0 0 0 PRESSAVG: 87360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87360 CPU: 350.581, 0.00395499/step Wall: 350.581, 0.00395499/step, 0.000263666 hours remaining, 109.554688 MB of memory in use. ENERGY: 87360 491.7805 1418.5255 1895.5731 67.8616 -16.5433 -1115.0394 125.2503 0.0000 1812.4411 4679.8495 200.1892 2867.4084 4700.6284 200.7557 PRESSURE: 87400 0 0 0 0 0 0 0 0 0 GPRESSURE: 87400 0 0 0 0 0 0 0 0 0 PRESSAVG: 87400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87400 0 0 0 0 0 0 0 0 0 TIMING: 87400 CPU: 350.741, 0.00397615/step Wall: 350.741, 0.00397615/step, 0.000220897 hours remaining, 109.554688 MB of memory in use. ENERGY: 87400 477.9530 1425.2306 1902.3795 62.7689 -16.2192 -1133.0792 111.2386 0.0000 1835.4105 4665.6826 202.7262 2830.2722 4687.3042 201.4085 PRESSURE: 87440 0 0 0 0 0 0 0 0 0 GPRESSURE: 87440 0 0 0 0 0 0 0 0 0 PRESSAVG: 87440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87440 0 0 0 0 0 0 0 0 0 TIMING: 87440 CPU: 350.899, 0.0039518/step Wall: 350.899, 0.0039518/step, 0.000175636 hours remaining, 109.554688 MB of memory in use. ENERGY: 87440 484.2378 1410.3296 1908.0370 75.4335 -16.4264 -1129.6867 131.0041 0.0000 1783.8755 4646.8045 197.0340 2862.9290 4666.9884 200.8469 PRESSURE: 87480 0 0 0 0 0 0 0 0 0 GPRESSURE: 87480 0 0 0 0 0 0 0 0 0 PRESSAVG: 87480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87480 0 0 0 0 0 0 0 0 0 TIMING: 87480 CPU: 351.057, 0.00395195/step Wall: 351.057, 0.00395195/step, 0.000131732 hours remaining, 109.554688 MB of memory in use. ENERGY: 87480 454.0124 1407.9326 1902.4923 72.2081 -16.8275 -1127.4587 127.4587 0.0000 1823.2184 4643.0364 201.3795 2819.8181 4667.3214 199.0005 PRESSURE: 87520 0 0 0 0 0 0 0 0 0 GPRESSURE: 87520 0 0 0 0 0 0 0 0 0 PRESSAVG: 87520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87520 0 0 0 0 0 0 0 0 0 TIMING: 87520 CPU: 351.215, 0.00394962/step Wall: 351.215, 0.00394962/step, 8.77694e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 87520 501.8563 1397.8323 1887.6231 67.9445 -16.6862 -1149.5789 133.8479 0.0000 1828.6634 4651.5025 201.9810 2822.8391 4673.7506 200.3587 PRESSURE: 87560 0 0 0 0 0 0 0 0 0 GPRESSURE: 87560 0 0 0 0 0 0 0 0 0 PRESSAVG: 87560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87560 0 0 0 0 0 0 0 0 0 TIMING: 87560 CPU: 351.373, 0.00395033/step Wall: 351.373, 0.00395033/step, 4.38925e-05 hours remaining, 109.554688 MB of memory in use. ENERGY: 87560 486.0622 1400.0447 1909.1392 74.2322 -16.0904 -1146.1976 131.3372 0.0000 1799.3297 4637.8572 198.7410 2838.5276 4659.5422 199.3932 PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 PRESSAVG: 87600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87600 0 0 0 0 0 0 0 0 0 TIMING: 87600 CPU: 351.53, 0.0039452/step Wall: 351.53, 0.0039452/step, 0 hours remaining, 109.554688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87600 462.3262 1429.6330 1893.1323 62.4347 -17.0839 -1123.4074 120.6122 0.0000 1826.2858 4653.9329 201.7184 2827.6471 4677.0436 199.5841 TCL: Setting parameter langevintemp to 205 TCL: Running for 600 steps PRESSURE: 87600 0 0 0 0 0 0 0 0 0 GPRESSURE: 87600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 87600 462.3262 1429.6330 1893.1323 62.4347 -17.0839 -1123.4074 120.6122 0.0000 1826.2571 4653.9042 201.7152 2827.6471 4676.5389 201.7152 PRESSURE: 87640 0 0 0 0 0 0 0 0 0 GPRESSURE: 87640 0 0 0 0 0 0 0 0 0 PRESSAVG: 87640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87640 CPU: 351.695, 0.00397421/step Wall: 351.695, 0.00397421/step, 0.00061821 hours remaining, 109.554688 MB of memory in use. ENERGY: 87640 480.6228 1419.2357 1883.5673 76.8676 -17.1007 -1152.6579 122.1450 0.0000 1824.0184 4636.6983 201.4679 2812.6799 4658.8994 199.1078 PRESSURE: 87680 0 0 0 0 0 0 0 0 0 GPRESSURE: 87680 0 0 0 0 0 0 0 0 0 PRESSAVG: 87680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87680 CPU: 351.853, 0.00395267/step Wall: 351.853, 0.00395267/step, 0.000570941 hours remaining, 109.554688 MB of memory in use. ENERGY: 87680 479.5946 1380.5440 1914.2974 73.4032 -16.7096 -1118.9354 131.5705 0.0000 1781.5486 4625.3133 196.7770 2843.7646 4647.1101 197.9911 PRESSURE: 87720 0 0 0 0 0 0 0 0 0 GPRESSURE: 87720 0 0 0 0 0 0 0 0 0 PRESSAVG: 87720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87720 CPU: 352.011, 0.00395167/step Wall: 352.011, 0.00395167/step, 0.00052689 hours remaining, 109.554688 MB of memory in use. ENERGY: 87720 477.0784 1376.4156 1915.4300 72.4305 -16.4246 -1122.6027 123.7328 0.0000 1820.1390 4646.1991 201.0394 2826.0601 4668.3033 197.8825 PRESSURE: 87760 0 0 0 0 0 0 0 0 0 GPRESSURE: 87760 0 0 0 0 0 0 0 0 0 PRESSAVG: 87760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87760 CPU: 352.169, 0.00395045/step Wall: 352.169, 0.00395045/step, 0.000482833 hours remaining, 109.558594 MB of memory in use. ENERGY: 87760 467.4170 1432.2198 1896.6899 64.1753 -16.6014 -1139.9761 114.0685 0.0000 1835.6690 4653.6621 202.7548 2817.9931 4675.0585 200.1547 PRESSURE: 87800 0 0 0 0 0 0 0 0 0 GPRESSURE: 87800 0 0 0 0 0 0 0 0 0 PRESSAVG: 87800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87800 CPU: 352.327, 0.003953/step Wall: 352.327, 0.003953/step, 0.000439222 hours remaining, 109.558594 MB of memory in use. ENERGY: 87800 461.2275 1441.2129 1892.9901 70.1028 -16.7756 -1110.3814 115.2635 0.0000 1805.4339 4659.0736 199.4152 2853.6397 4679.6629 201.0942 PRESSURE: 87840 0 0 0 0 0 0 0 0 0 GPRESSURE: 87840 0 0 0 0 0 0 0 0 0 PRESSAVG: 87840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87840 CPU: 352.486, 0.00395393/step Wall: 352.486, 0.00395393/step, 0.000395393 hours remaining, 109.558594 MB of memory in use. ENERGY: 87840 498.1636 1457.7349 1889.9208 69.3879 -16.4168 -1157.1043 126.3270 0.0000 1809.6790 4677.6921 199.8841 2868.0131 4696.3972 200.6870 PRESSURE: 87880 0 0 0 0 0 0 0 0 0 GPRESSURE: 87880 0 0 0 0 0 0 0 0 0 PRESSAVG: 87880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87880 CPU: 352.644, 0.00395485/step Wall: 352.644, 0.00395485/step, 0.000351542 hours remaining, 109.558594 MB of memory in use. ENERGY: 87880 467.3262 1426.1458 1884.1702 73.2828 -15.9003 -1130.9710 126.2466 0.0000 1844.8248 4675.1252 203.7660 2830.3004 4696.3008 202.3475 PRESSURE: 87920 0 0 0 0 0 0 0 0 0 GPRESSURE: 87920 0 0 0 0 0 0 0 0 0 PRESSAVG: 87920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87920 CPU: 352.803, 0.00397047/step Wall: 352.803, 0.00397047/step, 0.000308815 hours remaining, 109.558594 MB of memory in use. ENERGY: 87920 485.1580 1465.7878 1917.0263 69.3441 -15.7265 -1171.8774 127.0725 0.0000 1803.3678 4680.1526 199.1870 2876.7848 4701.4276 201.1964 PRESSURE: 87960 0 0 0 0 0 0 0 0 0 GPRESSURE: 87960 0 0 0 0 0 0 0 0 0 PRESSAVG: 87960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 87960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 87960 CPU: 352.961, 0.00395032/step Wall: 352.961, 0.00395032/step, 0.000263355 hours remaining, 109.558594 MB of memory in use. ENERGY: 87960 513.6154 1408.4835 1899.9399 70.2464 -16.7217 -1122.6300 125.4106 0.0000 1817.9696 4696.3136 200.7998 2878.3441 4719.2357 201.4815 PRESSURE: 88000 0 0 0 0 0 0 0 0 0 GPRESSURE: 88000 0 0 0 0 0 0 0 0 0 PRESSAVG: 88000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88000 0 0 0 0 0 0 0 0 0 TIMING: 88000 CPU: 353.119, 0.0039575/step Wall: 353.119, 0.0039575/step, 0.000219861 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88000 512.8861 1410.3143 1877.2036 64.5487 -15.9466 -1117.8616 132.5990 0.0000 1842.0604 4705.8040 203.4607 2863.7435 4728.9827 203.2181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 88000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 88000 WRITING COORDINATES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 88000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 88040 0 0 0 0 0 0 0 0 0 GPRESSURE: 88040 0 0 0 0 0 0 0 0 0 PRESSAVG: 88040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88040 0 0 0 0 0 0 0 0 0 TIMING: 88040 CPU: 353.312, 0.00482222/step Wall: 353.312, 0.00482222/step, 0.000214321 hours remaining, 109.558594 MB of memory in use. ENERGY: 88040 480.1308 1454.5484 1893.5121 86.1219 -16.6437 -1141.8494 128.7703 0.0000 1811.2958 4695.8862 200.0627 2884.5904 4717.9544 201.9460 PRESSURE: 88080 0 0 0 0 0 0 0 0 0 GPRESSURE: 88080 0 0 0 0 0 0 0 0 0 PRESSAVG: 88080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88080 0 0 0 0 0 0 0 0 0 TIMING: 88080 CPU: 353.47, 0.00395398/step Wall: 353.47, 0.00395398/step, 0.000131799 hours remaining, 109.558594 MB of memory in use. ENERGY: 88080 491.9183 1402.8838 1914.2089 75.5969 -16.2795 -1105.4393 127.7190 0.0000 1816.8135 4707.4216 200.6721 2890.6081 4730.3857 201.6902 PRESSURE: 88120 0 0 0 0 0 0 0 0 0 GPRESSURE: 88120 0 0 0 0 0 0 0 0 0 PRESSAVG: 88120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88120 0 0 0 0 0 0 0 0 0 TIMING: 88120 CPU: 353.628, 0.00395737/step Wall: 353.628, 0.00395737/step, 8.79416e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 88120 506.0993 1411.1889 1896.9825 72.4424 -16.6740 -1141.2294 122.7042 0.0000 1869.2499 4720.7637 206.4639 2851.5139 4743.0894 203.8948 LDB: ============= START OF LOAD BALANCING ============== 356.159 LDB: ============== END OF LOAD BALANCING =============== 356.159 LDB: =============== DONE WITH MIGRATION ================ 356.159 PRESSURE: 88160 0 0 0 0 0 0 0 0 0 GPRESSURE: 88160 0 0 0 0 0 0 0 0 0 PRESSAVG: 88160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88160 0 0 0 0 0 0 0 0 0 TIMING: 88160 CPU: 353.788, 0.00398418/step Wall: 353.788, 0.00398418/step, 4.42686e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 88160 499.0715 1441.9918 1893.5827 72.6395 -15.6703 -1131.3312 123.0288 0.0000 1837.8211 4721.1337 202.9925 2883.3126 4742.9410 203.5722 PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 PRESSAVG: 88200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88200 0 0 0 0 0 0 0 0 0 TIMING: 88200 CPU: 353.946, 0.00395463/step Wall: 353.946, 0.00395463/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 88200 517.4575 1436.4583 1893.2253 75.2328 -16.1068 -1146.3052 127.7847 0.0000 1829.9920 4717.7386 202.1277 2887.7466 4739.7741 204.9777 TCL: Setting parameter langevintemp to 206 TCL: Running for 600 steps PRESSURE: 88200 0 0 0 0 0 0 0 0 0 GPRESSURE: 88200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 88200 517.4575 1436.4583 1893.2253 75.2328 -16.1068 -1146.3052 127.7847 0.0000 1829.9628 4717.7094 202.1245 2887.7466 4739.2350 202.1245 PRESSURE: 88240 0 0 0 0 0 0 0 0 0 GPRESSURE: 88240 0 0 0 0 0 0 0 0 0 PRESSAVG: 88240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88240 CPU: 354.11, 0.00395845/step Wall: 354.11, 0.00395845/step, 0.000615759 hours remaining, 109.558594 MB of memory in use. ENERGY: 88240 493.1567 1429.1976 1914.3437 76.1000 -16.7589 -1117.8596 131.0254 0.0000 1818.1219 4727.3268 200.8166 2909.2050 4748.8879 202.7867 LDB: ============= START OF LOAD BALANCING ============== 356.557 LDB: ============== END OF LOAD BALANCING =============== 356.557 LDB: =============== DONE WITH MIGRATION ================ 356.557 PRESSURE: 88280 0 0 0 0 0 0 0 0 0 GPRESSURE: 88280 0 0 0 0 0 0 0 0 0 PRESSAVG: 88280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88280 CPU: 354.268, 0.0039571/step Wall: 354.268, 0.00395707/step, 0.000571577 hours remaining, 109.558594 MB of memory in use. ENERGY: 88280 491.8045 1447.7207 1883.7420 70.1908 -16.0862 -1155.6908 124.7905 0.0000 1861.4043 4707.8757 205.5973 2846.4714 4732.5003 204.4596 PRESSURE: 88320 0 0 0 0 0 0 0 0 0 GPRESSURE: 88320 0 0 0 0 0 0 0 0 0 PRESSAVG: 88320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88320 CPU: 354.426, 0.00395197/step Wall: 354.426, 0.003952/step, 0.000526933 hours remaining, 109.558594 MB of memory in use. ENERGY: 88320 469.1313 1399.6032 1916.8738 78.5181 -15.5898 -1092.5288 123.5424 0.0000 1842.7056 4722.2557 203.5320 2879.5501 4746.4390 203.5948 PRESSURE: 88360 0 0 0 0 0 0 0 0 0 GPRESSURE: 88360 0 0 0 0 0 0 0 0 0 PRESSAVG: 88360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88360 CPU: 354.585, 0.0039577/step Wall: 354.585, 0.0039577/step, 0.000483719 hours remaining, 109.558594 MB of memory in use. ENERGY: 88360 496.8586 1421.9650 1919.4391 73.3204 -16.0423 -1155.3217 127.9594 0.0000 1850.8980 4719.0764 204.4368 2868.1784 4740.3639 202.6407 PRESSURE: 88400 0 0 0 0 0 0 0 0 0 GPRESSURE: 88400 0 0 0 0 0 0 0 0 0 PRESSAVG: 88400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88400 CPU: 354.744, 0.0039783/step Wall: 354.744, 0.0039783/step, 0.000442033 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88400 488.7577 1418.2183 1888.3578 67.1529 -17.2913 -1132.1411 124.6715 0.0000 1859.6436 4697.3695 205.4028 2837.7258 4721.7910 203.7716 PRESSURE: 88440 0 0 0 0 0 0 0 0 0 GPRESSURE: 88440 0 0 0 0 0 0 0 0 0 PRESSAVG: 88440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88440 CPU: 354.902, 0.0039521/step Wall: 354.902, 0.0039521/step, 0.00039521 hours remaining, 109.558594 MB of memory in use. ENERGY: 88440 496.9661 1400.3292 1902.5435 67.7267 -17.6741 -1130.7503 137.0891 0.0000 1840.6314 4696.8617 203.3029 2856.2303 4720.2899 202.5161 PRESSURE: 88480 0 0 0 0 0 0 0 0 0 GPRESSURE: 88480 0 0 0 0 0 0 0 0 0 PRESSAVG: 88480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88480 CPU: 355.06, 0.00395077/step Wall: 355.06, 0.00395077/step, 0.00035118 hours remaining, 109.558594 MB of memory in use. ENERGY: 88480 495.5726 1397.4910 1907.2837 63.9425 -16.7504 -1107.6841 133.4579 0.0000 1821.9142 4695.2274 201.2355 2873.3132 4719.0821 201.3966 PRESSURE: 88520 0 0 0 0 0 0 0 0 0 GPRESSURE: 88520 0 0 0 0 0 0 0 0 0 PRESSAVG: 88520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88520 CPU: 355.218, 0.00395123/step Wall: 355.218, 0.00395123/step, 0.000307318 hours remaining, 109.558594 MB of memory in use. ENERGY: 88520 491.9066 1424.2764 1920.6694 66.2502 -16.7236 -1153.7644 129.4667 0.0000 1847.8096 4709.8909 204.0957 2862.0813 4735.1969 202.2531 PRESSURE: 88560 0 0 0 0 0 0 0 0 0 GPRESSURE: 88560 0 0 0 0 0 0 0 0 0 PRESSAVG: 88560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88560 CPU: 355.376, 0.00395065/step Wall: 355.376, 0.00395065/step, 0.000263377 hours remaining, 109.558594 MB of memory in use. ENERGY: 88560 488.6633 1405.6233 1919.5506 69.7385 -15.7966 -1112.3168 119.4564 0.0000 1836.4507 4711.3694 202.8411 2874.9188 4735.4201 201.9747 PRESSURE: 88600 0 0 0 0 0 0 0 0 0 GPRESSURE: 88600 0 0 0 0 0 0 0 0 0 PRESSAVG: 88600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88600 0 0 0 0 0 0 0 0 0 TIMING: 88600 CPU: 355.535, 0.00397897/step Wall: 355.535, 0.00397897/step, 0.000221054 hours remaining, 109.558594 MB of memory in use. ENERGY: 88600 463.7674 1431.5971 1937.5644 83.7923 -16.3383 -1151.0244 118.3689 0.0000 1829.5573 4697.2847 202.0797 2867.7274 4721.7814 202.5068 PRESSURE: 88640 0 0 0 0 0 0 0 0 0 GPRESSURE: 88640 0 0 0 0 0 0 0 0 0 PRESSAVG: 88640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88640 0 0 0 0 0 0 0 0 0 TIMING: 88640 CPU: 355.694, 0.00398278/step Wall: 355.694, 0.00398278/step, 0.000177012 hours remaining, 109.558594 MB of memory in use. ENERGY: 88640 468.1629 1405.7680 1937.0862 74.0579 -17.0833 -1135.7549 123.6047 0.0000 1837.8804 4693.7220 202.9990 2855.8415 4717.7233 202.4707 PRESSURE: 88680 0 0 0 0 0 0 0 0 0 GPRESSURE: 88680 0 0 0 0 0 0 0 0 0 PRESSAVG: 88680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88680 0 0 0 0 0 0 0 0 0 TIMING: 88680 CPU: 355.853, 0.00395693/step Wall: 355.853, 0.00395693/step, 0.000131898 hours remaining, 109.558594 MB of memory in use. ENERGY: 88680 475.6251 1452.8621 1914.3543 82.2671 -16.9079 -1152.6115 128.5680 0.0000 1828.0505 4712.2076 201.9133 2884.1571 4733.7359 203.5506 PRESSURE: 88720 0 0 0 0 0 0 0 0 0 GPRESSURE: 88720 0 0 0 0 0 0 0 0 0 PRESSAVG: 88720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88720 0 0 0 0 0 0 0 0 0 TIMING: 88720 CPU: 356.011, 0.0039554/step Wall: 356.011, 0.0039554/step, 8.78978e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 88720 480.0374 1405.2883 1933.9268 74.6541 -16.1365 -1145.4586 130.9907 0.0000 1843.4638 4706.7660 203.6157 2863.3022 4730.5880 203.8093 PRESSURE: 88760 0 0 0 0 0 0 0 0 0 GPRESSURE: 88760 0 0 0 0 0 0 0 0 0 PRESSAVG: 88760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88760 0 0 0 0 0 0 0 0 0 TIMING: 88760 CPU: 356.169, 0.00395367/step Wall: 356.169, 0.00395367/step, 4.39297e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 88760 491.5502 1436.7610 1902.1979 80.0080 -16.9582 -1157.3012 122.2284 0.0000 1850.1748 4708.6609 204.3570 2858.4861 4731.5810 203.8265 PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 PRESSAVG: 88800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88800 0 0 0 0 0 0 0 0 0 TIMING: 88800 CPU: 356.327, 0.00394963/step Wall: 356.327, 0.00394963/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88800 478.6400 1423.5065 1892.5921 76.2457 -16.5885 -1125.3886 123.7894 0.0000 1861.9071 4714.7036 205.6528 2852.7965 4737.3558 203.6660 TCL: Setting parameter langevintemp to 207 TCL: Running for 600 steps PRESSURE: 88800 0 0 0 0 0 0 0 0 0 GPRESSURE: 88800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 88800 478.6400 1423.5065 1892.5921 76.2457 -16.5885 -1125.3886 123.7894 0.0000 1861.8795 4714.6760 205.6498 2852.7965 4737.5156 205.6498 PRESSURE: 88840 0 0 0 0 0 0 0 0 0 GPRESSURE: 88840 0 0 0 0 0 0 0 0 0 PRESSAVG: 88840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88840 CPU: 356.491, 0.00395553/step Wall: 356.491, 0.00395553/step, 0.000615304 hours remaining, 109.558594 MB of memory in use. ENERGY: 88840 471.3467 1421.9433 1889.4577 81.6453 -17.3106 -1125.5689 123.6887 0.0000 1858.9664 4704.1686 205.3280 2845.2021 4727.7573 203.1731 PRESSURE: 88880 0 0 0 0 0 0 0 0 0 GPRESSURE: 88880 0 0 0 0 0 0 0 0 0 PRESSAVG: 88880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88880 CPU: 356.649, 0.00396068/step Wall: 356.649, 0.00396068/step, 0.000572098 hours remaining, 109.558594 MB of memory in use. ENERGY: 88880 457.9882 1428.1294 1895.6372 77.6180 -17.1154 -1124.7402 125.5648 0.0000 1869.0279 4712.1100 206.4393 2843.0820 4736.9596 202.7061 PRESSURE: 88920 0 0 0 0 0 0 0 0 0 GPRESSURE: 88920 0 0 0 0 0 0 0 0 0 PRESSAVG: 88920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88920 CPU: 356.808, 0.00397963/step Wall: 356.808, 0.00397963/step, 0.000530617 hours remaining, 109.558594 MB of memory in use. ENERGY: 88920 478.6154 1422.4020 1910.5103 69.2352 -17.4924 -1124.4647 129.5217 0.0000 1863.5309 4731.8585 205.8322 2868.3276 4755.4369 203.0210 PRESSURE: 88960 0 0 0 0 0 0 0 0 0 GPRESSURE: 88960 0 0 0 0 0 0 0 0 0 PRESSAVG: 88960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 88960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 88960 CPU: 356.967, 0.00396045/step Wall: 356.967, 0.00396042/step, 0.000484052 hours remaining, 109.558594 MB of memory in use. ENERGY: 88960 478.3102 1453.7472 1884.7222 63.9492 -17.3150 -1131.3967 130.9254 0.0000 1872.1155 4735.0578 206.7804 2862.9424 4757.8610 204.5382 PRESSURE: 89000 0 0 0 0 0 0 0 0 0 GPRESSURE: 89000 0 0 0 0 0 0 0 0 0 PRESSAVG: 89000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89000 CPU: 357.125, 0.00396107/step Wall: 357.125, 0.0039611/step, 0.000440122 hours remaining, 109.558594 MB of memory in use. ENERGY: 89000 478.9436 1429.9961 1891.4323 72.5281 -16.4841 -1106.2038 137.3508 0.0000 1863.2662 4750.8292 205.8029 2887.5630 4774.9175 205.4310 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 89000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 89000 WRITING COORDINATES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 89000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 89040 0 0 0 0 0 0 0 0 0 GPRESSURE: 89040 0 0 0 0 0 0 0 0 0 PRESSAVG: 89040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89040 CPU: 357.344, 0.00547652/step Wall: 357.344, 0.00547652/step, 0.000547652 hours remaining, 109.558594 MB of memory in use. ENERGY: 89040 507.0302 1468.2732 1900.7295 71.3618 -16.6425 -1134.6216 136.1369 0.0000 1809.4413 4741.7087 199.8578 2932.2674 4762.1345 203.6636 PRESSURE: 89080 0 0 0 0 0 0 0 0 0 GPRESSURE: 89080 0 0 0 0 0 0 0 0 0 PRESSAVG: 89080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89080 CPU: 357.503, 0.00395403/step Wall: 357.503, 0.00395403/step, 0.000351469 hours remaining, 109.558594 MB of memory in use. ENERGY: 89080 490.0914 1434.5474 1905.3722 75.5333 -17.1350 -1162.2974 126.7127 0.0000 1883.7289 4736.5535 208.0631 2852.8245 4761.6602 205.3061 PRESSURE: 89120 0 0 0 0 0 0 0 0 0 GPRESSURE: 89120 0 0 0 0 0 0 0 0 0 PRESSAVG: 89120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89120 CPU: 357.661, 0.0039567/step Wall: 357.661, 0.0039567/step, 0.000307743 hours remaining, 109.558594 MB of memory in use. ENERGY: 89120 477.4598 1408.1596 1935.0047 70.7148 -16.3607 -1143.9921 119.3246 0.0000 1884.2432 4734.5540 208.1199 2850.3108 4762.1329 204.6717 PRESSURE: 89160 0 0 0 0 0 0 0 0 0 GPRESSURE: 89160 0 0 0 0 0 0 0 0 0 PRESSAVG: 89160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89160 CPU: 357.82, 0.00397177/step Wall: 357.82, 0.00397177/step, 0.000264785 hours remaining, 109.558594 MB of memory in use. ENERGY: 89160 487.2110 1421.3508 1938.8858 70.6456 -16.4735 -1154.7534 118.7769 0.0000 1869.3863 4735.0296 206.4789 2865.6432 4758.9248 205.3280 PRESSURE: 89200 0 0 0 0 0 0 0 0 0 GPRESSURE: 89200 0 0 0 0 0 0 0 0 0 PRESSAVG: 89200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89200 0 0 0 0 0 0 0 0 0 TIMING: 89200 CPU: 357.978, 0.00395393/step Wall: 357.978, 0.00395393/step, 0.000219663 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89200 494.4378 1408.7456 1939.9734 73.8089 -15.3945 -1151.1489 123.3765 0.0000 1858.5176 4732.3164 205.2784 2873.7988 4755.1655 205.2116 PRESSURE: 89240 0 0 0 0 0 0 0 0 0 GPRESSURE: 89240 0 0 0 0 0 0 0 0 0 PRESSAVG: 89240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89240 0 0 0 0 0 0 0 0 0 TIMING: 89240 CPU: 358.136, 0.00395147/step Wall: 358.136, 0.00395145/step, 0.00017562 hours remaining, 109.558594 MB of memory in use. ENERGY: 89240 505.0222 1419.6922 1925.8396 71.0605 -15.5773 -1147.8606 125.2757 0.0000 1867.6476 4751.0999 206.2869 2883.4523 4773.4251 204.5887 PRESSURE: 89280 0 0 0 0 0 0 0 0 0 GPRESSURE: 89280 0 0 0 0 0 0 0 0 0 PRESSAVG: 89280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89280 0 0 0 0 0 0 0 0 0 TIMING: 89280 CPU: 358.294, 0.00395312/step Wall: 358.294, 0.00395315/step, 0.000131772 hours remaining, 109.558594 MB of memory in use. ENERGY: 89280 490.8966 1466.0899 1914.5599 72.5239 -17.2218 -1113.4186 128.1670 0.0000 1819.3635 4760.9604 200.9538 2941.5969 4782.8825 204.6638 PRESSURE: 89320 0 0 0 0 0 0 0 0 0 GPRESSURE: 89320 0 0 0 0 0 0 0 0 0 PRESSAVG: 89320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89320 0 0 0 0 0 0 0 0 0 TIMING: 89320 CPU: 358.452, 0.00395826/step Wall: 358.452, 0.00395826/step, 8.79612e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 89320 495.6283 1475.0722 1913.9832 72.3629 -17.2934 -1145.7601 131.2225 0.0000 1829.0292 4754.2448 202.0214 2925.2156 4775.3955 204.7698 PRESSURE: 89360 0 0 0 0 0 0 0 0 0 GPRESSURE: 89360 0 0 0 0 0 0 0 0 0 PRESSAVG: 89360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89360 0 0 0 0 0 0 0 0 0 TIMING: 89360 CPU: 358.611, 0.0039571/step Wall: 358.611, 0.0039571/step, 4.39678e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 89360 488.3209 1470.7792 1915.2879 80.2691 -15.8594 -1150.0583 144.8759 0.0000 1820.5250 4754.1404 201.0821 2933.6153 4775.8555 205.5481 PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 PRESSAVG: 89400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89400 0 0 0 0 0 0 0 0 0 TIMING: 89400 CPU: 358.769, 0.00397025/step Wall: 358.769, 0.00397025/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 89400 505.1296 1407.6362 1926.2002 76.8070 -15.9696 -1141.8138 140.1083 0.0000 1855.5119 4753.6097 204.9465 2898.0978 4775.7163 204.0034 TCL: Setting parameter langevintemp to 208 TCL: Running for 600 steps PRESSURE: 89400 0 0 0 0 0 0 0 0 0 GPRESSURE: 89400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 89400 505.1296 1407.6362 1926.2002 76.8070 -15.9696 -1141.8138 140.1083 0.0000 1855.4823 4753.5802 204.9432 2898.0978 4775.9560 204.9432 PRESSURE: 89440 0 0 0 0 0 0 0 0 0 GPRESSURE: 89440 0 0 0 0 0 0 0 0 0 PRESSAVG: 89440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89440 CPU: 358.933, 0.00394995/step Wall: 358.933, 0.00394995/step, 0.000614436 hours remaining, 109.558594 MB of memory in use. ENERGY: 89440 496.3239 1430.1225 1921.7326 79.8574 -16.6708 -1118.0750 132.2742 0.0000 1814.2665 4739.8313 200.3908 2925.5648 4760.2595 205.1304 PRESSURE: 89480 0 0 0 0 0 0 0 0 0 GPRESSURE: 89480 0 0 0 0 0 0 0 0 0 PRESSAVG: 89480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89480 CPU: 359.091, 0.00395088/step Wall: 359.091, 0.00395088/step, 0.000570682 hours remaining, 109.558594 MB of memory in use. ENERGY: 89480 493.1671 1440.5322 1913.4439 76.0055 -15.9690 -1135.2373 136.4909 0.0000 1850.3722 4758.8054 204.3788 2908.4332 4780.6675 204.7318 PRESSURE: 89520 0 0 0 0 0 0 0 0 0 GPRESSURE: 89520 0 0 0 0 0 0 0 0 0 PRESSAVG: 89520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89520 CPU: 359.249, 0.00395443/step Wall: 359.249, 0.00395443/step, 0.000527257 hours remaining, 109.558594 MB of memory in use. ENERGY: 89520 471.4702 1451.0129 1917.1020 77.0179 -15.9377 -1142.9457 136.2886 0.0000 1864.1988 4758.2069 205.9059 2894.0082 4780.9049 205.8319 PRESSURE: 89560 0 0 0 0 0 0 0 0 0 GPRESSURE: 89560 0 0 0 0 0 0 0 0 0 PRESSAVG: 89560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89560 CPU: 359.407, 0.00395205/step Wall: 359.407, 0.00395205/step, 0.000483028 hours remaining, 109.558594 MB of memory in use. ENERGY: 89560 482.2811 1427.3931 1908.1948 78.9175 -16.6592 -1116.4564 133.7268 0.0000 1843.0642 4740.4619 203.5716 2897.3977 4764.5379 204.4806 PRESSURE: 89600 0 0 0 0 0 0 0 0 0 GPRESSURE: 89600 0 0 0 0 0 0 0 0 0 PRESSAVG: 89600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89600 CPU: 359.566, 0.0039535/step Wall: 359.566, 0.0039535/step, 0.000439278 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 89600 520.2053 1397.9976 1901.2925 74.9983 -17.1431 -1116.7261 128.9181 0.0000 1860.5976 4750.1403 205.5082 2889.5426 4772.8431 205.0051 PRESSURE: 89640 0 0 0 0 0 0 0 0 0 GPRESSURE: 89640 0 0 0 0 0 0 0 0 0 PRESSAVG: 89640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89640 CPU: 359.725, 0.00397652/step Wall: 359.725, 0.00397652/step, 0.000397652 hours remaining, 109.558594 MB of memory in use. ENERGY: 89640 481.0228 1437.2174 1907.5436 77.4840 -17.1531 -1140.2952 137.1132 0.0000 1877.8112 4760.7439 207.4095 2882.9327 4782.1326 205.4264 PRESSURE: 89680 0 0 0 0 0 0 0 0 0 GPRESSURE: 89680 0 0 0 0 0 0 0 0 0 PRESSAVG: 89680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89680 CPU: 359.883, 0.0039525/step Wall: 359.883, 0.0039525/step, 0.000351334 hours remaining, 109.558594 MB of memory in use. ENERGY: 89680 487.8141 1472.3985 1927.9676 76.4634 -16.5778 -1137.7020 133.1667 0.0000 1831.7156 4775.2459 202.3181 2943.5303 4796.4320 206.0243 PRESSURE: 89720 0 0 0 0 0 0 0 0 0 GPRESSURE: 89720 0 0 0 0 0 0 0 0 0 PRESSAVG: 89720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89720 CPU: 360.041, 0.00395103/step Wall: 360.041, 0.00395103/step, 0.000307302 hours remaining, 109.558594 MB of memory in use. ENERGY: 89720 513.9317 1451.0535 1905.2864 78.5347 -15.9264 -1140.2974 131.2561 0.0000 1836.8601 4760.6987 202.8863 2923.8386 4783.2415 205.8836 PRESSURE: 89760 0 0 0 0 0 0 0 0 0 GPRESSURE: 89760 0 0 0 0 0 0 0 0 0 PRESSAVG: 89760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 89760 CPU: 360.199, 0.00395202/step Wall: 360.199, 0.00395202/step, 0.000263468 hours remaining, 109.558594 MB of memory in use. ENERGY: 89760 493.6115 1424.0778 1906.1857 74.8090 -16.1732 -1132.0724 130.6003 0.0000 1883.1445 4764.1833 207.9986 2881.0388 4785.5336 206.4235 PRESSURE: 89800 0 0 0 0 0 0 0 0 0 GPRESSURE: 89800 0 0 0 0 0 0 0 0 0 PRESSAVG: 89800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89800 0 0 0 0 0 0 0 0 0 TIMING: 89800 CPU: 360.357, 0.00395238/step Wall: 360.357, 0.00395238/step, 0.000219577 hours remaining, 109.558594 MB of memory in use. ENERGY: 89800 488.0801 1451.5280 1898.6395 72.4745 -16.9472 -1127.5591 127.3126 0.0000 1852.6306 4746.1591 204.6282 2893.5285 4770.9622 206.0013 PRESSURE: 89840 0 0 0 0 0 0 0 0 0 GPRESSURE: 89840 0 0 0 0 0 0 0 0 0 PRESSAVG: 89840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89840 0 0 0 0 0 0 0 0 0 TIMING: 89840 CPU: 360.515, 0.00395425/step Wall: 360.515, 0.00395425/step, 0.000175744 hours remaining, 109.558594 MB of memory in use. ENERGY: 89840 477.3716 1434.0515 1921.5918 79.5519 -16.1640 -1160.4565 125.0570 0.0000 1895.4967 4756.5001 209.3629 2861.0034 4779.8358 205.9420 PRESSURE: 89880 0 0 0 0 0 0 0 0 0 GPRESSURE: 89880 0 0 0 0 0 0 0 0 0 PRESSAVG: 89880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89880 0 0 0 0 0 0 0 0 0 TIMING: 89880 CPU: 360.674, 0.00397307/step Wall: 360.674, 0.00397307/step, 0.000132436 hours remaining, 109.558594 MB of memory in use. ENERGY: 89880 475.0847 1458.9588 1916.1991 75.6311 -16.2178 -1110.2318 133.0346 0.0000 1835.5208 4767.9796 202.7384 2932.4588 4789.8594 205.7399 PRESSURE: 89920 0 0 0 0 0 0 0 0 0 GPRESSURE: 89920 0 0 0 0 0 0 0 0 0 PRESSAVG: 89920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89920 0 0 0 0 0 0 0 0 0 TIMING: 89920 CPU: 360.832, 0.00395123/step Wall: 360.832, 0.00395123/step, 8.78051e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 89920 499.0329 1475.6243 1917.1034 75.8654 -16.0614 -1123.1441 141.7657 0.0000 1798.2572 4768.4433 198.6225 2970.1862 4791.2488 205.9286 PRESSURE: 89960 0 0 0 0 0 0 0 0 0 GPRESSURE: 89960 0 0 0 0 0 0 0 0 0 PRESSAVG: 89960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 89960 0 0 0 0 0 0 0 0 0 TIMING: 89960 CPU: 360.99, 0.00395045/step Wall: 360.99, 0.00395045/step, 4.38939e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 89960 516.3569 1436.2605 1890.7466 72.5063 -16.2899 -1127.0383 127.2896 0.0000 1851.3939 4751.2257 204.4916 2899.8317 4772.2454 204.0677 PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 PRESSAVG: 90000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90000 0 0 0 0 0 0 0 0 0 TIMING: 90000 CPU: 361.149, 0.00396518/step Wall: 361.149, 0.00396518/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 476.5037 1426.8587 1925.0684 79.4113 -15.4340 -1104.0839 129.9529 0.0000 1835.4440 4753.7211 202.7299 2918.2772 4775.3737 205.8784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 209 TCL: Running for 600 steps PRESSURE: 90000 0 0 0 0 0 0 0 0 0 GPRESSURE: 90000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90000 476.5037 1426.8587 1925.0684 79.4113 -15.4340 -1104.0839 129.9529 0.0000 1835.4170 4753.6941 202.7269 2918.2772 4775.1366 202.7269 PRESSURE: 90040 0 0 0 0 0 0 0 0 0 GPRESSURE: 90040 0 0 0 0 0 0 0 0 0 PRESSAVG: 90040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90040 CPU: 361.347, 0.00397273/step Wall: 361.347, 0.00397273/step, 0.00061798 hours remaining, 109.558594 MB of memory in use. ENERGY: 90040 474.7828 1437.3738 1898.1316 72.9996 -16.8747 -1136.7933 136.4225 0.0000 1861.4080 4727.4503 205.5977 2866.0423 4751.6239 203.8630 PRESSURE: 90080 0 0 0 0 0 0 0 0 0 GPRESSURE: 90080 0 0 0 0 0 0 0 0 0 PRESSAVG: 90080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90080 CPU: 361.507, 0.00397905/step Wall: 361.507, 0.00397905/step, 0.000574751 hours remaining, 109.558594 MB of memory in use. ENERGY: 90080 475.2301 1427.8598 1931.3051 81.7102 -16.6680 -1161.2789 121.3889 0.0000 1860.7755 4720.3226 205.5278 2859.5471 4743.1716 203.6684 PRESSURE: 90120 0 0 0 0 0 0 0 0 0 GPRESSURE: 90120 0 0 0 0 0 0 0 0 0 PRESSAVG: 90120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90120 CPU: 361.665, 0.00396123/step Wall: 361.665, 0.00396123/step, 0.000528164 hours remaining, 109.558594 MB of memory in use. ENERGY: 90120 464.5627 1451.8839 1909.5658 71.0223 -15.9915 -1120.8310 123.1593 0.0000 1852.0453 4735.4168 204.5636 2883.3714 4756.4894 204.0639 PRESSURE: 90160 0 0 0 0 0 0 0 0 0 GPRESSURE: 90160 0 0 0 0 0 0 0 0 0 PRESSAVG: 90160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90160 CPU: 361.824, 0.0039851/step Wall: 361.824, 0.0039851/step, 0.000487068 hours remaining, 109.558594 MB of memory in use. ENERGY: 90160 496.0158 1435.0436 1891.2531 77.3856 -16.4082 -1114.3905 129.3554 0.0000 1855.2560 4753.5109 204.9182 2898.2549 4774.2452 205.4764 PRESSURE: 90200 0 0 0 0 0 0 0 0 0 GPRESSURE: 90200 0 0 0 0 0 0 0 0 0 PRESSAVG: 90200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90200 CPU: 361.983, 0.00396158/step Wall: 361.983, 0.00396158/step, 0.000440175 hours remaining, 109.558594 MB of memory in use. ENERGY: 90200 478.5371 1440.1679 1918.2163 71.5852 -15.9724 -1125.7492 127.8152 0.0000 1870.3019 4764.9021 206.5801 2894.6002 4787.3039 204.8416 PRESSURE: 90240 0 0 0 0 0 0 0 0 0 GPRESSURE: 90240 0 0 0 0 0 0 0 0 0 PRESSAVG: 90240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90240 CPU: 362.141, 0.00396122/step Wall: 362.141, 0.00396122/step, 0.000396122 hours remaining, 109.558594 MB of memory in use. ENERGY: 90240 487.6046 1437.2382 1909.8364 72.7036 -16.9165 -1132.7323 129.3750 0.0000 1890.8890 4777.9981 208.8540 2887.1091 4801.9421 207.0311 PRESSURE: 90280 0 0 0 0 0 0 0 0 0 GPRESSURE: 90280 0 0 0 0 0 0 0 0 0 PRESSAVG: 90280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90280 CPU: 362.3, 0.00396485/step Wall: 362.3, 0.00396485/step, 0.000352431 hours remaining, 109.558594 MB of memory in use. ENERGY: 90280 499.5422 1438.8542 1919.9249 77.6230 -16.8435 -1137.1494 133.4524 0.0000 1859.2344 4774.6382 205.3576 2915.4038 4797.1787 206.8518 PRESSURE: 90320 0 0 0 0 0 0 0 0 0 GPRESSURE: 90320 0 0 0 0 0 0 0 0 0 PRESSAVG: 90320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90320 CPU: 362.458, 0.0039627/step Wall: 362.458, 0.0039627/step, 0.00030821 hours remaining, 109.558594 MB of memory in use. ENERGY: 90320 458.5481 1476.4853 1914.7535 76.2294 -16.8651 -1142.9109 134.4525 0.0000 1872.4645 4773.1573 206.8189 2900.6928 4796.1499 206.5270 PRESSURE: 90360 0 0 0 0 0 0 0 0 0 GPRESSURE: 90360 0 0 0 0 0 0 0 0 0 PRESSAVG: 90360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90360 CPU: 362.617, 0.00396445/step Wall: 362.617, 0.00396445/step, 0.000264297 hours remaining, 109.558594 MB of memory in use. ENERGY: 90360 467.6713 1452.9059 1906.1325 78.6112 -16.7071 -1110.9157 121.4005 0.0000 1876.2163 4775.3149 207.2333 2899.0985 4798.7189 206.0169 PRESSURE: 90400 0 0 0 0 0 0 0 0 0 GPRESSURE: 90400 0 0 0 0 0 0 0 0 0 PRESSAVG: 90400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90400 0 0 0 0 0 0 0 0 0 TIMING: 90400 CPU: 362.776, 0.00398485/step Wall: 362.776, 0.00398485/step, 0.000221381 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90400 497.8042 1451.5859 1889.8613 78.1390 -16.4301 -1110.5489 124.3401 0.0000 1872.4980 4787.2495 206.8226 2914.7515 4808.8194 207.8701 PRESSURE: 90440 0 0 0 0 0 0 0 0 0 GPRESSURE: 90440 0 0 0 0 0 0 0 0 0 PRESSAVG: 90440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90440 0 0 0 0 0 0 0 0 0 TIMING: 90440 CPU: 362.935, 0.00395958/step Wall: 362.935, 0.00395958/step, 0.000175981 hours remaining, 109.558594 MB of memory in use. ENERGY: 90440 493.2955 1448.2436 1912.6531 75.4493 -15.7037 -1138.8117 134.1239 0.0000 1875.1463 4784.3965 207.1151 2909.2501 4805.7688 207.2688 PRESSURE: 90480 0 0 0 0 0 0 0 0 0 GPRESSURE: 90480 0 0 0 0 0 0 0 0 0 PRESSAVG: 90480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90480 0 0 0 0 0 0 0 0 0 TIMING: 90480 CPU: 363.093, 0.00395972/step Wall: 363.093, 0.00395972/step, 0.000131991 hours remaining, 109.558594 MB of memory in use. ENERGY: 90480 481.7008 1422.1572 1913.8344 84.2166 -16.4653 -1102.7981 129.3714 0.0000 1876.1807 4788.1976 207.2294 2912.0169 4811.5743 207.0212 PRESSURE: 90520 0 0 0 0 0 0 0 0 0 GPRESSURE: 90520 0 0 0 0 0 0 0 0 0 PRESSAVG: 90520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90520 0 0 0 0 0 0 0 0 0 TIMING: 90520 CPU: 363.252, 0.00395853/step Wall: 363.252, 0.00395853/step, 8.79673e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 90520 487.3551 1445.4349 1900.7086 80.8327 -16.6232 -1114.9140 132.4883 0.0000 1882.6236 4797.9061 207.9410 2915.2825 4819.3206 207.6036 PRESSURE: 90560 0 0 0 0 0 0 0 0 0 GPRESSURE: 90560 0 0 0 0 0 0 0 0 0 PRESSAVG: 90560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90560 0 0 0 0 0 0 0 0 0 TIMING: 90560 CPU: 363.41, 0.00395392/step Wall: 363.41, 0.00395392/step, 4.39325e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 90560 473.0457 1465.3920 1913.9623 66.7810 -17.2005 -1121.5827 128.1737 0.0000 1888.9898 4797.5612 208.6442 2908.5715 4820.6237 207.1649 PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 PRESSAVG: 90600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90600 0 0 0 0 0 0 0 0 0 TIMING: 90600 CPU: 363.568, 0.00394928/step Wall: 363.568, 0.00394928/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 90600 493.4958 1438.2538 1906.4221 78.4783 -17.0453 -1121.9447 134.8350 0.0000 1889.8525 4802.3475 208.7395 2912.4950 4825.1725 208.0457 TCL: Setting parameter langevintemp to 210 TCL: Running for 600 steps PRESSURE: 90600 0 0 0 0 0 0 0 0 0 GPRESSURE: 90600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 90600 493.4958 1438.2538 1906.4221 78.4783 -17.0453 -1121.9447 134.8350 0.0000 1889.8230 4802.3180 208.7362 2912.4950 4824.7433 208.7362 PRESSURE: 90640 0 0 0 0 0 0 0 0 0 GPRESSURE: 90640 0 0 0 0 0 0 0 0 0 PRESSAVG: 90640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90640 CPU: 363.732, 0.00397395/step Wall: 363.732, 0.00397395/step, 0.00061817 hours remaining, 109.558594 MB of memory in use. ENERGY: 90640 492.8788 1436.5132 1909.2877 73.3641 -16.9032 -1117.7371 135.0295 0.0000 1903.4757 4815.9086 210.2442 2912.4329 4837.8917 208.9194 PRESSURE: 90680 0 0 0 0 0 0 0 0 0 GPRESSURE: 90680 0 0 0 0 0 0 0 0 0 PRESSAVG: 90680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90680 CPU: 363.89, 0.0039535/step Wall: 363.89, 0.0039535/step, 0.000571061 hours remaining, 109.558594 MB of memory in use. ENERGY: 90680 507.0339 1466.8180 1901.6407 80.7538 -17.1592 -1124.4362 140.1555 0.0000 1877.6490 4832.4555 207.3916 2954.8065 4854.1556 208.5827 PRESSURE: 90720 0 0 0 0 0 0 0 0 0 GPRESSURE: 90720 0 0 0 0 0 0 0 0 0 PRESSAVG: 90720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90720 CPU: 364.049, 0.00395515/step Wall: 364.049, 0.00395515/step, 0.000527353 hours remaining, 109.558594 MB of memory in use. ENERGY: 90720 492.1314 1408.4198 1897.5634 79.2139 -16.4012 -1083.9893 136.3621 0.0000 1901.8193 4815.1192 210.0612 2913.2999 4837.6210 208.7833 PRESSURE: 90760 0 0 0 0 0 0 0 0 0 GPRESSURE: 90760 0 0 0 0 0 0 0 0 0 PRESSAVG: 90760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90760 CPU: 364.207, 0.00395075/step Wall: 364.207, 0.00395075/step, 0.00048287 hours remaining, 109.558594 MB of memory in use. ENERGY: 90760 473.7504 1468.1309 1903.0740 73.7000 -16.2978 -1119.0142 133.8239 0.0000 1920.6272 4837.7943 212.1386 2917.1672 4861.0826 210.6739 PRESSURE: 90800 0 0 0 0 0 0 0 0 0 GPRESSURE: 90800 0 0 0 0 0 0 0 0 0 PRESSAVG: 90800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90800 CPU: 364.365, 0.00395265/step Wall: 364.365, 0.00395265/step, 0.000439184 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90800 495.0110 1458.9812 1923.6167 82.5397 -16.3477 -1130.4442 136.6091 0.0000 1892.9226 4842.8883 209.0786 2949.9657 4865.2157 210.8499 PRESSURE: 90840 0 0 0 0 0 0 0 0 0 GPRESSURE: 90840 0 0 0 0 0 0 0 0 0 PRESSAVG: 90840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90840 CPU: 364.523, 0.00395777/step Wall: 364.523, 0.00395777/step, 0.000395777 hours remaining, 109.558594 MB of memory in use. ENERGY: 90840 484.1120 1461.1282 1941.1585 78.8187 -15.9212 -1145.6881 133.5740 0.0000 1910.2742 4847.4563 210.9951 2937.1821 4870.7713 210.3989 PRESSURE: 90880 0 0 0 0 0 0 0 0 0 GPRESSURE: 90880 0 0 0 0 0 0 0 0 0 PRESSAVG: 90880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90880 CPU: 364.682, 0.0039743/step Wall: 364.682, 0.0039743/step, 0.000353271 hours remaining, 109.558594 MB of memory in use. ENERGY: 90880 481.0082 1468.8691 1908.9432 63.8395 -15.2614 -1120.7321 131.1177 0.0000 1915.1503 4832.9344 211.5337 2917.7841 4856.6128 210.4360 PRESSURE: 90920 0 0 0 0 0 0 0 0 0 GPRESSURE: 90920 0 0 0 0 0 0 0 0 0 PRESSAVG: 90920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90920 CPU: 364.84, 0.00395352/step Wall: 364.84, 0.00395352/step, 0.000307496 hours remaining, 109.558594 MB of memory in use. ENERGY: 90920 498.0229 1436.2127 1941.8654 81.1618 -14.7368 -1094.7000 128.0892 0.0000 1878.0869 4854.0021 207.4399 2975.9152 4875.5197 210.4667 PRESSURE: 90960 0 0 0 0 0 0 0 0 0 GPRESSURE: 90960 0 0 0 0 0 0 0 0 0 PRESSAVG: 90960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 90960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 90960 CPU: 364.998, 0.00395433/step Wall: 364.998, 0.00395433/step, 0.000263622 hours remaining, 109.558594 MB of memory in use. ENERGY: 90960 486.9985 1479.4188 1915.8823 79.4950 -16.0395 -1121.4265 118.3391 0.0000 1902.6503 4845.3178 210.1530 2942.6675 4870.0752 209.9721 PRESSURE: 91000 0 0 0 0 0 0 0 0 0 GPRESSURE: 91000 0 0 0 0 0 0 0 0 0 PRESSAVG: 91000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91000 0 0 0 0 0 0 0 0 0 TIMING: 91000 CPU: 365.157, 0.0039582/step Wall: 365.157, 0.0039582/step, 0.0002199 hours remaining, 109.558594 MB of memory in use. ENERGY: 91000 512.0273 1481.0845 1919.8723 76.4165 -16.3068 -1127.7726 117.4795 0.0000 1878.5211 4841.3218 207.4879 2962.8008 4864.9880 210.1517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 91000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 91000 WRITING COORDINATES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 91000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91040 0 0 0 0 0 0 0 0 0 GPRESSURE: 91040 0 0 0 0 0 0 0 0 0 PRESSAVG: 91040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91040 0 0 0 0 0 0 0 0 0 TIMING: 91040 CPU: 365.35, 0.00482615/step Wall: 365.35, 0.00482615/step, 0.000214495 hours remaining, 109.558594 MB of memory in use. ENERGY: 91040 528.3243 1399.7785 1931.5325 78.4725 -15.7522 -1122.0034 129.1120 0.0000 1912.7001 4842.1643 211.2631 2929.4642 4865.8144 211.2485 PRESSURE: 91080 0 0 0 0 0 0 0 0 0 GPRESSURE: 91080 0 0 0 0 0 0 0 0 0 PRESSAVG: 91080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91080 0 0 0 0 0 0 0 0 0 TIMING: 91080 CPU: 365.508, 0.0039548/step Wall: 365.508, 0.00395477/step, 0.000131826 hours remaining, 109.558594 MB of memory in use. ENERGY: 91080 486.8296 1474.1135 1900.3218 79.0693 -15.8047 -1130.8947 126.0793 0.0000 1924.9016 4844.6157 212.6107 2919.7141 4868.2434 209.7212 PRESSURE: 91120 0 0 0 0 0 0 0 0 0 GPRESSURE: 91120 0 0 0 0 0 0 0 0 0 PRESSAVG: 91120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91120 0 0 0 0 0 0 0 0 0 TIMING: 91120 CPU: 365.666, 0.00395077/step Wall: 365.666, 0.0039508/step, 8.77957e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 91120 527.7734 1465.8967 1928.7007 74.4657 -16.1068 -1126.9996 127.2575 0.0000 1873.8998 4854.8875 206.9775 2980.9876 4877.1396 210.3233 PRESSURE: 91160 0 0 0 0 0 0 0 0 0 GPRESSURE: 91160 0 0 0 0 0 0 0 0 0 PRESSAVG: 91160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91160 0 0 0 0 0 0 0 0 0 TIMING: 91160 CPU: 365.825, 0.00397445/step Wall: 365.825, 0.00397445/step, 4.41606e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 91160 519.9281 1467.0460 1920.7184 73.3336 -15.9637 -1151.6949 128.1033 0.0000 1892.4104 4833.8811 209.0220 2941.4707 4857.7295 210.7086 PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 PRESSAVG: 91200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91200 0 0 0 0 0 0 0 0 0 TIMING: 91200 CPU: 365.983, 0.0039486/step Wall: 365.983, 0.0039486/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91200 495.1777 1479.8976 1902.9071 75.2959 -15.7782 -1109.1793 117.5614 0.0000 1870.0230 4815.9052 206.5493 2945.8822 4837.7011 209.5218 TCL: Setting parameter langevintemp to 211 TCL: Running for 600 steps PRESSURE: 91200 0 0 0 0 0 0 0 0 0 GPRESSURE: 91200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91200 495.1777 1479.8976 1902.9071 75.2959 -15.7782 -1109.1793 117.5614 0.0000 1869.9917 4815.8739 206.5458 2945.8822 4839.2058 206.5458 PRESSURE: 91240 0 0 0 0 0 0 0 0 0 GPRESSURE: 91240 0 0 0 0 0 0 0 0 0 PRESSAVG: 91240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91240 CPU: 366.147, 0.00395297/step Wall: 366.147, 0.00395297/step, 0.000614907 hours remaining, 109.558594 MB of memory in use. ENERGY: 91240 507.4260 1431.1190 1920.1681 84.6123 -16.4745 -1123.7592 116.5005 0.0000 1880.7478 4800.3400 207.7338 2919.5921 4821.7170 207.5815 PRESSURE: 91280 0 0 0 0 0 0 0 0 0 GPRESSURE: 91280 0 0 0 0 0 0 0 0 0 PRESSAVG: 91280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91280 CPU: 366.305, 0.0039538/step Wall: 366.305, 0.0039538/step, 0.000571105 hours remaining, 109.558594 MB of memory in use. ENERGY: 91280 502.1896 1433.9715 1915.1646 79.9920 -15.3242 -1144.5766 123.2441 0.0000 1904.2692 4798.9302 210.3318 2894.6610 4822.7145 207.8937 PRESSURE: 91320 0 0 0 0 0 0 0 0 0 GPRESSURE: 91320 0 0 0 0 0 0 0 0 0 PRESSAVG: 91320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91320 CPU: 366.463, 0.00395442/step Wall: 366.463, 0.00395442/step, 0.000527256 hours remaining, 109.558594 MB of memory in use. ENERGY: 91320 469.5624 1456.9177 1923.6471 73.5534 -15.3701 -1107.7862 122.4941 0.0000 1856.6485 4779.6669 205.0720 2923.0184 4803.7378 206.2927 PRESSURE: 91360 0 0 0 0 0 0 0 0 0 GPRESSURE: 91360 0 0 0 0 0 0 0 0 0 PRESSAVG: 91360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91360 CPU: 366.621, 0.0039574/step Wall: 366.621, 0.0039574/step, 0.000483683 hours remaining, 109.558594 MB of memory in use. ENERGY: 91360 498.7336 1471.2804 1908.1981 81.3738 -15.2136 -1152.5085 119.6775 0.0000 1858.1476 4769.6888 205.2376 2911.5411 4793.0410 206.6111 PRESSURE: 91400 0 0 0 0 0 0 0 0 0 GPRESSURE: 91400 0 0 0 0 0 0 0 0 0 PRESSAVG: 91400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91400 CPU: 366.78, 0.00397585/step Wall: 366.78, 0.00397585/step, 0.000441761 hours remaining, 109.558594 MB of memory in use. ENERGY: 91400 519.4437 1431.2705 1925.2779 80.3252 -14.7865 -1149.2033 124.9317 0.0000 1865.6509 4782.9101 206.0663 2917.2592 4804.3731 206.5937 PRESSURE: 91440 0 0 0 0 0 0 0 0 0 GPRESSURE: 91440 0 0 0 0 0 0 0 0 0 PRESSAVG: 91440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91440 CPU: 366.938, 0.00395027/step Wall: 366.938, 0.00395027/step, 0.000395027 hours remaining, 109.558594 MB of memory in use. ENERGY: 91440 485.0051 1441.2497 1901.1195 73.9597 -14.8308 -1128.8382 122.4878 0.0000 1903.4161 4783.5690 210.2376 2880.1528 4807.4578 207.3492 PRESSURE: 91480 0 0 0 0 0 0 0 0 0 GPRESSURE: 91480 0 0 0 0 0 0 0 0 0 PRESSAVG: 91480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91480 CPU: 367.096, 0.00395212/step Wall: 367.096, 0.00395212/step, 0.0003513 hours remaining, 109.558594 MB of memory in use. ENERGY: 91480 507.4135 1493.4612 1907.7984 73.6670 -15.3276 -1152.4615 122.4269 0.0000 1853.5365 4790.5145 204.7283 2936.9779 4813.1988 206.1450 PRESSURE: 91520 0 0 0 0 0 0 0 0 0 GPRESSURE: 91520 0 0 0 0 0 0 0 0 0 PRESSAVG: 91520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91520 CPU: 367.255, 0.00395578/step Wall: 367.255, 0.00395578/step, 0.000307671 hours remaining, 109.558594 MB of memory in use. ENERGY: 91520 494.1700 1444.0641 1917.7871 78.1091 -15.2673 -1129.2053 115.6379 0.0000 1906.7856 4812.0814 210.6098 2905.2958 4836.2881 207.7445 PRESSURE: 91560 0 0 0 0 0 0 0 0 0 GPRESSURE: 91560 0 0 0 0 0 0 0 0 0 PRESSAVG: 91560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91560 CPU: 367.413, 0.00395707/step Wall: 367.413, 0.00395707/step, 0.000263805 hours remaining, 109.558594 MB of memory in use. ENERGY: 91560 510.3163 1504.5700 1921.3758 82.7946 -14.5924 -1154.1303 120.6034 0.0000 1855.1376 4826.0751 204.9051 2970.9375 4848.7174 208.8598 PRESSURE: 91600 0 0 0 0 0 0 0 0 0 GPRESSURE: 91600 0 0 0 0 0 0 0 0 0 PRESSAVG: 91600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91600 0 0 0 0 0 0 0 0 0 TIMING: 91600 CPU: 367.571, 0.00395493/step Wall: 367.571, 0.00395493/step, 0.000219718 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 91600 519.0369 1459.6752 1923.7378 82.9493 -15.0452 -1144.2829 124.3307 0.0000 1881.2043 4831.6061 207.7843 2950.4019 4853.0921 210.3458 PRESSURE: 91640 0 0 0 0 0 0 0 0 0 GPRESSURE: 91640 0 0 0 0 0 0 0 0 0 PRESSAVG: 91640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91640 0 0 0 0 0 0 0 0 0 TIMING: 91640 CPU: 367.73, 0.0039753/step Wall: 367.73, 0.00397527/step, 0.000176679 hours remaining, 109.558594 MB of memory in use. ENERGY: 91640 497.8790 1442.3367 1947.7718 81.2450 -15.1166 -1132.2312 128.9758 0.0000 1879.6505 4830.5109 207.6126 2950.8605 4853.7486 208.5275 PRESSURE: 91680 0 0 0 0 0 0 0 0 0 GPRESSURE: 91680 0 0 0 0 0 0 0 0 0 PRESSAVG: 91680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91680 0 0 0 0 0 0 0 0 0 TIMING: 91680 CPU: 367.888, 0.00395385/step Wall: 367.888, 0.00395387/step, 0.000131796 hours remaining, 109.558594 MB of memory in use. ENERGY: 91680 510.2673 1467.1704 1945.5448 75.4866 -14.6303 -1130.5830 130.3225 0.0000 1850.2641 4833.8425 204.3668 2983.5783 4855.9763 208.9977 PRESSURE: 91720 0 0 0 0 0 0 0 0 0 GPRESSURE: 91720 0 0 0 0 0 0 0 0 0 PRESSAVG: 91720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91720 0 0 0 0 0 0 0 0 0 TIMING: 91720 CPU: 368.046, 0.0039537/step Wall: 368.046, 0.0039537/step, 8.786e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 91720 524.2487 1468.0015 1908.4828 80.5874 -16.9085 -1137.1777 121.9508 0.0000 1892.6706 4841.8558 209.0507 2949.1852 4863.9933 210.2513 PRESSURE: 91760 0 0 0 0 0 0 0 0 0 GPRESSURE: 91760 0 0 0 0 0 0 0 0 0 PRESSAVG: 91760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91760 0 0 0 0 0 0 0 0 0 TIMING: 91760 CPU: 368.205, 0.0039518/step Wall: 368.205, 0.0039518/step, 4.39089e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 91760 476.0733 1477.7425 1915.7225 75.9819 -15.6349 -1118.2802 124.3923 0.0000 1892.8294 4828.8268 209.0683 2935.9974 4852.2213 209.7888 PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 PRESSAVG: 91800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91800 0 0 0 0 0 0 0 0 0 TIMING: 91800 CPU: 368.362, 0.003947/step Wall: 368.362, 0.003947/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 91800 513.8889 1480.8995 1912.4365 64.0838 -15.6413 -1149.9437 127.8892 0.0000 1897.2338 4830.8466 209.5548 2933.6129 4852.5211 209.3205 TCL: Setting parameter langevintemp to 212 TCL: Running for 600 steps PRESSURE: 91800 0 0 0 0 0 0 0 0 0 GPRESSURE: 91800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 91800 513.8889 1480.8995 1912.4365 64.0838 -15.6413 -1149.9437 127.8892 0.0000 1897.2046 4830.8175 209.5515 2933.6129 4852.7929 209.5515 PRESSURE: 91840 0 0 0 0 0 0 0 0 0 GPRESSURE: 91840 0 0 0 0 0 0 0 0 0 PRESSAVG: 91840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91840 CPU: 368.526, 0.0039554/step Wall: 368.526, 0.00395543/step, 0.000615289 hours remaining, 109.558594 MB of memory in use. ENERGY: 91840 480.8086 1475.3356 1911.1896 70.0826 -15.8646 -1128.0685 123.0902 0.0000 1909.7472 4826.3208 210.9369 2916.5736 4851.8802 210.6082 PRESSURE: 91880 0 0 0 0 0 0 0 0 0 GPRESSURE: 91880 0 0 0 0 0 0 0 0 0 PRESSAVG: 91880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91880 CPU: 368.685, 0.00396992/step Wall: 368.685, 0.00396992/step, 0.000573433 hours remaining, 109.558594 MB of memory in use. ENERGY: 91880 483.1874 1446.9588 1925.5721 72.2003 -15.9855 -1128.4090 128.3149 0.0000 1914.0290 4825.8680 211.4098 2911.8390 4849.9884 209.3096 PRESSURE: 91920 0 0 0 0 0 0 0 0 0 GPRESSURE: 91920 0 0 0 0 0 0 0 0 0 PRESSAVG: 91920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91920 CPU: 368.843, 0.00395813/step Wall: 368.843, 0.00395813/step, 0.000527751 hours remaining, 109.558594 MB of memory in use. ENERGY: 91920 485.5268 1469.7010 1921.2289 73.8791 -16.1199 -1145.1772 126.1448 0.0000 1924.8497 4840.0332 212.6050 2915.1835 4865.2846 208.5619 PRESSURE: 91960 0 0 0 0 0 0 0 0 0 GPRESSURE: 91960 0 0 0 0 0 0 0 0 0 PRESSAVG: 91960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 91960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 91960 CPU: 369.001, 0.0039524/step Wall: 369.001, 0.0039524/step, 0.000483071 hours remaining, 109.558594 MB of memory in use. ENERGY: 91960 484.4252 1446.3315 1932.3727 82.9047 -16.4243 -1123.3138 122.6598 0.0000 1913.6061 4842.5620 211.3631 2928.9559 4866.4543 210.4735 PRESSURE: 92000 0 0 0 0 0 0 0 0 0 GPRESSURE: 92000 0 0 0 0 0 0 0 0 0 PRESSAVG: 92000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92000 CPU: 369.16, 0.0039545/step Wall: 369.16, 0.0039545/step, 0.000439389 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92000 507.3809 1448.6053 1952.0474 76.9917 -16.2486 -1148.6868 125.0067 0.0000 1887.6349 4832.7315 208.4945 2945.0966 4855.7291 210.1901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 92000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 92000 WRITING COORDINATES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 92000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 92040 0 0 0 0 0 0 0 0 0 GPRESSURE: 92040 0 0 0 0 0 0 0 0 0 PRESSAVG: 92040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92040 CPU: 369.352, 0.00481713/step Wall: 369.352, 0.00481713/step, 0.000481713 hours remaining, 109.558594 MB of memory in use. ENERGY: 92040 500.6920 1443.5492 1924.9599 78.4429 -16.2947 -1129.0397 119.2731 0.0000 1906.4595 4828.0422 210.5738 2921.5827 4853.3583 208.1348 PRESSURE: 92080 0 0 0 0 0 0 0 0 0 GPRESSURE: 92080 0 0 0 0 0 0 0 0 0 PRESSAVG: 92080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92080 CPU: 369.511, 0.00395377/step Wall: 369.511, 0.00395377/step, 0.000351446 hours remaining, 109.558594 MB of memory in use. ENERGY: 92080 498.3230 1421.3529 1943.5958 79.8717 -16.1523 -1126.5346 113.3896 0.0000 1905.5849 4819.4310 210.4772 2913.8461 4843.9931 208.5054 PRESSURE: 92120 0 0 0 0 0 0 0 0 0 GPRESSURE: 92120 0 0 0 0 0 0 0 0 0 PRESSAVG: 92120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92120 CPU: 369.669, 0.0039517/step Wall: 369.669, 0.0039517/step, 0.000307354 hours remaining, 109.558594 MB of memory in use. ENERGY: 92120 471.2650 1465.7206 1915.7393 68.4054 -15.7827 -1120.7225 125.0548 0.0000 1908.1938 4817.8738 210.7653 2909.6800 4842.1364 208.3643 LDB: ============= START OF LOAD BALANCING ============== 372.172 LDB: ============== END OF LOAD BALANCING =============== 372.172 LDB: =============== DONE WITH MIGRATION ================ 372.172 PRESSURE: 92160 0 0 0 0 0 0 0 0 0 GPRESSURE: 92160 0 0 0 0 0 0 0 0 0 PRESSAVG: 92160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92160 CPU: 369.828, 0.00398365/step Wall: 369.828, 0.00398365/step, 0.000265577 hours remaining, 109.558594 MB of memory in use. ENERGY: 92160 484.4998 1481.6280 1897.9448 83.7958 -15.5332 -1123.1270 137.7752 0.0000 1894.0383 4841.0216 209.2018 2946.9833 4863.6515 209.9552 PRESSURE: 92200 0 0 0 0 0 0 0 0 0 GPRESSURE: 92200 0 0 0 0 0 0 0 0 0 PRESSAVG: 92200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92200 0 0 0 0 0 0 0 0 0 TIMING: 92200 CPU: 369.986, 0.00395927/step Wall: 369.986, 0.00395925/step, 0.000219958 hours remaining, 109.558594 MB of memory in use. ENERGY: 92200 471.0865 1471.9724 1897.7665 74.2056 -16.0478 -1104.1999 130.9163 0.0000 1913.6709 4839.3706 211.3703 2925.6997 4863.4861 210.2453 PRESSURE: 92240 0 0 0 0 0 0 0 0 0 GPRESSURE: 92240 0 0 0 0 0 0 0 0 0 PRESSAVG: 92240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92240 0 0 0 0 0 0 0 0 0 TIMING: 92240 CPU: 370.145, 0.0039587/step Wall: 370.145, 0.00395873/step, 0.000175943 hours remaining, 109.558594 MB of memory in use. ENERGY: 92240 488.4809 1453.7410 1906.9425 82.6389 -16.1704 -1111.9904 127.5680 0.0000 1910.4426 4841.6531 211.0137 2931.2105 4863.2700 210.9154 LDB: ============= START OF LOAD BALANCING ============== 372.568 LDB: ============== END OF LOAD BALANCING =============== 372.568 LDB: =============== DONE WITH MIGRATION ================ 372.568 PRESSURE: 92280 0 0 0 0 0 0 0 0 0 GPRESSURE: 92280 0 0 0 0 0 0 0 0 0 PRESSAVG: 92280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92280 0 0 0 0 0 0 0 0 0 TIMING: 92280 CPU: 370.303, 0.00395437/step Wall: 370.303, 0.00395437/step, 0.000131812 hours remaining, 109.558594 MB of memory in use. ENERGY: 92280 484.5403 1481.9095 1904.9599 76.2928 -15.6959 -1114.1640 138.8225 0.0000 1884.5911 4841.2562 208.1583 2956.6650 4864.4769 210.0496 PRESSURE: 92320 0 0 0 0 0 0 0 0 0 GPRESSURE: 92320 0 0 0 0 0 0 0 0 0 PRESSAVG: 92320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92320 0 0 0 0 0 0 0 0 0 TIMING: 92320 CPU: 370.461, 0.00395295/step Wall: 370.461, 0.00395295/step, 8.78433e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 92320 513.9311 1466.4873 1935.8049 84.1419 -15.5543 -1137.3621 137.6195 0.0000 1868.1016 4853.1697 206.3370 2985.0681 4875.0343 210.6595 PRESSURE: 92360 0 0 0 0 0 0 0 0 0 GPRESSURE: 92360 0 0 0 0 0 0 0 0 0 PRESSAVG: 92360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92360 0 0 0 0 0 0 0 0 0 TIMING: 92360 CPU: 370.619, 0.003956/step Wall: 370.619, 0.003956/step, 4.39555e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 92360 511.0827 1371.1850 1928.1081 78.9711 -15.5120 -1122.4318 134.4105 0.0000 1953.8502 4839.6637 215.8082 2885.8136 4864.6598 211.3118 PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 PRESSAVG: 92400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92400 0 0 0 0 0 0 0 0 0 TIMING: 92400 CPU: 370.778, 0.0039712/step Wall: 370.778, 0.0039712/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92400 496.2776 1461.8594 1925.7636 76.7782 -16.2613 -1139.8767 135.3254 0.0000 1908.8398 4848.7060 210.8367 2939.8662 4871.4653 211.3812 TCL: Setting parameter langevintemp to 213 TCL: Running for 600 steps PRESSURE: 92400 0 0 0 0 0 0 0 0 0 GPRESSURE: 92400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92400 496.2776 1461.8594 1925.7636 76.7782 -16.2613 -1139.8767 135.3254 0.0000 1908.8120 4848.6782 210.8336 2939.8662 4871.8655 210.8336 PRESSURE: 92440 0 0 0 0 0 0 0 0 0 GPRESSURE: 92440 0 0 0 0 0 0 0 0 0 PRESSAVG: 92440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92440 CPU: 370.942, 0.00395148/step Wall: 370.942, 0.00395148/step, 0.000614674 hours remaining, 109.558594 MB of memory in use. ENERGY: 92440 483.0982 1467.1098 1926.8382 79.2985 -15.3435 -1121.6346 141.8284 0.0000 1901.5151 4862.7101 210.0276 2961.1950 4885.5688 210.4834 PRESSURE: 92480 0 0 0 0 0 0 0 0 0 GPRESSURE: 92480 0 0 0 0 0 0 0 0 0 PRESSAVG: 92480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92480 CPU: 371.1, 0.00395193/step Wall: 371.1, 0.00395193/step, 0.000570834 hours remaining, 109.558594 MB of memory in use. ENERGY: 92480 492.1612 1466.8042 1910.6371 92.1645 -15.9897 -1151.9459 135.1405 0.0000 1914.7840 4843.7558 211.4932 2928.9719 4869.4979 209.3798 PRESSURE: 92520 0 0 0 0 0 0 0 0 0 GPRESSURE: 92520 0 0 0 0 0 0 0 0 0 PRESSAVG: 92520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92520 CPU: 371.258, 0.00395157/step Wall: 371.258, 0.00395157/step, 0.000526876 hours remaining, 109.558594 MB of memory in use. ENERGY: 92520 488.0559 1454.4977 1918.0377 72.4781 -15.4012 -1123.4437 127.3312 0.0000 1929.0156 4850.5712 213.0651 2921.5556 4874.5614 211.0449 PRESSURE: 92560 0 0 0 0 0 0 0 0 0 GPRESSURE: 92560 0 0 0 0 0 0 0 0 0 PRESSAVG: 92560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92560 CPU: 371.416, 0.00395312/step Wall: 371.416, 0.0039531/step, 0.000483157 hours remaining, 109.558594 MB of memory in use. ENERGY: 92560 533.5029 1445.4619 1916.7980 83.2322 -16.1878 -1138.1697 134.9997 0.0000 1886.0186 4845.6558 208.3160 2959.6372 4867.0842 211.1930 PRESSURE: 92600 0 0 0 0 0 0 0 0 0 GPRESSURE: 92600 0 0 0 0 0 0 0 0 0 PRESSAVG: 92600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92600 CPU: 371.574, 0.0039565/step Wall: 371.574, 0.00395653/step, 0.000439614 hours remaining, 109.558594 MB of memory in use. ENERGY: 92600 493.6630 1463.1412 1913.8221 76.1864 -15.3246 -1136.0852 135.7759 0.0000 1910.4086 4841.5874 211.0100 2931.1788 4866.4036 210.5340 PRESSURE: 92640 0 0 0 0 0 0 0 0 0 GPRESSURE: 92640 0 0 0 0 0 0 0 0 0 PRESSAVG: 92640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92640 CPU: 371.733, 0.00397468/step Wall: 371.733, 0.00397468/step, 0.000397468 hours remaining, 109.558594 MB of memory in use. ENERGY: 92640 485.1363 1441.1535 1918.0336 71.3205 -14.8877 -1122.7998 147.9277 0.0000 1897.2667 4823.1508 209.5584 2925.8841 4847.5943 208.1892 PRESSURE: 92680 0 0 0 0 0 0 0 0 0 GPRESSURE: 92680 0 0 0 0 0 0 0 0 0 PRESSAVG: 92680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92680 CPU: 371.891, 0.0039531/step Wall: 371.891, 0.0039531/step, 0.000351387 hours remaining, 109.558594 MB of memory in use. ENERGY: 92680 520.3671 1434.9221 1923.4207 75.1903 -15.3632 -1156.3445 147.1405 0.0000 1890.2226 4819.5556 208.7804 2929.3330 4841.2655 207.8366 PRESSURE: 92720 0 0 0 0 0 0 0 0 0 GPRESSURE: 92720 0 0 0 0 0 0 0 0 0 PRESSAVG: 92720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92720 CPU: 372.049, 0.00395222/step Wall: 372.049, 0.00395222/step, 0.000307395 hours remaining, 109.558594 MB of memory in use. ENERGY: 92720 505.9900 1459.3477 1922.3395 80.0264 -15.9978 -1153.4808 130.1999 0.0000 1906.9132 4835.3381 210.6239 2928.4249 4860.1952 209.4497 PRESSURE: 92760 0 0 0 0 0 0 0 0 0 GPRESSURE: 92760 0 0 0 0 0 0 0 0 0 PRESSAVG: 92760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 92760 CPU: 372.207, 0.00394868/step Wall: 372.207, 0.00394868/step, 0.000263245 hours remaining, 109.558594 MB of memory in use. ENERGY: 92760 481.3611 1473.3987 1907.2946 70.9693 -15.3134 -1123.0266 124.6915 0.0000 1930.2758 4849.6511 213.2043 2919.3753 4874.2309 210.1964 PRESSURE: 92800 0 0 0 0 0 0 0 0 0 GPRESSURE: 92800 0 0 0 0 0 0 0 0 0 PRESSAVG: 92800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92800 0 0 0 0 0 0 0 0 0 TIMING: 92800 CPU: 372.365, 0.00394937/step Wall: 372.365, 0.00394937/step, 0.00021941 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 92800 462.8785 1458.5220 1920.6566 80.4856 -15.6982 -1125.9588 132.5596 0.0000 1918.9269 4832.3722 211.9508 2913.4453 4855.5513 209.5749 PRESSURE: 92840 0 0 0 0 0 0 0 0 0 GPRESSURE: 92840 0 0 0 0 0 0 0 0 0 PRESSAVG: 92840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92840 0 0 0 0 0 0 0 0 0 TIMING: 92840 CPU: 372.524, 0.00395475/step Wall: 372.524, 0.00395475/step, 0.000175767 hours remaining, 109.558594 MB of memory in use. ENERGY: 92840 483.4327 1474.2568 1910.0392 71.9051 -15.2961 -1126.4578 137.2792 0.0000 1904.9913 4840.1502 210.4116 2935.1590 4864.6737 209.2437 PRESSURE: 92880 0 0 0 0 0 0 0 0 0 GPRESSURE: 92880 0 0 0 0 0 0 0 0 0 PRESSAVG: 92880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92880 0 0 0 0 0 0 0 0 0 TIMING: 92880 CPU: 372.682, 0.00395498/step Wall: 372.682, 0.00395498/step, 0.000131833 hours remaining, 109.558594 MB of memory in use. ENERGY: 92880 469.1137 1453.6079 1906.5871 86.1683 -15.5585 -1095.5684 144.6173 0.0000 1913.0900 4862.0575 211.3061 2948.9675 4884.5162 210.1454 PRESSURE: 92920 0 0 0 0 0 0 0 0 0 GPRESSURE: 92920 0 0 0 0 0 0 0 0 0 PRESSAVG: 92920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92920 0 0 0 0 0 0 0 0 0 TIMING: 92920 CPU: 372.841, 0.00397505/step Wall: 372.841, 0.00397505/step, 8.83343e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 92920 504.4259 1458.2653 1903.2643 72.9061 -16.2989 -1131.2205 138.0782 0.0000 1926.3540 4855.7744 212.7712 2929.4203 4878.8769 211.7540 PRESSURE: 92960 0 0 0 0 0 0 0 0 0 GPRESSURE: 92960 0 0 0 0 0 0 0 0 0 PRESSAVG: 92960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 92960 0 0 0 0 0 0 0 0 0 TIMING: 92960 CPU: 372.999, 0.00395343/step Wall: 372.999, 0.00395343/step, 4.3927e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 92960 468.0471 1497.2860 1902.5765 76.7279 -15.9731 -1130.5241 133.8741 0.0000 1897.4701 4829.4846 209.5809 2932.0145 4853.8951 210.1279 PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 PRESSAVG: 93000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93000 0 0 0 0 0 0 0 0 0 TIMING: 93000 CPU: 373.157, 0.0039509/step Wall: 373.157, 0.0039509/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 93000 480.6871 1461.0097 1916.5014 70.4900 -15.8244 -1121.2644 124.8514 0.0000 1902.0916 4818.5423 210.0913 2916.4508 4842.3298 209.1476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 93000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 93000 WRITING COORDINATES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 93000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 214 TCL: Running for 600 steps PRESSURE: 93000 0 0 0 0 0 0 0 0 0 GPRESSURE: 93000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 93000 480.6871 1461.0097 1916.5014 70.4900 -15.8244 -1121.2644 124.8514 0.0000 1902.0633 4818.5140 210.0882 2916.4508 4843.1394 210.0882 PRESSURE: 93040 0 0 0 0 0 0 0 0 0 GPRESSURE: 93040 0 0 0 0 0 0 0 0 0 PRESSAVG: 93040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93040 CPU: 373.368, 0.0039569/step Wall: 373.368, 0.0039569/step, 0.000615518 hours remaining, 109.558594 MB of memory in use. ENERGY: 93040 502.6014 1454.6100 1896.3275 80.4823 -16.4075 -1119.6403 125.6016 0.0000 1892.4997 4816.0747 209.0319 2923.5750 4838.2513 209.4854 PRESSURE: 93080 0 0 0 0 0 0 0 0 0 GPRESSURE: 93080 0 0 0 0 0 0 0 0 0 PRESSAVG: 93080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93080 CPU: 373.526, 0.0039561/step Wall: 373.526, 0.0039561/step, 0.000571436 hours remaining, 109.558594 MB of memory in use. ENERGY: 93080 473.7405 1462.9125 1915.1773 69.0433 -16.6960 -1098.6919 128.0671 0.0000 1906.3647 4839.9177 210.5633 2933.5530 4865.2193 208.6559 PRESSURE: 93120 0 0 0 0 0 0 0 0 0 GPRESSURE: 93120 0 0 0 0 0 0 0 0 0 PRESSAVG: 93120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93120 CPU: 373.684, 0.00395163/step Wall: 373.684, 0.00395163/step, 0.000526884 hours remaining, 109.558594 MB of memory in use. ENERGY: 93120 471.6452 1457.4612 1910.3814 78.9261 -16.1677 -1100.9922 127.8357 0.0000 1915.4307 4844.5204 211.5647 2929.0896 4868.3635 209.7469 PRESSURE: 93160 0 0 0 0 0 0 0 0 0 GPRESSURE: 93160 0 0 0 0 0 0 0 0 0 PRESSAVG: 93160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93160 CPU: 373.843, 0.00397208/step Wall: 373.843, 0.00397208/step, 0.000485476 hours remaining, 109.558594 MB of memory in use. ENERGY: 93160 499.1046 1490.6375 1911.5998 78.4644 -16.0944 -1136.9846 140.2026 0.0000 1882.9845 4849.9146 207.9809 2966.9301 4872.7092 210.6175 PRESSURE: 93200 0 0 0 0 0 0 0 0 0 GPRESSURE: 93200 0 0 0 0 0 0 0 0 0 PRESSAVG: 93200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93200 CPU: 374.001, 0.00395215/step Wall: 374.001, 0.00395215/step, 0.000439127 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93200 461.4767 1446.1206 1908.9563 81.5280 -15.1312 -1068.7557 140.8565 0.0000 1899.1145 4854.1657 209.7625 2955.0512 4876.2960 210.2453 PRESSURE: 93240 0 0 0 0 0 0 0 0 0 GPRESSURE: 93240 0 0 0 0 0 0 0 0 0 PRESSAVG: 93240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93240 CPU: 374.159, 0.0039546/step Wall: 374.159, 0.0039546/step, 0.00039546 hours remaining, 109.558594 MB of memory in use. ENERGY: 93240 502.6341 1486.7190 1915.5849 79.3541 -16.2191 -1140.6492 132.8304 0.0000 1884.6361 4844.8904 208.1633 2960.2543 4867.7948 210.2656 PRESSURE: 93280 0 0 0 0 0 0 0 0 0 GPRESSURE: 93280 0 0 0 0 0 0 0 0 0 PRESSAVG: 93280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93280 CPU: 374.317, 0.00395265/step Wall: 374.317, 0.00395265/step, 0.000351347 hours remaining, 109.558594 MB of memory in use. ENERGY: 93280 465.6046 1476.4239 1910.2068 68.2519 -15.7518 -1112.9229 131.4506 0.0000 1932.7623 4856.0254 213.4790 2923.2631 4879.9855 211.1976 PRESSURE: 93320 0 0 0 0 0 0 0 0 0 GPRESSURE: 93320 0 0 0 0 0 0 0 0 0 PRESSAVG: 93320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93320 CPU: 374.475, 0.00395272/step Wall: 374.475, 0.00395272/step, 0.000307434 hours remaining, 109.558594 MB of memory in use. ENERGY: 93320 459.7322 1491.7659 1910.3260 72.9904 -15.1670 -1096.3520 121.5949 0.0000 1914.3247 4859.2152 211.4425 2944.8905 4882.4047 209.9844 PRESSURE: 93360 0 0 0 0 0 0 0 0 0 GPRESSURE: 93360 0 0 0 0 0 0 0 0 0 PRESSAVG: 93360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93360 CPU: 374.634, 0.00395427/step Wall: 374.634, 0.00395427/step, 0.000263618 hours remaining, 109.558594 MB of memory in use. ENERGY: 93360 499.5898 1493.4607 1902.2878 79.0997 -15.4201 -1122.2725 125.6260 0.0000 1909.1280 4871.4994 210.8685 2962.3714 4894.7865 211.5132 PRESSURE: 93400 0 0 0 0 0 0 0 0 0 GPRESSURE: 93400 0 0 0 0 0 0 0 0 0 PRESSAVG: 93400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93400 0 0 0 0 0 0 0 0 0 TIMING: 93400 CPU: 374.794, 0.0040168/step Wall: 374.794, 0.0040168/step, 0.000223156 hours remaining, 109.558594 MB of memory in use. ENERGY: 93400 507.2775 1450.5350 1918.0509 86.4610 -15.5873 -1122.3493 133.6612 0.0000 1906.5431 4864.5920 210.5830 2958.0489 4887.2136 211.1448 PRESSURE: 93440 0 0 0 0 0 0 0 0 0 GPRESSURE: 93440 0 0 0 0 0 0 0 0 0 PRESSAVG: 93440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93440 0 0 0 0 0 0 0 0 0 TIMING: 93440 CPU: 374.952, 0.00395425/step Wall: 374.952, 0.00395425/step, 0.000175744 hours remaining, 109.558594 MB of memory in use. ENERGY: 93440 495.4256 1484.5060 1890.8056 79.7054 -15.3357 -1106.1850 136.3061 0.0000 1897.8016 4863.0295 209.6175 2965.2279 4886.0048 211.7053 PRESSURE: 93480 0 0 0 0 0 0 0 0 0 GPRESSURE: 93480 0 0 0 0 0 0 0 0 0 PRESSAVG: 93480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93480 0 0 0 0 0 0 0 0 0 TIMING: 93480 CPU: 375.111, 0.00395235/step Wall: 375.111, 0.00395235/step, 0.000131745 hours remaining, 109.558594 MB of memory in use. ENERGY: 93480 496.4320 1463.4011 1893.5482 75.1694 -15.7118 -1096.3486 132.1317 0.0000 1898.8117 4847.4338 209.7290 2948.6221 4871.1387 209.4207 PRESSURE: 93520 0 0 0 0 0 0 0 0 0 GPRESSURE: 93520 0 0 0 0 0 0 0 0 0 PRESSAVG: 93520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93520 0 0 0 0 0 0 0 0 0 TIMING: 93520 CPU: 375.269, 0.00395038/step Wall: 375.269, 0.00395038/step, 8.77861e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 93520 504.7647 1493.5954 1903.0582 78.7468 -16.1627 -1129.2931 141.2889 0.0000 1878.7722 4854.7704 207.5156 2975.9982 4876.2069 209.8145 PRESSURE: 93560 0 0 0 0 0 0 0 0 0 GPRESSURE: 93560 0 0 0 0 0 0 0 0 0 PRESSAVG: 93560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93560 0 0 0 0 0 0 0 0 0 TIMING: 93560 CPU: 375.427, 0.003953/step Wall: 375.427, 0.003953/step, 4.39222e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 93560 477.9931 1456.4508 1927.5259 64.2081 -15.0621 -1124.0545 133.8341 0.0000 1939.8337 4860.7291 214.2600 2920.8954 4886.3081 210.2321 PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 PRESSAVG: 93600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93600 0 0 0 0 0 0 0 0 0 TIMING: 93600 CPU: 375.585, 0.00394683/step Wall: 375.585, 0.00394683/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93600 487.1242 1444.5322 1950.9926 80.6146 -16.0843 -1121.6366 118.9387 0.0000 1925.4414 4869.9227 212.6704 2944.4814 4892.2096 211.4956 TCL: Setting parameter langevintemp to 215 TCL: Running for 600 steps PRESSURE: 93600 0 0 0 0 0 0 0 0 0 GPRESSURE: 93600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 93600 487.1242 1444.5322 1950.9926 80.6146 -16.0843 -1121.6366 118.9387 0.0000 1925.4055 4869.8869 212.6664 2944.4814 4893.2533 212.6664 PRESSURE: 93640 0 0 0 0 0 0 0 0 0 GPRESSURE: 93640 0 0 0 0 0 0 0 0 0 PRESSAVG: 93640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93640 CPU: 375.752, 0.00403737/step Wall: 375.752, 0.00403737/step, 0.000628036 hours remaining, 109.558594 MB of memory in use. ENERGY: 93640 499.6141 1473.9577 1910.9197 75.2297 -16.1779 -1107.8267 115.6345 0.0000 1933.1263 4884.4774 213.5192 2951.3511 4908.1637 212.6075 PRESSURE: 93680 0 0 0 0 0 0 0 0 0 GPRESSURE: 93680 0 0 0 0 0 0 0 0 0 PRESSAVG: 93680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93680 CPU: 375.91, 0.00395273/step Wall: 375.91, 0.00395273/step, 0.00057095 hours remaining, 109.558594 MB of memory in use. ENERGY: 93680 478.8987 1489.6112 1927.5024 71.7697 -15.6574 -1123.3433 122.5216 0.0000 1935.1538 4886.4568 213.7431 2951.3029 4909.6127 212.4662 PRESSURE: 93720 0 0 0 0 0 0 0 0 0 GPRESSURE: 93720 0 0 0 0 0 0 0 0 0 PRESSAVG: 93720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93720 CPU: 376.068, 0.0039514/step Wall: 376.068, 0.0039514/step, 0.000526853 hours remaining, 109.558594 MB of memory in use. ENERGY: 93720 493.9274 1470.9253 1913.9928 67.0283 -16.0101 -1122.1841 128.3665 0.0000 1940.3840 4876.4300 214.3208 2936.0460 4901.0059 213.1199 PRESSURE: 93760 0 0 0 0 0 0 0 0 0 GPRESSURE: 93760 0 0 0 0 0 0 0 0 0 PRESSAVG: 93760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93760 CPU: 376.226, 0.00395232/step Wall: 376.226, 0.00395229/step, 0.000483058 hours remaining, 109.558594 MB of memory in use. ENERGY: 93760 486.2039 1467.1789 1914.9311 70.7735 -15.8370 -1114.8851 133.4037 0.0000 1932.9064 4874.6753 213.4949 2941.7689 4899.5331 212.4465 PRESSURE: 93800 0 0 0 0 0 0 0 0 0 GPRESSURE: 93800 0 0 0 0 0 0 0 0 0 PRESSAVG: 93800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93800 CPU: 376.384, 0.00395175/step Wall: 376.384, 0.00395175/step, 0.000439084 hours remaining, 109.558594 MB of memory in use. ENERGY: 93800 492.2073 1457.7593 1931.2306 79.6934 -15.5104 -1118.4880 135.5857 0.0000 1901.3189 4863.7968 210.0060 2962.4779 4885.6799 211.6060 PRESSURE: 93840 0 0 0 0 0 0 0 0 0 GPRESSURE: 93840 0 0 0 0 0 0 0 0 0 PRESSAVG: 93840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93840 CPU: 376.542, 0.0039569/step Wall: 376.542, 0.0039569/step, 0.00039569 hours remaining, 109.558594 MB of memory in use. ENERGY: 93840 484.1768 1448.6728 1935.7381 79.4328 -15.4502 -1128.8125 138.5554 0.0000 1917.4843 4859.7974 211.7915 2942.3131 4882.8592 211.4939 PRESSURE: 93880 0 0 0 0 0 0 0 0 0 GPRESSURE: 93880 0 0 0 0 0 0 0 0 0 PRESSAVG: 93880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93880 CPU: 376.7, 0.00395335/step Wall: 376.7, 0.00395337/step, 0.000351411 hours remaining, 109.558594 MB of memory in use. ENERGY: 93880 466.8658 1462.9115 1913.4647 80.2891 -16.0452 -1115.0014 143.2379 0.0000 1936.1423 4871.8648 213.8523 2935.7225 4893.7848 209.9348 PRESSURE: 93920 0 0 0 0 0 0 0 0 0 GPRESSURE: 93920 0 0 0 0 0 0 0 0 0 PRESSAVG: 93920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93920 CPU: 376.859, 0.00396582/step Wall: 376.859, 0.00396582/step, 0.000308453 hours remaining, 109.558594 MB of memory in use. ENERGY: 93920 484.2853 1478.0530 1933.0710 80.0758 -15.8921 -1122.1846 143.3655 0.0000 1883.2808 4864.0546 208.0136 2980.7738 4888.5665 211.0544 PRESSURE: 93960 0 0 0 0 0 0 0 0 0 GPRESSURE: 93960 0 0 0 0 0 0 0 0 0 PRESSAVG: 93960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 93960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 93960 CPU: 377.017, 0.00395082/step Wall: 377.017, 0.00395082/step, 0.000263388 hours remaining, 109.558594 MB of memory in use. ENERGY: 93960 495.5963 1457.1194 1893.6455 67.6993 -16.3122 -1118.5100 139.6731 0.0000 1947.4683 4866.3798 215.1033 2918.9115 4890.6053 211.0314 PRESSURE: 94000 0 0 0 0 0 0 0 0 0 GPRESSURE: 94000 0 0 0 0 0 0 0 0 0 PRESSAVG: 94000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94000 0 0 0 0 0 0 0 0 0 TIMING: 94000 CPU: 377.175, 0.00395225/step Wall: 377.175, 0.00395225/step, 0.00021957 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94000 513.8125 1439.7889 1919.5110 76.6075 -16.0201 -1116.9182 144.9386 0.0000 1896.8814 4858.6016 209.5158 2961.7202 4880.6482 211.2635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 94000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 94000 WRITING COORDINATES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 94000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 94040 0 0 0 0 0 0 0 0 0 GPRESSURE: 94040 0 0 0 0 0 0 0 0 0 PRESSAVG: 94040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94040 0 0 0 0 0 0 0 0 0 TIMING: 94040 CPU: 377.37, 0.00486215/step Wall: 377.37, 0.00486215/step, 0.000216095 hours remaining, 109.558594 MB of memory in use. ENERGY: 94040 480.7761 1473.4442 1924.2000 73.5818 -15.4284 -1109.7188 138.0486 0.0000 1910.1049 4875.0084 210.9764 2964.9035 4898.8734 211.4470 PRESSURE: 94080 0 0 0 0 0 0 0 0 0 GPRESSURE: 94080 0 0 0 0 0 0 0 0 0 PRESSAVG: 94080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94080 0 0 0 0 0 0 0 0 0 TIMING: 94080 CPU: 377.528, 0.00395395/step Wall: 377.528, 0.00395395/step, 0.000131798 hours remaining, 109.558594 MB of memory in use. ENERGY: 94080 492.3194 1480.0206 1905.3120 83.2057 -15.5947 -1124.8694 138.0848 0.0000 1930.0287 4888.5072 213.1770 2958.4785 4911.6441 211.6725 PRESSURE: 94120 0 0 0 0 0 0 0 0 0 GPRESSURE: 94120 0 0 0 0 0 0 0 0 0 PRESSAVG: 94120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94120 0 0 0 0 0 0 0 0 0 TIMING: 94120 CPU: 377.686, 0.003954/step Wall: 377.686, 0.003954/step, 8.78667e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 94120 504.8613 1466.4882 1912.7208 87.6988 -15.4154 -1099.8460 129.9163 0.0000 1905.2223 4891.6463 210.4371 2986.4240 4913.8098 212.8329 PRESSURE: 94160 0 0 0 0 0 0 0 0 0 GPRESSURE: 94160 0 0 0 0 0 0 0 0 0 PRESSAVG: 94160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94160 0 0 0 0 0 0 0 0 0 TIMING: 94160 CPU: 377.845, 0.00396768/step Wall: 377.845, 0.00396768/step, 4.40853e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 94160 520.3127 1486.0714 1930.9112 73.8847 -15.3308 -1136.1013 131.6857 0.0000 1909.9463 4901.3799 210.9589 2991.4336 4925.5004 214.3239 PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 PRESSAVG: 94200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94200 0 0 0 0 0 0 0 0 0 TIMING: 94200 CPU: 378.003, 0.00394527/step Wall: 378.003, 0.00394527/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 94200 510.5641 1460.4398 1916.5179 82.4766 -15.5331 -1106.9689 129.3543 0.0000 1922.1128 4898.9634 212.3027 2976.8506 4923.6868 212.6813 TCL: Setting parameter langevintemp to 216 TCL: Running for 600 steps PRESSURE: 94200 0 0 0 0 0 0 0 0 0 GPRESSURE: 94200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 94200 510.5641 1460.4398 1916.5179 82.4766 -15.5331 -1106.9689 129.3543 0.0000 1922.0832 4898.9339 212.2994 2976.8506 4923.1947 212.2994 PRESSURE: 94240 0 0 0 0 0 0 0 0 0 GPRESSURE: 94240 0 0 0 0 0 0 0 0 0 PRESSAVG: 94240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94240 CPU: 378.166, 0.00395165/step Wall: 378.166, 0.00395165/step, 0.000614701 hours remaining, 109.558594 MB of memory in use. ENERGY: 94240 518.8778 1488.1692 1929.1192 86.1884 -15.6135 -1128.6582 129.6393 0.0000 1886.0265 4893.7487 208.3169 3007.7222 4916.4390 213.7701 PRESSURE: 94280 0 0 0 0 0 0 0 0 0 GPRESSURE: 94280 0 0 0 0 0 0 0 0 0 PRESSAVG: 94280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94280 CPU: 378.324, 0.00395178/step Wall: 378.324, 0.00395178/step, 0.000570812 hours remaining, 109.558594 MB of memory in use. ENERGY: 94280 474.5583 1515.8519 1917.2792 72.5641 -16.0870 -1130.4155 130.1705 0.0000 1920.8172 4884.7387 212.1596 2963.9214 4909.3435 212.3746 PRESSURE: 94320 0 0 0 0 0 0 0 0 0 GPRESSURE: 94320 0 0 0 0 0 0 0 0 0 PRESSAVG: 94320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94320 CPU: 378.482, 0.00395425/step Wall: 378.482, 0.00395425/step, 0.000527233 hours remaining, 109.558594 MB of memory in use. ENERGY: 94320 505.8537 1475.4645 1923.8954 75.5405 -15.5112 -1117.9759 128.5040 0.0000 1910.9398 4886.7108 211.0686 2975.7710 4910.3893 212.3106 PRESSURE: 94360 0 0 0 0 0 0 0 0 0 GPRESSURE: 94360 0 0 0 0 0 0 0 0 0 PRESSAVG: 94360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94360 CPU: 378.641, 0.00395632/step Wall: 378.641, 0.00395632/step, 0.000483551 hours remaining, 109.558594 MB of memory in use. ENERGY: 94360 516.3044 1448.3696 1937.8088 74.8206 -15.1860 -1130.7309 121.7617 0.0000 1919.7355 4872.8837 212.0401 2953.1482 4898.0913 212.5427 PRESSURE: 94400 0 0 0 0 0 0 0 0 0 GPRESSURE: 94400 0 0 0 0 0 0 0 0 0 PRESSAVG: 94400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94400 CPU: 378.8, 0.00396942/step Wall: 378.8, 0.00396942/step, 0.000441047 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94400 485.1092 1510.0955 1941.6857 77.1513 -16.3527 -1135.2563 129.0607 0.0000 1881.2342 4872.7275 207.7876 2991.4933 4894.8107 211.7972 PRESSURE: 94440 0 0 0 0 0 0 0 0 0 GPRESSURE: 94440 0 0 0 0 0 0 0 0 0 PRESSAVG: 94440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94440 CPU: 378.958, 0.00395352/step Wall: 378.958, 0.00395352/step, 0.000395352 hours remaining, 109.558594 MB of memory in use. ENERGY: 94440 517.9622 1472.7572 1917.7761 75.3013 -17.2197 -1107.8395 132.2510 0.0000 1885.7370 4876.7257 208.2849 2990.9886 4899.1092 212.1778 PRESSURE: 94480 0 0 0 0 0 0 0 0 0 GPRESSURE: 94480 0 0 0 0 0 0 0 0 0 PRESSAVG: 94480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94480 CPU: 379.116, 0.00395105/step Wall: 379.116, 0.00395105/step, 0.000351204 hours remaining, 109.558594 MB of memory in use. ENERGY: 94480 497.9851 1431.5749 1923.5907 73.7785 -15.5510 -1116.3351 125.1899 0.0000 1943.4326 4863.6656 214.6575 2920.2330 4888.1806 212.0791 PRESSURE: 94520 0 0 0 0 0 0 0 0 0 GPRESSURE: 94520 0 0 0 0 0 0 0 0 0 PRESSAVG: 94520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94520 CPU: 379.274, 0.0039515/step Wall: 379.274, 0.0039515/step, 0.000307339 hours remaining, 109.558594 MB of memory in use. ENERGY: 94520 515.5959 1474.2524 1922.3791 73.2496 -15.3181 -1143.2004 126.8789 0.0000 1908.5250 4862.3623 210.8019 2953.8373 4885.7368 210.3956 PRESSURE: 94560 0 0 0 0 0 0 0 0 0 GPRESSURE: 94560 0 0 0 0 0 0 0 0 0 PRESSAVG: 94560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94560 CPU: 379.432, 0.00395042/step Wall: 379.432, 0.00395042/step, 0.000263362 hours remaining, 109.558594 MB of memory in use. ENERGY: 94560 486.6199 1470.5524 1907.3747 81.1436 -16.2000 -1131.5664 126.8803 0.0000 1935.3892 4860.1937 213.7691 2924.8045 4882.5823 211.0502 PRESSURE: 94600 0 0 0 0 0 0 0 0 0 GPRESSURE: 94600 0 0 0 0 0 0 0 0 0 PRESSAVG: 94600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94600 0 0 0 0 0 0 0 0 0 TIMING: 94600 CPU: 379.59, 0.00395193/step Wall: 379.59, 0.0039519/step, 0.00021955 hours remaining, 109.558594 MB of memory in use. ENERGY: 94600 513.1928 1468.9487 1920.2477 81.3164 -15.9573 -1142.3974 131.0492 0.0000 1932.3133 4888.7135 213.4294 2956.4002 4911.9984 213.0447 PRESSURE: 94640 0 0 0 0 0 0 0 0 0 GPRESSURE: 94640 0 0 0 0 0 0 0 0 0 PRESSAVG: 94640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94640 0 0 0 0 0 0 0 0 0 TIMING: 94640 CPU: 379.749, 0.00396685/step Wall: 379.749, 0.00396687/step, 0.000176306 hours remaining, 109.558594 MB of memory in use. ENERGY: 94640 513.2462 1487.6506 1924.9278 74.6723 -16.3835 -1129.7355 136.1591 0.0000 1910.8272 4901.3642 211.0562 2990.5370 4925.3539 213.7299 PRESSURE: 94680 0 0 0 0 0 0 0 0 0 GPRESSURE: 94680 0 0 0 0 0 0 0 0 0 PRESSAVG: 94680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94680 0 0 0 0 0 0 0 0 0 TIMING: 94680 CPU: 379.907, 0.00395245/step Wall: 379.907, 0.00395245/step, 0.000131748 hours remaining, 109.558594 MB of memory in use. ENERGY: 94680 482.2149 1514.4362 1902.5804 70.4234 -16.3727 -1137.0267 141.4759 0.0000 1946.8505 4904.5819 215.0351 2957.7314 4927.3391 213.1069 PRESSURE: 94720 0 0 0 0 0 0 0 0 0 GPRESSURE: 94720 0 0 0 0 0 0 0 0 0 PRESSAVG: 94720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94720 0 0 0 0 0 0 0 0 0 TIMING: 94720 CPU: 380.065, 0.0039511/step Wall: 380.065, 0.0039511/step, 8.78023e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 94720 512.6094 1498.2979 1904.7714 69.6318 -15.7998 -1111.7243 127.9393 0.0000 1909.8313 4895.5571 210.9462 2985.7258 4917.6371 212.6694 PRESSURE: 94760 0 0 0 0 0 0 0 0 0 GPRESSURE: 94760 0 0 0 0 0 0 0 0 0 PRESSAVG: 94760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94760 0 0 0 0 0 0 0 0 0 TIMING: 94760 CPU: 380.223, 0.00395058/step Wall: 380.223, 0.00395058/step, 4.38953e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 94760 501.8790 1471.5225 1915.9144 82.4284 -16.3541 -1129.3204 129.5899 0.0000 1934.8051 4890.4648 213.7046 2955.6596 4913.2480 213.7416 PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 PRESSAVG: 94800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94800 0 0 0 0 0 0 0 0 0 TIMING: 94800 CPU: 380.381, 0.00394572/step Wall: 380.381, 0.00394572/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94800 499.8152 1480.3496 1925.2619 77.6591 -16.0567 -1133.1784 131.8305 0.0000 1933.9920 4899.6734 213.6148 2965.6814 4923.0660 213.1240 TCL: Setting parameter langevintemp to 217 TCL: Running for 600 steps PRESSURE: 94800 0 0 0 0 0 0 0 0 0 GPRESSURE: 94800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 94800 499.8152 1480.3496 1925.2619 77.6591 -16.0567 -1133.1784 131.8305 0.0000 1933.9632 4899.6446 213.6116 2965.6814 4923.6354 213.6116 PRESSURE: 94840 0 0 0 0 0 0 0 0 0 GPRESSURE: 94840 0 0 0 0 0 0 0 0 0 PRESSAVG: 94840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94840 CPU: 380.544, 0.00395375/step Wall: 380.544, 0.00395375/step, 0.000615028 hours remaining, 109.558594 MB of memory in use. ENERGY: 94840 498.2966 1474.4114 1925.9243 76.4045 -15.7181 -1110.5659 121.9376 0.0000 1937.2909 4907.9813 213.9792 2970.6904 4932.1974 214.4467 PRESSURE: 94880 0 0 0 0 0 0 0 0 0 GPRESSURE: 94880 0 0 0 0 0 0 0 0 0 PRESSAVG: 94880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94880 CPU: 380.702, 0.00394837/step Wall: 380.702, 0.00394837/step, 0.00057032 hours remaining, 109.558594 MB of memory in use. ENERGY: 94880 491.2709 1460.8015 1926.2289 76.5850 -15.7985 -1094.4023 131.0116 0.0000 1952.9593 4928.6565 215.7098 2975.6972 4950.5518 215.6480 PRESSURE: 94920 0 0 0 0 0 0 0 0 0 GPRESSURE: 94920 0 0 0 0 0 0 0 0 0 PRESSAVG: 94920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94920 CPU: 380.861, 0.00396755/step Wall: 380.861, 0.00396755/step, 0.000529007 hours remaining, 109.558594 MB of memory in use. ENERGY: 94920 505.9608 1472.9129 1932.2719 72.6779 -16.1184 -1136.6412 127.5470 0.0000 1959.3509 4917.9619 216.4158 2958.6109 4943.6712 214.2994 PRESSURE: 94960 0 0 0 0 0 0 0 0 0 GPRESSURE: 94960 0 0 0 0 0 0 0 0 0 PRESSAVG: 94960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 94960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 94960 CPU: 381.019, 0.00395245/step Wall: 381.019, 0.00395245/step, 0.000483077 hours remaining, 109.558594 MB of memory in use. ENERGY: 94960 516.6510 1470.0172 1916.6501 77.7049 -16.3810 -1097.0686 120.0530 0.0000 1926.3340 4913.9606 212.7690 2987.6266 4937.8262 214.5484 PRESSURE: 95000 0 0 0 0 0 0 0 0 0 GPRESSURE: 95000 0 0 0 0 0 0 0 0 0 PRESSAVG: 95000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95000 CPU: 381.177, 0.00395232/step Wall: 381.177, 0.00395232/step, 0.000439147 hours remaining, 109.558594 MB of memory in use. ENERGY: 95000 515.1442 1471.9408 1927.5262 76.7782 -16.1530 -1126.2985 125.8717 0.0000 1954.8271 4929.6367 215.9161 2974.8095 4951.5419 213.7507 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 95040 0 0 0 0 0 0 0 0 0 GPRESSURE: 95040 0 0 0 0 0 0 0 0 0 PRESSAVG: 95040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95040 CPU: 381.371, 0.0048498/step Wall: 381.371, 0.00484977/step, 0.000484977 hours remaining, 109.558594 MB of memory in use. ENERGY: 95040 519.7223 1490.9994 1919.1030 86.7631 -16.2445 -1116.7362 129.1383 0.0000 1915.7388 4928.4842 211.5987 3012.7454 4950.9928 215.7687 PRESSURE: 95080 0 0 0 0 0 0 0 0 0 GPRESSURE: 95080 0 0 0 0 0 0 0 0 0 PRESSAVG: 95080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95080 CPU: 381.529, 0.00395415/step Wall: 381.529, 0.00395417/step, 0.000351482 hours remaining, 109.558594 MB of memory in use. ENERGY: 95080 479.4975 1450.2235 1909.8654 78.9307 -15.8042 -1101.9406 140.3912 0.0000 1992.7793 4933.9428 220.1080 2941.1635 4959.7405 214.5939 PRESSURE: 95120 0 0 0 0 0 0 0 0 0 GPRESSURE: 95120 0 0 0 0 0 0 0 0 0 PRESSAVG: 95120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95120 CPU: 381.687, 0.00395118/step Wall: 381.687, 0.00395118/step, 0.000307314 hours remaining, 109.558594 MB of memory in use. ENERGY: 95120 511.8846 1491.2751 1924.9316 79.6941 -15.5491 -1133.6367 136.1441 0.0000 1932.7897 4927.5335 213.4820 2994.7438 4952.0261 214.3008 PRESSURE: 95160 0 0 0 0 0 0 0 0 0 GPRESSURE: 95160 0 0 0 0 0 0 0 0 0 PRESSAVG: 95160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95160 CPU: 381.846, 0.00397102/step Wall: 381.846, 0.00397102/step, 0.000264735 hours remaining, 109.558594 MB of memory in use. ENERGY: 95160 523.4456 1510.0790 1894.6589 76.0571 -15.7888 -1116.7451 126.2701 0.0000 1924.9897 4922.9664 212.6205 2997.9767 4945.3252 215.1621 PRESSURE: 95200 0 0 0 0 0 0 0 0 0 GPRESSURE: 95200 0 0 0 0 0 0 0 0 0 PRESSAVG: 95200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95200 0 0 0 0 0 0 0 0 0 TIMING: 95200 CPU: 382.004, 0.0039518/step Wall: 382.004, 0.0039518/step, 0.000219544 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95200 506.5715 1496.4722 1904.3636 75.6941 -15.7473 -1113.7109 127.5432 0.0000 1939.0207 4920.2069 214.1702 2981.1863 4944.8381 213.6677 PRESSURE: 95240 0 0 0 0 0 0 0 0 0 GPRESSURE: 95240 0 0 0 0 0 0 0 0 0 PRESSAVG: 95240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95240 0 0 0 0 0 0 0 0 0 TIMING: 95240 CPU: 382.162, 0.00395175/step Wall: 382.162, 0.00395175/step, 0.000175633 hours remaining, 109.558594 MB of memory in use. ENERGY: 95240 503.0782 1490.9248 1945.6531 74.7249 -15.3355 -1119.0062 123.2605 0.0000 1933.7234 4937.0233 213.5851 3003.2998 4959.9085 216.1659 PRESSURE: 95280 0 0 0 0 0 0 0 0 0 GPRESSURE: 95280 0 0 0 0 0 0 0 0 0 PRESSAVG: 95280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95280 0 0 0 0 0 0 0 0 0 TIMING: 95280 CPU: 382.32, 0.00395252/step Wall: 382.32, 0.00395252/step, 0.000131751 hours remaining, 109.558594 MB of memory in use. ENERGY: 95280 530.3097 1475.1809 1925.9615 65.9625 -15.9018 -1129.6302 129.7242 0.0000 1990.6235 4972.2303 219.8699 2981.6068 4996.0388 217.5515 PRESSURE: 95320 0 0 0 0 0 0 0 0 0 GPRESSURE: 95320 0 0 0 0 0 0 0 0 0 PRESSAVG: 95320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95320 0 0 0 0 0 0 0 0 0 TIMING: 95320 CPU: 382.479, 0.00395545/step Wall: 382.479, 0.00395545/step, 8.7899e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 95320 521.5920 1491.6393 1930.9527 91.1838 -15.7191 -1113.9830 133.8831 0.0000 1947.8733 4987.4221 215.1480 3039.5488 5009.6930 217.9520 PRESSURE: 95360 0 0 0 0 0 0 0 0 0 GPRESSURE: 95360 0 0 0 0 0 0 0 0 0 PRESSAVG: 95360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95360 0 0 0 0 0 0 0 0 0 TIMING: 95360 CPU: 382.637, 0.00395622/step Wall: 382.637, 0.00395622/step, 4.3958e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 95360 513.3416 1505.6533 1940.3755 71.4366 -16.4860 -1125.8199 133.6387 0.0000 1980.9803 5003.1201 218.8048 3022.1398 5027.0718 218.1897 PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 PRESSAVG: 95400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95400 0 0 0 0 0 0 0 0 0 TIMING: 95400 CPU: 382.795, 0.00396235/step Wall: 382.795, 0.00396235/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 95400 519.7454 1475.1806 1913.2990 78.7231 -16.6173 -1095.7077 129.4401 0.0000 1997.3680 5001.4314 220.6149 3004.0634 5025.3592 219.0213 TCL: Setting parameter langevintemp to 218 TCL: Running for 600 steps PRESSURE: 95400 0 0 0 0 0 0 0 0 0 GPRESSURE: 95400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 95400 519.7454 1475.1806 1913.2990 78.7231 -16.6173 -1095.7077 129.4401 0.0000 1997.3353 5001.3988 220.6113 3004.0634 5025.5727 220.6113 PRESSURE: 95440 0 0 0 0 0 0 0 0 0 GPRESSURE: 95440 0 0 0 0 0 0 0 0 0 PRESSAVG: 95440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95440 CPU: 382.959, 0.0039509/step Wall: 382.959, 0.0039509/step, 0.000614584 hours remaining, 109.558594 MB of memory in use. ENERGY: 95440 537.1934 1533.4171 1920.5922 69.5709 -16.2597 -1107.9639 145.3630 0.0000 1937.2398 5019.1528 213.9735 3081.9130 5042.4496 218.2544 PRESSURE: 95480 0 0 0 0 0 0 0 0 0 GPRESSURE: 95480 0 0 0 0 0 0 0 0 0 PRESSAVG: 95480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95480 CPU: 383.117, 0.00395477/step Wall: 383.117, 0.00395477/step, 0.000571245 hours remaining, 109.558594 MB of memory in use. ENERGY: 95480 522.8937 1494.9733 1923.8585 74.3915 -16.8443 -1089.4798 148.0534 0.0000 1973.5815 5031.4276 217.9876 3057.8461 5057.0759 219.1808 PRESSURE: 95520 0 0 0 0 0 0 0 0 0 GPRESSURE: 95520 0 0 0 0 0 0 0 0 0 PRESSAVG: 95520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95520 CPU: 383.276, 0.00395538/step Wall: 383.276, 0.00395538/step, 0.000527383 hours remaining, 109.558594 MB of memory in use. ENERGY: 95520 503.1720 1480.6903 1916.1863 74.5798 -16.3860 -1120.7013 140.0754 0.0000 2028.8570 5006.4734 224.0929 2977.6165 5033.5532 219.4705 PRESSURE: 95560 0 0 0 0 0 0 0 0 0 GPRESSURE: 95560 0 0 0 0 0 0 0 0 0 PRESSAVG: 95560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95560 CPU: 383.434, 0.00395172/step Wall: 383.434, 0.00395172/step, 0.000482988 hours remaining, 109.558594 MB of memory in use. ENERGY: 95560 522.5748 1482.0878 1921.5836 86.7892 -16.2827 -1119.4081 133.0026 0.0000 1983.5857 4993.9330 219.0926 3010.3473 5020.8453 219.3715 PRESSURE: 95600 0 0 0 0 0 0 0 0 0 GPRESSURE: 95600 0 0 0 0 0 0 0 0 0 PRESSAVG: 95600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95600 CPU: 383.592, 0.00395425/step Wall: 383.592, 0.00395425/step, 0.000439361 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 95600 520.7117 1501.7146 1914.9450 80.3250 -15.9406 -1113.7155 128.0948 0.0000 2000.3944 5016.5294 220.9491 3016.1350 5043.0556 217.9993 PRESSURE: 95640 0 0 0 0 0 0 0 0 0 GPRESSURE: 95640 0 0 0 0 0 0 0 0 0 PRESSAVG: 95640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95640 CPU: 383.75, 0.0039682/step Wall: 383.75, 0.0039682/step, 0.00039682 hours remaining, 109.558594 MB of memory in use. ENERGY: 95640 512.1136 1520.9962 1903.0638 80.6985 -15.4199 -1120.8677 130.4321 0.0000 1998.9706 5009.9873 220.7919 3011.0166 5035.4374 219.8559 PRESSURE: 95680 0 0 0 0 0 0 0 0 0 GPRESSURE: 95680 0 0 0 0 0 0 0 0 0 PRESSAVG: 95680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95680 CPU: 383.909, 0.0039544/step Wall: 383.909, 0.0039544/step, 0.000351502 hours remaining, 109.558594 MB of memory in use. ENERGY: 95680 515.0833 1536.2946 1909.9111 74.7897 -15.0455 -1136.3257 141.6741 0.0000 1983.8352 5010.2166 219.1201 3026.3814 5033.9006 219.7784 PRESSURE: 95720 0 0 0 0 0 0 0 0 0 GPRESSURE: 95720 0 0 0 0 0 0 0 0 0 PRESSAVG: 95720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95720 CPU: 384.067, 0.00395157/step Wall: 384.067, 0.00395157/step, 0.000307345 hours remaining, 109.558594 MB of memory in use. ENERGY: 95720 518.8220 1505.3377 1917.6856 89.0155 -15.6262 -1119.9161 142.7447 0.0000 1962.6542 5000.7172 216.7806 3038.0630 5024.0123 218.8577 PRESSURE: 95760 0 0 0 0 0 0 0 0 0 GPRESSURE: 95760 0 0 0 0 0 0 0 0 0 PRESSAVG: 95760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 95760 CPU: 384.225, 0.00395125/step Wall: 384.225, 0.00395125/step, 0.000263417 hours remaining, 109.558594 MB of memory in use. ENERGY: 95760 503.6099 1514.3669 1914.1311 79.1900 -16.3789 -1096.0297 140.0323 0.0000 1959.5776 4998.4990 216.4408 3038.9214 5022.6790 218.7028 PRESSURE: 95800 0 0 0 0 0 0 0 0 0 GPRESSURE: 95800 0 0 0 0 0 0 0 0 0 PRESSAVG: 95800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95800 0 0 0 0 0 0 0 0 0 TIMING: 95800 CPU: 384.383, 0.00395042/step Wall: 384.383, 0.00395042/step, 0.000219468 hours remaining, 109.558594 MB of memory in use. ENERGY: 95800 511.5486 1515.8685 1936.5652 75.9908 -15.8754 -1113.1048 132.7205 0.0000 1964.0791 5007.7924 216.9380 3043.7133 5031.6679 219.4440 PRESSURE: 95840 0 0 0 0 0 0 0 0 0 GPRESSURE: 95840 0 0 0 0 0 0 0 0 0 PRESSAVG: 95840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95840 0 0 0 0 0 0 0 0 0 TIMING: 95840 CPU: 384.541, 0.00395488/step Wall: 384.541, 0.00395488/step, 0.000175772 hours remaining, 109.558594 MB of memory in use. ENERGY: 95840 519.6315 1496.5976 1925.2431 74.1803 -16.0162 -1100.1467 131.5115 0.0000 1977.0261 5008.0273 218.3680 3031.0012 5033.4737 219.1206 PRESSURE: 95880 0 0 0 0 0 0 0 0 0 GPRESSURE: 95880 0 0 0 0 0 0 0 0 0 PRESSAVG: 95880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95880 0 0 0 0 0 0 0 0 0 TIMING: 95880 CPU: 384.699, 0.00394993/step Wall: 384.699, 0.00394993/step, 0.000131664 hours remaining, 109.558594 MB of memory in use. ENERGY: 95880 512.5745 1532.6850 1945.3263 85.4655 -15.5873 -1120.9178 130.3329 0.0000 1936.9294 5006.8084 213.9392 3069.8791 5029.9170 218.5278 PRESSURE: 95920 0 0 0 0 0 0 0 0 0 GPRESSURE: 95920 0 0 0 0 0 0 0 0 0 PRESSAVG: 95920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95920 0 0 0 0 0 0 0 0 0 TIMING: 95920 CPU: 384.858, 0.00396815/step Wall: 384.858, 0.00396815/step, 8.81811e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 95920 505.4989 1537.2275 1928.8127 75.5321 -15.7919 -1102.2957 128.0588 0.0000 1947.6785 5004.7208 215.1265 3057.0423 5024.5715 218.0393 PRESSURE: 95960 0 0 0 0 0 0 0 0 0 GPRESSURE: 95960 0 0 0 0 0 0 0 0 0 PRESSAVG: 95960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 95960 0 0 0 0 0 0 0 0 0 TIMING: 95960 CPU: 385.016, 0.00395315/step Wall: 385.016, 0.00395315/step, 4.39239e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 95960 536.2836 1502.4197 1914.1040 80.3828 -16.3642 -1113.9305 125.1412 0.0000 1996.1369 5024.1736 220.4789 3028.0367 5049.3063 219.6752 PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 PRESSAVG: 96000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96000 0 0 0 0 0 0 0 0 0 TIMING: 96000 CPU: 385.174, 0.00394968/step Wall: 385.174, 0.00394968/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 537.3313 1495.2200 1913.1779 76.4548 -14.9286 -1128.1109 130.4023 0.0000 2001.1977 5010.7445 221.0379 3009.5468 5035.7902 221.1447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 96000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 96000 WRITING COORDINATES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 96000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 219 TCL: Running for 600 steps PRESSURE: 96000 0 0 0 0 0 0 0 0 0 GPRESSURE: 96000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96000 537.3313 1495.2200 1913.1779 76.4548 -14.9286 -1128.1109 130.4023 0.0000 2001.1617 5010.7085 221.0339 3009.5468 5035.9391 221.0339 PRESSURE: 96040 0 0 0 0 0 0 0 0 0 GPRESSURE: 96040 0 0 0 0 0 0 0 0 0 PRESSAVG: 96040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96040 CPU: 385.369, 0.00395581/step Wall: 385.369, 0.00395581/step, 0.000615347 hours remaining, 109.558594 MB of memory in use. ENERGY: 96040 527.6246 1478.9133 1940.9653 74.2777 -15.0617 -1156.3826 137.5939 0.0000 2012.4100 5000.3403 222.2763 2987.9304 5025.6475 219.0834 PRESSURE: 96080 0 0 0 0 0 0 0 0 0 GPRESSURE: 96080 0 0 0 0 0 0 0 0 0 PRESSAVG: 96080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96080 CPU: 385.527, 0.00395427/step Wall: 385.527, 0.00395427/step, 0.000571173 hours remaining, 109.558594 MB of memory in use. ENERGY: 96080 505.1208 1475.8201 1953.2274 81.4547 -14.2390 -1114.4502 133.5745 0.0000 1987.7116 5008.2198 219.5483 3020.5082 5033.8252 219.1099 PRESSURE: 96120 0 0 0 0 0 0 0 0 0 GPRESSURE: 96120 0 0 0 0 0 0 0 0 0 PRESSAVG: 96120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96120 CPU: 385.686, 0.0039546/step Wall: 385.686, 0.0039546/step, 0.00052728 hours remaining, 109.558594 MB of memory in use. ENERGY: 96120 527.6973 1486.6366 1928.9114 76.4600 -15.3763 -1115.2622 129.0595 0.0000 2005.8554 5023.9818 221.5523 3018.1264 5048.9302 219.7829 LDB: ============= START OF LOAD BALANCING ============== 388.16 LDB: ============== END OF LOAD BALANCING =============== 388.16 LDB: =============== DONE WITH MIGRATION ================ 388.16 PRESSURE: 96160 0 0 0 0 0 0 0 0 0 GPRESSURE: 96160 0 0 0 0 0 0 0 0 0 PRESSAVG: 96160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96160 CPU: 385.845, 0.00397645/step Wall: 385.845, 0.00397645/step, 0.00048601 hours remaining, 109.558594 MB of memory in use. ENERGY: 96160 533.5918 1489.8555 1928.8843 70.7094 -15.3818 -1118.7999 133.3351 0.0000 1993.5623 5015.7567 220.1945 3022.1944 5041.3015 218.7442 PRESSURE: 96200 0 0 0 0 0 0 0 0 0 GPRESSURE: 96200 0 0 0 0 0 0 0 0 0 PRESSAVG: 96200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96200 CPU: 386.003, 0.00395983/step Wall: 386.003, 0.00395983/step, 0.000439981 hours remaining, 109.558594 MB of memory in use. ENERGY: 96200 533.5727 1479.4727 1954.6613 87.3906 -14.4393 -1134.8507 130.1466 0.0000 1942.3045 4978.2585 214.5329 3035.9540 5002.2854 217.5781 LDB: ============= START OF LOAD BALANCING ============== 388.556 LDB: ============== END OF LOAD BALANCING =============== 388.556 LDB: =============== DONE WITH MIGRATION ================ 388.556 PRESSURE: 96240 0 0 0 0 0 0 0 0 0 GPRESSURE: 96240 0 0 0 0 0 0 0 0 0 PRESSAVG: 96240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96240 CPU: 386.161, 0.0039606/step Wall: 386.161, 0.0039606/step, 0.00039606 hours remaining, 109.558594 MB of memory in use. ENERGY: 96240 513.1281 1448.6135 1939.8163 76.5531 -15.5561 -1089.3240 126.2633 0.0000 1983.2482 4982.7424 219.0553 2999.4943 5007.3764 217.0354 PRESSURE: 96280 0 0 0 0 0 0 0 0 0 GPRESSURE: 96280 0 0 0 0 0 0 0 0 0 PRESSAVG: 96280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96280 CPU: 386.319, 0.00394887/step Wall: 386.319, 0.00394887/step, 0.000351011 hours remaining, 109.558594 MB of memory in use. ENERGY: 96280 514.5799 1492.6679 1954.7932 79.1885 -16.0876 -1121.1750 133.4146 0.0000 1954.7917 4992.1731 215.9122 3037.3815 5017.0097 217.5897 PRESSURE: 96320 0 0 0 0 0 0 0 0 0 GPRESSURE: 96320 0 0 0 0 0 0 0 0 0 PRESSAVG: 96320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96320 CPU: 386.477, 0.0039508/step Wall: 386.477, 0.0039508/step, 0.000307285 hours remaining, 109.558594 MB of memory in use. ENERGY: 96320 505.7407 1493.1439 1925.3659 85.6597 -16.0267 -1134.3238 135.7625 0.0000 1997.3849 4992.7072 220.6167 2995.3223 5016.3296 217.1098 PRESSURE: 96360 0 0 0 0 0 0 0 0 0 GPRESSURE: 96360 0 0 0 0 0 0 0 0 0 PRESSAVG: 96360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96360 CPU: 386.636, 0.00395495/step Wall: 386.636, 0.00395495/step, 0.000263663 hours remaining, 109.558594 MB of memory in use. ENERGY: 96360 510.6136 1481.6290 1925.2566 77.1309 -15.2820 -1118.2000 133.3555 0.0000 1993.0995 4987.6031 220.1434 2994.5036 5012.0039 219.4557 PRESSURE: 96400 0 0 0 0 0 0 0 0 0 GPRESSURE: 96400 0 0 0 0 0 0 0 0 0 PRESSAVG: 96400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96400 0 0 0 0 0 0 0 0 0 TIMING: 96400 CPU: 386.794, 0.0039694/step Wall: 386.794, 0.0039694/step, 0.000220522 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96400 521.9016 1519.1165 1926.9235 86.7617 -15.6998 -1134.5647 134.4815 0.0000 1966.0575 5004.9778 217.1565 3038.9203 5029.9538 217.9579 PRESSURE: 96440 0 0 0 0 0 0 0 0 0 GPRESSURE: 96440 0 0 0 0 0 0 0 0 0 PRESSAVG: 96440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96440 0 0 0 0 0 0 0 0 0 TIMING: 96440 CPU: 386.953, 0.00395423/step Wall: 386.953, 0.00395423/step, 0.000175743 hours remaining, 109.558594 MB of memory in use. ENERGY: 96440 505.2183 1509.7041 1927.4175 78.7276 -15.7835 -1134.5057 136.7317 0.0000 1989.5380 4997.0480 219.7500 3007.5100 5021.6606 219.7663 PRESSURE: 96480 0 0 0 0 0 0 0 0 0 GPRESSURE: 96480 0 0 0 0 0 0 0 0 0 PRESSAVG: 96480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96480 0 0 0 0 0 0 0 0 0 TIMING: 96480 CPU: 387.111, 0.00395153/step Wall: 387.111, 0.00395153/step, 0.000131718 hours remaining, 109.558594 MB of memory in use. ENERGY: 96480 525.1227 1548.0088 1918.3127 73.4050 -16.5839 -1120.4831 142.8223 0.0000 1955.1922 5025.7967 215.9564 3070.6045 5047.2102 219.3601 PRESSURE: 96520 0 0 0 0 0 0 0 0 0 GPRESSURE: 96520 0 0 0 0 0 0 0 0 0 PRESSAVG: 96520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96520 0 0 0 0 0 0 0 0 0 TIMING: 96520 CPU: 387.269, 0.00395205/step Wall: 387.269, 0.00395205/step, 8.78233e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 96520 516.1348 1471.9578 1924.9978 82.8720 -16.3178 -1113.4609 135.6157 0.0000 2030.0795 5031.8788 224.2279 3001.7993 5057.5502 220.5222 PRESSURE: 96560 0 0 0 0 0 0 0 0 0 GPRESSURE: 96560 0 0 0 0 0 0 0 0 0 PRESSAVG: 96560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96560 0 0 0 0 0 0 0 0 0 TIMING: 96560 CPU: 387.427, 0.00395045/step Wall: 387.427, 0.00395045/step, 4.38939e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 96560 522.8071 1506.7586 1931.5150 74.8065 -15.7500 -1117.8450 133.2386 0.0000 1999.3320 5034.8627 220.8318 3035.5307 5059.7107 220.9038 PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 PRESSAVG: 96600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96600 0 0 0 0 0 0 0 0 0 TIMING: 96600 CPU: 387.585, 0.00394675/step Wall: 387.585, 0.00394675/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 96600 525.4342 1510.1272 1929.2566 81.1097 -16.3303 -1111.3492 128.6178 0.0000 1954.8664 5001.7323 215.9204 3046.8659 5024.8862 219.5236 TCL: Setting parameter langevintemp to 220 TCL: Running for 600 steps PRESSURE: 96600 0 0 0 0 0 0 0 0 0 GPRESSURE: 96600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 96600 525.4342 1510.1272 1929.2566 81.1097 -16.3303 -1111.3492 128.6178 0.0000 1954.8347 5001.7006 215.9169 3046.8659 5024.7964 215.9169 PRESSURE: 96640 0 0 0 0 0 0 0 0 0 GPRESSURE: 96640 0 0 0 0 0 0 0 0 0 PRESSAVG: 96640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96640 CPU: 387.749, 0.00396885/step Wall: 387.749, 0.00396885/step, 0.000617376 hours remaining, 109.558594 MB of memory in use. ENERGY: 96640 516.0419 1524.6482 1928.0162 73.5286 -16.3782 -1128.4363 123.7708 0.0000 1986.7815 5007.9729 219.4455 3021.1914 5031.3123 218.8568 PRESSURE: 96680 0 0 0 0 0 0 0 0 0 GPRESSURE: 96680 0 0 0 0 0 0 0 0 0 PRESSAVG: 96680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96680 CPU: 387.907, 0.00395628/step Wall: 387.907, 0.00395628/step, 0.000571462 hours remaining, 109.558594 MB of memory in use. ENERGY: 96680 504.0369 1525.1419 1917.0315 87.8241 -15.2401 -1094.5711 125.7406 0.0000 1974.8798 5024.8435 218.1310 3049.9637 5047.5877 219.9552 PRESSURE: 96720 0 0 0 0 0 0 0 0 0 GPRESSURE: 96720 0 0 0 0 0 0 0 0 0 PRESSAVG: 96720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96720 CPU: 388.065, 0.00395355/step Wall: 388.065, 0.00395355/step, 0.00052714 hours remaining, 109.558594 MB of memory in use. ENERGY: 96720 504.9691 1516.5388 1944.4962 84.7731 -15.1688 -1123.4874 134.1819 0.0000 1990.0632 5036.3662 219.8080 3046.3030 5061.0466 220.9211 PRESSURE: 96760 0 0 0 0 0 0 0 0 0 GPRESSURE: 96760 0 0 0 0 0 0 0 0 0 PRESSAVG: 96760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96760 CPU: 388.223, 0.00395097/step Wall: 388.223, 0.00395097/step, 0.000482897 hours remaining, 109.558594 MB of memory in use. ENERGY: 96760 509.3203 1490.6226 1935.4194 79.2706 -16.1571 -1111.5665 132.9406 0.0000 2028.2941 5048.1441 224.0307 3019.8499 5072.9306 220.3630 PRESSURE: 96800 0 0 0 0 0 0 0 0 0 GPRESSURE: 96800 0 0 0 0 0 0 0 0 0 PRESSAVG: 96800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96800 CPU: 388.382, 0.00395747/step Wall: 388.382, 0.00395747/step, 0.000439719 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 96800 496.0507 1538.6765 1917.9894 84.3041 -16.6178 -1092.7777 123.2394 0.0000 2009.2201 5060.0848 221.9240 3050.8647 5084.2938 222.7129 PRESSURE: 96840 0 0 0 0 0 0 0 0 0 GPRESSURE: 96840 0 0 0 0 0 0 0 0 0 PRESSAVG: 96840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96840 CPU: 388.54, 0.00396045/step Wall: 388.54, 0.00396045/step, 0.000396045 hours remaining, 109.558594 MB of memory in use. ENERGY: 96840 480.1486 1542.0374 1930.7148 79.7419 -16.7803 -1119.8196 130.9363 0.0000 2023.5223 5050.5015 223.5037 3026.9792 5076.4552 222.0787 PRESSURE: 96880 0 0 0 0 0 0 0 0 0 GPRESSURE: 96880 0 0 0 0 0 0 0 0 0 PRESSAVG: 96880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96880 CPU: 388.698, 0.00395205/step Wall: 388.698, 0.00395205/step, 0.000351293 hours remaining, 109.558594 MB of memory in use. ENERGY: 96880 509.9738 1490.9693 1932.8871 75.4947 -15.2460 -1133.6275 144.3539 0.0000 2060.7211 5065.5263 227.6124 3004.8052 5093.8950 221.7690 PRESSURE: 96920 0 0 0 0 0 0 0 0 0 GPRESSURE: 96920 0 0 0 0 0 0 0 0 0 PRESSAVG: 96920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96920 CPU: 388.857, 0.00396543/step Wall: 388.857, 0.0039654/step, 0.00030842 hours remaining, 109.558594 MB of memory in use. ENERGY: 96920 496.2767 1504.2677 1928.3357 89.1543 -15.4958 -1126.4612 131.8343 0.0000 2054.6628 5062.5746 226.9432 3007.9118 5087.6280 222.1740 PRESSURE: 96960 0 0 0 0 0 0 0 0 0 GPRESSURE: 96960 0 0 0 0 0 0 0 0 0 PRESSAVG: 96960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 96960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 96960 CPU: 389.015, 0.00395077/step Wall: 389.015, 0.0039508/step, 0.000263387 hours remaining, 109.558594 MB of memory in use. ENERGY: 96960 480.0444 1533.0791 1920.4946 80.1725 -15.5004 -1112.8755 129.7045 0.0000 2045.3375 5060.4567 225.9132 3015.1191 5086.0338 222.0605 PRESSURE: 97000 0 0 0 0 0 0 0 0 0 GPRESSURE: 97000 0 0 0 0 0 0 0 0 0 PRESSAVG: 97000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97000 0 0 0 0 0 0 0 0 0 TIMING: 97000 CPU: 389.173, 0.00395395/step Wall: 389.173, 0.00395395/step, 0.000219664 hours remaining, 109.558594 MB of memory in use. ENERGY: 97000 507.0189 1510.9150 1929.0451 82.5167 -15.4842 -1107.0588 132.9526 0.0000 2016.8382 5056.7436 222.7654 3039.9054 5082.2719 222.1257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 97000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 97000 WRITING COORDINATES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 97000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 97040 0 0 0 0 0 0 0 0 0 GPRESSURE: 97040 0 0 0 0 0 0 0 0 0 PRESSAVG: 97040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97040 0 0 0 0 0 0 0 0 0 TIMING: 97040 CPU: 389.363, 0.0047482/step Wall: 389.363, 0.0047482/step, 0.000211031 hours remaining, 109.558594 MB of memory in use. ENERGY: 97040 494.9581 1521.1073 1912.3644 83.3366 -15.6437 -1085.4784 130.2496 0.0000 2015.9162 5056.8101 222.6636 3040.8939 5081.2806 221.6018 PRESSURE: 97080 0 0 0 0 0 0 0 0 0 GPRESSURE: 97080 0 0 0 0 0 0 0 0 0 PRESSAVG: 97080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97080 0 0 0 0 0 0 0 0 0 TIMING: 97080 CPU: 389.521, 0.00395665/step Wall: 389.521, 0.00395665/step, 0.000131888 hours remaining, 109.558594 MB of memory in use. ENERGY: 97080 514.2641 1546.0562 1921.1950 86.5495 -17.3708 -1124.9927 121.7827 0.0000 1997.2115 5044.6955 220.5976 3047.4840 5071.7144 221.5219 PRESSURE: 97120 0 0 0 0 0 0 0 0 0 GPRESSURE: 97120 0 0 0 0 0 0 0 0 0 PRESSAVG: 97120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97120 0 0 0 0 0 0 0 0 0 TIMING: 97120 CPU: 389.679, 0.0039516/step Wall: 389.679, 0.0039516/step, 8.78133e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 97120 514.2420 1495.8455 1910.5357 82.3520 -16.0724 -1109.3005 124.3292 0.0000 2058.9969 5060.9284 227.4219 3001.9315 5086.6524 221.9419 PRESSURE: 97160 0 0 0 0 0 0 0 0 0 GPRESSURE: 97160 0 0 0 0 0 0 0 0 0 PRESSAVG: 97160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97160 0 0 0 0 0 0 0 0 0 TIMING: 97160 CPU: 389.838, 0.00396628/step Wall: 389.838, 0.00396628/step, 4.40698e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 97160 499.8861 1557.3250 1911.2861 77.4812 -15.5586 -1117.4004 136.2240 0.0000 1980.4123 5029.6557 218.7421 3049.2435 5053.6557 220.6388 PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 PRESSAVG: 97200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97200 0 0 0 0 0 0 0 0 0 TIMING: 97200 CPU: 389.996, 0.00394465/step Wall: 389.996, 0.00394465/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97200 523.9083 1519.2322 1926.3711 78.3829 -15.2465 -1114.4443 128.2117 0.0000 1988.0890 5034.5042 219.5900 3046.4152 5058.3721 220.1653 TCL: Setting parameter langevintemp to 221 TCL: Running for 600 steps PRESSURE: 97200 0 0 0 0 0 0 0 0 0 GPRESSURE: 97200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97200 523.9083 1519.2322 1926.3711 78.3829 -15.2465 -1114.4443 128.2117 0.0000 1988.0590 5034.4743 219.5867 3046.4152 5058.2206 219.5867 PRESSURE: 97240 0 0 0 0 0 0 0 0 0 GPRESSURE: 97240 0 0 0 0 0 0 0 0 0 PRESSAVG: 97240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97240 CPU: 390.159, 0.00395052/step Wall: 390.159, 0.00395052/step, 0.000614526 hours remaining, 109.558594 MB of memory in use. ENERGY: 97240 532.3330 1504.6659 1928.0473 73.1333 -14.8736 -1152.8328 135.2922 0.0000 2028.3548 5034.1202 224.0374 3005.7653 5058.9446 221.1186 PRESSURE: 97280 0 0 0 0 0 0 0 0 0 GPRESSURE: 97280 0 0 0 0 0 0 0 0 0 PRESSAVG: 97280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97280 CPU: 390.318, 0.00395318/step Wall: 390.318, 0.00395318/step, 0.000571014 hours remaining, 109.558594 MB of memory in use. ENERGY: 97280 497.8288 1522.8560 1933.5338 79.2760 -14.9116 -1122.1281 134.4737 0.0000 2006.7070 5037.6356 221.6464 3030.9286 5063.0585 220.7347 PRESSURE: 97320 0 0 0 0 0 0 0 0 0 GPRESSURE: 97320 0 0 0 0 0 0 0 0 0 PRESSAVG: 97320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97320 CPU: 390.476, 0.00395755/step Wall: 390.476, 0.00395755/step, 0.000527674 hours remaining, 109.558594 MB of memory in use. ENERGY: 97320 515.9630 1529.2492 1931.0289 85.4802 -15.6347 -1116.8467 134.7681 0.0000 1962.0781 5026.0860 216.7170 3064.0079 5050.0545 220.1642 PRESSURE: 97360 0 0 0 0 0 0 0 0 0 GPRESSURE: 97360 0 0 0 0 0 0 0 0 0 PRESSAVG: 97360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97360 CPU: 390.634, 0.00395892/step Wall: 390.634, 0.00395892/step, 0.000483868 hours remaining, 109.558594 MB of memory in use. ENERGY: 97360 507.8328 1526.6151 1931.0111 76.2764 -15.7790 -1107.9567 125.8758 0.0000 1993.1201 5036.9956 220.1457 3043.8755 5059.7495 220.5176 PRESSURE: 97400 0 0 0 0 0 0 0 0 0 GPRESSURE: 97400 0 0 0 0 0 0 0 0 0 PRESSAVG: 97400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97400 CPU: 390.793, 0.0039637/step Wall: 390.793, 0.0039637/step, 0.000440411 hours remaining, 109.558594 MB of memory in use. ENERGY: 97400 510.2593 1535.0512 1947.0531 76.9817 -15.9757 -1123.5430 130.3888 0.0000 1987.7793 5047.9949 219.5558 3060.2156 5070.2085 219.9266 PRESSURE: 97440 0 0 0 0 0 0 0 0 0 GPRESSURE: 97440 0 0 0 0 0 0 0 0 0 PRESSAVG: 97440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97440 CPU: 390.951, 0.00395164/step Wall: 390.951, 0.00395164/step, 0.000395164 hours remaining, 109.558594 MB of memory in use. ENERGY: 97440 520.4598 1500.7724 1937.7087 76.1842 -16.3472 -1129.2438 129.8296 0.0000 2021.5569 5040.9207 223.2866 3019.3638 5064.9327 220.0777 PRESSURE: 97480 0 0 0 0 0 0 0 0 0 GPRESSURE: 97480 0 0 0 0 0 0 0 0 0 PRESSAVG: 97480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97480 CPU: 391.109, 0.00395068/step Wall: 391.109, 0.00395068/step, 0.000351171 hours remaining, 109.558594 MB of memory in use. ENERGY: 97480 515.4750 1512.6117 1933.1128 88.9564 -15.9116 -1117.1642 134.1278 0.0000 2002.5639 5053.7718 221.1888 3051.2079 5076.7290 222.0816 PRESSURE: 97520 0 0 0 0 0 0 0 0 0 GPRESSURE: 97520 0 0 0 0 0 0 0 0 0 PRESSAVG: 97520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97520 CPU: 391.267, 0.00395275/step Wall: 391.267, 0.00395275/step, 0.000307436 hours remaining, 109.558594 MB of memory in use. ENERGY: 97520 507.5260 1517.3087 1926.8387 88.0435 -15.7764 -1124.0324 139.1672 0.0000 2000.8214 5039.8967 220.9963 3039.0753 5064.4929 220.1056 PRESSURE: 97560 0 0 0 0 0 0 0 0 0 GPRESSURE: 97560 0 0 0 0 0 0 0 0 0 PRESSAVG: 97560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97560 CPU: 391.425, 0.0039571/step Wall: 391.425, 0.0039571/step, 0.000263807 hours remaining, 109.558594 MB of memory in use. ENERGY: 97560 542.7828 1530.8007 1934.7815 81.0244 -16.1857 -1131.3333 135.7848 0.0000 1972.4426 5050.0978 217.8618 3077.6552 5074.6989 220.9528 PRESSURE: 97600 0 0 0 0 0 0 0 0 0 GPRESSURE: 97600 0 0 0 0 0 0 0 0 0 PRESSAVG: 97600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97600 0 0 0 0 0 0 0 0 0 TIMING: 97600 CPU: 391.583, 0.00395248/step Wall: 391.583, 0.00395248/step, 0.000219582 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 97600 516.5198 1518.0225 1933.6225 80.9660 -14.7016 -1119.9743 131.5212 0.0000 2013.0606 5059.0368 222.3482 3045.9762 5082.8591 221.2360 PRESSURE: 97640 0 0 0 0 0 0 0 0 0 GPRESSURE: 97640 0 0 0 0 0 0 0 0 0 PRESSAVG: 97640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97640 0 0 0 0 0 0 0 0 0 TIMING: 97640 CPU: 391.742, 0.00396445/step Wall: 391.742, 0.00396445/step, 0.000176198 hours remaining, 109.558594 MB of memory in use. ENERGY: 97640 517.5563 1515.0834 1938.9188 74.9322 -15.5145 -1106.3760 125.2950 0.0000 2004.1911 5054.0863 221.3685 3049.8953 5079.2102 221.0037 PRESSURE: 97680 0 0 0 0 0 0 0 0 0 GPRESSURE: 97680 0 0 0 0 0 0 0 0 0 PRESSAVG: 97680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97680 0 0 0 0 0 0 0 0 0 TIMING: 97680 CPU: 391.9, 0.00394955/step Wall: 391.9, 0.00394955/step, 0.000131652 hours remaining, 109.558594 MB of memory in use. ENERGY: 97680 544.3785 1490.8330 1935.5347 71.5189 -16.1028 -1110.2458 132.3414 0.0000 2008.3463 5056.6041 221.8274 3048.2578 5079.5216 222.0916 PRESSURE: 97720 0 0 0 0 0 0 0 0 0 GPRESSURE: 97720 0 0 0 0 0 0 0 0 0 PRESSAVG: 97720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97720 0 0 0 0 0 0 0 0 0 TIMING: 97720 CPU: 392.058, 0.00395073/step Wall: 392.058, 0.00395073/step, 8.77939e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 97720 489.5331 1527.6875 1942.5294 76.2503 -15.2379 -1093.5612 143.5386 0.0000 1987.4418 5058.1816 219.5185 3070.7399 5080.6100 220.7352 PRESSURE: 97760 0 0 0 0 0 0 0 0 0 GPRESSURE: 97760 0 0 0 0 0 0 0 0 0 PRESSAVG: 97760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97760 0 0 0 0 0 0 0 0 0 TIMING: 97760 CPU: 392.216, 0.0039535/step Wall: 392.216, 0.0039535/step, 4.39278e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 97760 506.1334 1525.8129 1928.9812 79.4697 -15.3813 -1117.6660 133.4580 0.0000 2000.5248 5041.3326 220.9635 3040.8078 5065.6982 221.7161 PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 PRESSAVG: 97800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97800 0 0 0 0 0 0 0 0 0 TIMING: 97800 CPU: 392.374, 0.00394728/step Wall: 392.374, 0.00394728/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 97800 508.9153 1503.6481 1954.5288 86.2690 -15.8367 -1082.0115 129.0202 0.0000 1960.8418 5045.3750 216.5804 3084.5332 5070.2069 221.3053 TCL: Setting parameter langevintemp to 222 TCL: Running for 600 steps PRESSURE: 97800 0 0 0 0 0 0 0 0 0 GPRESSURE: 97800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 97800 508.9153 1503.6481 1954.5288 86.2690 -15.8367 -1082.0115 129.0202 0.0000 1960.8092 5045.3425 216.5768 3084.5332 5067.9665 216.5768 PRESSURE: 97840 0 0 0 0 0 0 0 0 0 GPRESSURE: 97840 0 0 0 0 0 0 0 0 0 PRESSAVG: 97840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97840 CPU: 392.538, 0.00395499/step Wall: 392.538, 0.00395499/step, 0.000615221 hours remaining, 109.558594 MB of memory in use. ENERGY: 97840 501.4316 1532.8900 1929.2927 80.7537 -15.9486 -1102.2457 126.0194 0.0000 1990.8417 5043.0347 219.8940 3052.1930 5066.3957 219.2673 PRESSURE: 97880 0 0 0 0 0 0 0 0 0 GPRESSURE: 97880 0 0 0 0 0 0 0 0 0 PRESSAVG: 97880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97880 CPU: 392.696, 0.00395315/step Wall: 392.696, 0.00395315/step, 0.000571011 hours remaining, 109.558594 MB of memory in use. ENERGY: 97880 502.9165 1509.0206 1924.8562 90.7992 -15.1252 -1118.3003 130.6584 0.0000 2017.2369 5042.0622 222.8094 3024.8253 5066.8460 221.6522 PRESSURE: 97920 0 0 0 0 0 0 0 0 0 GPRESSURE: 97920 0 0 0 0 0 0 0 0 0 PRESSAVG: 97920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97920 CPU: 392.855, 0.0039676/step Wall: 392.855, 0.0039676/step, 0.000529013 hours remaining, 109.558594 MB of memory in use. ENERGY: 97920 507.6330 1485.1448 1928.6092 75.9197 -15.7336 -1114.5701 137.0215 0.0000 2025.0260 5029.0503 223.6698 3004.0244 5054.7599 220.5525 PRESSURE: 97960 0 0 0 0 0 0 0 0 0 GPRESSURE: 97960 0 0 0 0 0 0 0 0 0 PRESSAVG: 97960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 97960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 97960 CPU: 393.013, 0.00395327/step Wall: 393.013, 0.00395327/step, 0.000483178 hours remaining, 109.558594 MB of memory in use. ENERGY: 97960 528.4725 1509.8534 1954.8355 82.8031 -14.9195 -1150.8242 133.9457 0.0000 1981.4564 5025.6228 218.8574 3044.1664 5049.7193 220.4369 PRESSURE: 98000 0 0 0 0 0 0 0 0 0 GPRESSURE: 98000 0 0 0 0 0 0 0 0 0 PRESSAVG: 98000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98000 CPU: 393.171, 0.00395632/step Wall: 393.171, 0.00395632/step, 0.000439592 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98000 505.2257 1480.6747 1909.3496 74.4242 -14.7482 -1102.2234 129.0126 0.0000 2043.6851 5025.4004 225.7307 2981.7153 5051.3632 220.4547 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 98000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 98000 WRITING COORDINATES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 98000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 98040 0 0 0 0 0 0 0 0 0 GPRESSURE: 98040 0 0 0 0 0 0 0 0 0 PRESSAVG: 98040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98040 CPU: 393.363, 0.00480033/step Wall: 393.363, 0.00480033/step, 0.000480033 hours remaining, 109.558594 MB of memory in use. ENERGY: 98040 522.6670 1521.8949 1922.1796 77.5635 -16.3425 -1109.3058 133.3442 0.0000 1983.1511 5035.1519 219.0446 3052.0008 5059.0236 220.4345 PRESSURE: 98080 0 0 0 0 0 0 0 0 0 GPRESSURE: 98080 0 0 0 0 0 0 0 0 0 PRESSAVG: 98080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98080 CPU: 393.521, 0.0039535/step Wall: 393.521, 0.0039535/step, 0.000351423 hours remaining, 109.558594 MB of memory in use. ENERGY: 98080 505.4212 1503.4531 1931.3145 86.1515 -15.5653 -1108.1239 132.2627 0.0000 1981.3265 5016.2402 218.8430 3034.9138 5041.6956 220.0513 PRESSURE: 98120 0 0 0 0 0 0 0 0 0 GPRESSURE: 98120 0 0 0 0 0 0 0 0 0 PRESSAVG: 98120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98120 CPU: 393.679, 0.0039524/step Wall: 393.679, 0.0039524/step, 0.000307409 hours remaining, 109.558594 MB of memory in use. ENERGY: 98120 522.4873 1530.7944 1910.1848 86.3910 -16.5302 -1112.3232 136.2766 0.0000 1963.7583 5021.0390 216.9026 3057.2807 5044.0700 220.3329 PRESSURE: 98160 0 0 0 0 0 0 0 0 0 GPRESSURE: 98160 0 0 0 0 0 0 0 0 0 PRESSAVG: 98160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98160 CPU: 393.838, 0.00396995/step Wall: 393.838, 0.00396995/step, 0.000264663 hours remaining, 109.558594 MB of memory in use. ENERGY: 98160 515.2278 1458.6096 1940.6353 82.5486 -15.9030 -1118.0321 136.3607 0.0000 2022.7234 5022.1702 223.4154 2999.4468 5048.2779 220.3495 PRESSURE: 98200 0 0 0 0 0 0 0 0 0 GPRESSURE: 98200 0 0 0 0 0 0 0 0 0 PRESSAVG: 98200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98200 0 0 0 0 0 0 0 0 0 TIMING: 98200 CPU: 393.996, 0.0039523/step Wall: 393.996, 0.0039523/step, 0.000219572 hours remaining, 109.558594 MB of memory in use. ENERGY: 98200 481.9616 1512.2263 1934.8437 74.0819 -15.9797 -1120.0750 138.1399 0.0000 1998.8644 5004.0630 220.7801 3005.1986 5031.6957 219.4875 PRESSURE: 98240 0 0 0 0 0 0 0 0 0 GPRESSURE: 98240 0 0 0 0 0 0 0 0 0 PRESSAVG: 98240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98240 0 0 0 0 0 0 0 0 0 TIMING: 98240 CPU: 394.154, 0.00394958/step Wall: 394.154, 0.00394958/step, 0.000175537 hours remaining, 109.558594 MB of memory in use. ENERGY: 98240 518.9365 1492.4470 1923.6326 75.4774 -16.4534 -1124.3513 130.7024 0.0000 1985.5027 4985.8939 219.3043 3000.3912 5010.8384 218.7397 PRESSURE: 98280 0 0 0 0 0 0 0 0 0 GPRESSURE: 98280 0 0 0 0 0 0 0 0 0 PRESSAVG: 98280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98280 0 0 0 0 0 0 0 0 0 TIMING: 98280 CPU: 394.312, 0.00395027/step Wall: 394.312, 0.00395027/step, 0.000131676 hours remaining, 109.558594 MB of memory in use. ENERGY: 98280 500.6353 1519.8336 1927.0244 84.2552 -15.5355 -1098.0192 120.7865 0.0000 1988.9903 5027.9707 219.6895 3038.9804 5049.8225 218.2930 PRESSURE: 98320 0 0 0 0 0 0 0 0 0 GPRESSURE: 98320 0 0 0 0 0 0 0 0 0 PRESSAVG: 98320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98320 0 0 0 0 0 0 0 0 0 TIMING: 98320 CPU: 394.47, 0.00395523/step Wall: 394.47, 0.00395523/step, 8.78939e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 98320 475.7038 1503.7268 1933.5535 79.8533 -15.7761 -1081.6812 130.6328 0.0000 1973.5535 4999.5664 217.9845 3026.0129 5025.8565 220.9204 PRESSURE: 98360 0 0 0 0 0 0 0 0 0 GPRESSURE: 98360 0 0 0 0 0 0 0 0 0 PRESSAVG: 98360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98360 0 0 0 0 0 0 0 0 0 TIMING: 98360 CPU: 394.629, 0.00395555/step Wall: 394.629, 0.00395555/step, 4.39505e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 98360 515.3850 1520.9092 1926.8395 74.7928 -16.0504 -1117.5310 132.0788 0.0000 1978.5214 5014.9453 218.5332 3036.4239 5036.9339 219.2561 PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 PRESSAVG: 98400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98400 0 0 0 0 0 0 0 0 0 TIMING: 98400 CPU: 394.787, 0.0039605/step Wall: 394.787, 0.0039605/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98400 513.8302 1551.2974 1937.8113 82.4289 -16.7925 -1140.5738 136.2393 0.0000 1957.2795 5021.5202 216.1870 3064.2408 5043.0313 219.7840 TCL: Setting parameter langevintemp to 223 TCL: Running for 600 steps PRESSURE: 98400 0 0 0 0 0 0 0 0 0 GPRESSURE: 98400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98400 513.8302 1551.2974 1937.8113 82.4289 -16.7925 -1140.5738 136.2393 0.0000 1957.2508 5021.4915 216.1838 3064.2408 5043.5411 216.1838 PRESSURE: 98440 0 0 0 0 0 0 0 0 0 GPRESSURE: 98440 0 0 0 0 0 0 0 0 0 PRESSAVG: 98440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98440 CPU: 394.951, 0.00394847/step Wall: 394.951, 0.00394847/step, 0.000614207 hours remaining, 109.558594 MB of memory in use. ENERGY: 98440 500.5071 1491.0479 1939.2125 74.3012 -16.2930 -1106.2869 145.0262 0.0000 1982.1212 5009.6361 218.9308 3027.5149 5033.8656 219.0350 PRESSURE: 98480 0 0 0 0 0 0 0 0 0 GPRESSURE: 98480 0 0 0 0 0 0 0 0 0 PRESSAVG: 98480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98480 CPU: 395.109, 0.0039525/step Wall: 395.109, 0.0039525/step, 0.000570917 hours remaining, 109.558594 MB of memory in use. ENERGY: 98480 501.4137 1497.5737 1926.7126 84.1636 -15.4494 -1107.7055 144.3138 0.0000 1978.3292 5009.3517 218.5120 3031.0225 5033.4924 218.0115 PRESSURE: 98520 0 0 0 0 0 0 0 0 0 GPRESSURE: 98520 0 0 0 0 0 0 0 0 0 PRESSAVG: 98520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98520 CPU: 395.267, 0.0039512/step Wall: 395.267, 0.0039512/step, 0.000526826 hours remaining, 109.558594 MB of memory in use. ENERGY: 98520 512.7671 1504.6387 1929.8753 72.6876 -15.5448 -1110.0020 127.9208 0.0000 1983.5285 5005.8712 219.0863 3022.3427 5031.0919 219.6052 PRESSURE: 98560 0 0 0 0 0 0 0 0 0 GPRESSURE: 98560 0 0 0 0 0 0 0 0 0 PRESSAVG: 98560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98560 CPU: 395.425, 0.0039512/step Wall: 395.425, 0.0039512/step, 0.000482924 hours remaining, 109.558594 MB of memory in use. ENERGY: 98560 521.0923 1515.7796 1917.2922 83.0641 -16.4646 -1130.1318 143.7169 0.0000 1978.8522 5013.2008 218.5697 3034.3486 5036.3975 220.2238 PRESSURE: 98600 0 0 0 0 0 0 0 0 0 GPRESSURE: 98600 0 0 0 0 0 0 0 0 0 PRESSAVG: 98600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98600 CPU: 395.583, 0.00395428/step Wall: 395.583, 0.00395425/step, 0.000439361 hours remaining, 109.558594 MB of memory in use. ENERGY: 98600 491.3438 1486.1406 1923.4005 80.6253 -16.6259 -1099.7128 144.9370 0.0000 2005.0215 5015.1300 221.4602 3010.1085 5039.0197 219.1138 PRESSURE: 98640 0 0 0 0 0 0 0 0 0 GPRESSURE: 98640 0 0 0 0 0 0 0 0 0 PRESSAVG: 98640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98640 CPU: 395.742, 0.00396385/step Wall: 395.742, 0.00396388/step, 0.000396388 hours remaining, 109.558594 MB of memory in use. ENERGY: 98640 498.8114 1548.5771 1923.3037 81.6533 -15.6921 -1142.2536 142.9913 0.0000 1972.7833 5010.1743 217.8994 3037.3910 5034.6149 218.5672 PRESSURE: 98680 0 0 0 0 0 0 0 0 0 GPRESSURE: 98680 0 0 0 0 0 0 0 0 0 PRESSAVG: 98680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98680 CPU: 395.9, 0.0039553/step Wall: 395.9, 0.0039553/step, 0.000351582 hours remaining, 109.558594 MB of memory in use. ENERGY: 98680 509.9849 1493.4006 1957.3703 79.4119 -14.7863 -1132.8193 130.8721 0.0000 1996.3771 5019.8114 220.5054 3023.4343 5046.0791 218.3145 PRESSURE: 98720 0 0 0 0 0 0 0 0 0 GPRESSURE: 98720 0 0 0 0 0 0 0 0 0 PRESSAVG: 98720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98720 CPU: 396.058, 0.00394928/step Wall: 396.058, 0.00394928/step, 0.000307166 hours remaining, 109.558594 MB of memory in use. ENERGY: 98720 526.8957 1500.1799 1924.7711 79.7244 -15.4524 -1116.9455 128.5971 0.0000 1994.5965 5022.3668 220.3087 3027.7704 5046.9660 220.7159 PRESSURE: 98760 0 0 0 0 0 0 0 0 0 GPRESSURE: 98760 0 0 0 0 0 0 0 0 0 PRESSAVG: 98760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 98760 CPU: 396.216, 0.00395283/step Wall: 396.216, 0.00395283/step, 0.000263522 hours remaining, 109.558594 MB of memory in use. ENERGY: 98760 498.8147 1523.4997 1941.3034 81.2522 -16.3716 -1120.1130 134.5776 0.0000 1978.4045 5021.3676 218.5203 3042.9632 5045.5573 220.2380 PRESSURE: 98800 0 0 0 0 0 0 0 0 0 GPRESSURE: 98800 0 0 0 0 0 0 0 0 0 PRESSAVG: 98800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98800 0 0 0 0 0 0 0 0 0 TIMING: 98800 CPU: 396.374, 0.0039516/step Wall: 396.374, 0.0039516/step, 0.000219533 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 98800 504.3518 1491.6466 1937.4743 73.0929 -16.2279 -1101.9653 144.9581 0.0000 2002.9750 5036.3054 221.2342 3033.3305 5059.6210 219.5364 PRESSURE: 98840 0 0 0 0 0 0 0 0 0 GPRESSURE: 98840 0 0 0 0 0 0 0 0 0 PRESSAVG: 98840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98840 0 0 0 0 0 0 0 0 0 TIMING: 98840 CPU: 396.532, 0.0039547/step Wall: 396.532, 0.0039547/step, 0.000175765 hours remaining, 109.558594 MB of memory in use. ENERGY: 98840 491.7301 1541.5347 1920.8167 86.4955 -15.6337 -1117.0224 135.6774 0.0000 1989.4237 5033.0221 219.7374 3043.5984 5057.7422 221.9055 PRESSURE: 98880 0 0 0 0 0 0 0 0 0 GPRESSURE: 98880 0 0 0 0 0 0 0 0 0 PRESSAVG: 98880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98880 0 0 0 0 0 0 0 0 0 TIMING: 98880 CPU: 396.69, 0.00395668/step Wall: 396.69, 0.00395668/step, 0.000131889 hours remaining, 109.558594 MB of memory in use. ENERGY: 98880 501.6099 1551.8980 1919.6327 81.2076 -15.8840 -1112.6007 140.9831 0.0000 1994.9528 5061.7995 220.3481 3066.8467 5085.1031 221.2168 PRESSURE: 98920 0 0 0 0 0 0 0 0 0 GPRESSURE: 98920 0 0 0 0 0 0 0 0 0 PRESSAVG: 98920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98920 0 0 0 0 0 0 0 0 0 TIMING: 98920 CPU: 396.849, 0.00396797/step Wall: 396.849, 0.00396797/step, 8.81771e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 98920 521.1874 1534.7606 1909.4339 79.9675 -15.1069 -1119.1858 138.7367 0.0000 2036.6774 5086.4708 224.9567 3049.7934 5109.9891 222.8345 PRESSURE: 98960 0 0 0 0 0 0 0 0 0 GPRESSURE: 98960 0 0 0 0 0 0 0 0 0 PRESSAVG: 98960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 98960 0 0 0 0 0 0 0 0 0 TIMING: 98960 CPU: 397.007, 0.00395558/step Wall: 397.007, 0.00395558/step, 4.39509e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 98960 518.7380 1543.1348 1924.7596 92.8505 -14.5225 -1103.9566 148.1870 0.0000 1972.1583 5081.3491 217.8304 3109.1907 5105.3495 222.6357 PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 PRESSAVG: 99000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99000 0 0 0 0 0 0 0 0 0 TIMING: 99000 CPU: 397.165, 0.0039503/step Wall: 397.165, 0.0039503/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 99000 521.8469 1542.2307 1918.4083 79.1103 -14.9430 -1122.0399 143.6341 0.0000 2009.4133 5077.6607 221.9453 3068.2475 5099.9378 221.8118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 99000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 99000 WRITING COORDINATES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 99000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 224 TCL: Running for 600 steps PRESSURE: 99000 0 0 0 0 0 0 0 0 0 GPRESSURE: 99000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 99000 521.8469 1542.2307 1918.4083 79.1103 -14.9430 -1122.0399 143.6341 0.0000 2009.3836 5077.6310 221.9420 3068.2475 5099.8465 221.9420 PRESSURE: 99040 0 0 0 0 0 0 0 0 0 GPRESSURE: 99040 0 0 0 0 0 0 0 0 0 PRESSAVG: 99040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99040 CPU: 397.366, 0.00397772/step Wall: 397.366, 0.00397772/step, 0.000618757 hours remaining, 109.558594 MB of memory in use. ENERGY: 99040 490.0816 1525.0125 1917.8036 72.9566 -14.8021 -1101.4353 143.6422 0.0000 2050.8771 5084.1363 226.5251 3033.2592 5108.1390 223.2577 PRESSURE: 99080 0 0 0 0 0 0 0 0 0 GPRESSURE: 99080 0 0 0 0 0 0 0 0 0 PRESSAVG: 99080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99080 CPU: 397.524, 0.00395452/step Wall: 397.524, 0.00395452/step, 0.000571209 hours remaining, 109.558594 MB of memory in use. ENERGY: 99080 513.9504 1493.4296 1940.0122 87.6931 -16.4089 -1113.4696 131.4820 0.0000 2042.6146 5079.3035 225.6125 3036.6889 5105.4495 221.9380 PRESSURE: 99120 0 0 0 0 0 0 0 0 0 GPRESSURE: 99120 0 0 0 0 0 0 0 0 0 PRESSAVG: 99120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99120 CPU: 397.682, 0.00395063/step Wall: 397.682, 0.00395063/step, 0.00052675 hours remaining, 109.558594 MB of memory in use. ENERGY: 99120 507.3007 1532.3685 1927.5715 68.6158 -15.8554 -1098.5372 135.8514 0.0000 2041.8117 5099.1269 225.5238 3057.3152 5123.2806 223.1433 PRESSURE: 99160 0 0 0 0 0 0 0 0 0 GPRESSURE: 99160 0 0 0 0 0 0 0 0 0 PRESSAVG: 99160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99160 CPU: 397.841, 0.00397103/step Wall: 397.841, 0.00397103/step, 0.000485348 hours remaining, 109.558594 MB of memory in use. ENERGY: 99160 497.1427 1508.5510 1936.7151 85.7096 -15.6152 -1095.7616 132.5883 0.0000 2048.5287 5097.8586 226.2657 3049.3298 5122.8514 224.0134 PRESSURE: 99200 0 0 0 0 0 0 0 0 0 GPRESSURE: 99200 0 0 0 0 0 0 0 0 0 PRESSAVG: 99200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99200 CPU: 397.999, 0.00395122/step Wall: 397.999, 0.00395122/step, 0.000439025 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99200 504.3667 1520.8713 1916.1130 66.0103 -16.1274 -1089.6680 129.2980 0.0000 2060.3481 5091.2121 227.5712 3030.8640 5116.7668 225.5064 PRESSURE: 99240 0 0 0 0 0 0 0 0 0 GPRESSURE: 99240 0 0 0 0 0 0 0 0 0 PRESSAVG: 99240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99240 CPU: 398.157, 0.00395225/step Wall: 398.157, 0.00395225/step, 0.000395225 hours remaining, 109.558594 MB of memory in use. ENERGY: 99240 498.0381 1521.6409 1926.1779 78.5231 -15.4789 -1108.9149 135.3596 0.0000 2052.3226 5087.6684 226.6847 3035.3458 5110.6142 225.0320 PRESSURE: 99280 0 0 0 0 0 0 0 0 0 GPRESSURE: 99280 0 0 0 0 0 0 0 0 0 PRESSAVG: 99280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99280 CPU: 398.315, 0.0039514/step Wall: 398.315, 0.0039514/step, 0.000351236 hours remaining, 109.558594 MB of memory in use. ENERGY: 99280 497.2683 1516.0614 1942.3065 82.9143 -14.7243 -1105.1505 136.4704 0.0000 2022.9461 5078.0922 223.4400 3055.1461 5103.9446 222.7750 PRESSURE: 99320 0 0 0 0 0 0 0 0 0 GPRESSURE: 99320 0 0 0 0 0 0 0 0 0 PRESSAVG: 99320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99320 CPU: 398.473, 0.00395457/step Wall: 398.473, 0.00395457/step, 0.000307578 hours remaining, 109.558594 MB of memory in use. ENERGY: 99320 534.4974 1505.8890 1936.0568 83.0314 -15.5131 -1112.9600 138.5011 0.0000 2037.4633 5106.9659 225.0435 3069.5026 5130.6542 223.7978 PRESSURE: 99360 0 0 0 0 0 0 0 0 0 GPRESSURE: 99360 0 0 0 0 0 0 0 0 0 PRESSAVG: 99360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99360 CPU: 398.631, 0.00395567/step Wall: 398.631, 0.00395565/step, 0.00026371 hours remaining, 109.558594 MB of memory in use. ENERGY: 99360 510.3975 1481.0452 1955.6837 83.4865 -15.7021 -1098.2389 133.5402 0.0000 2060.3809 5110.5930 227.5748 3050.2122 5135.9305 223.3465 PRESSURE: 99400 0 0 0 0 0 0 0 0 0 GPRESSURE: 99400 0 0 0 0 0 0 0 0 0 PRESSAVG: 99400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99400 0 0 0 0 0 0 0 0 0 TIMING: 99400 CPU: 398.79, 0.00396633/step Wall: 398.79, 0.00396635/step, 0.000220353 hours remaining, 109.558594 MB of memory in use. ENERGY: 99400 525.9291 1506.2123 1971.4040 72.9769 -14.7887 -1132.8413 130.9896 0.0000 2037.8327 5097.7146 225.0843 3059.8820 5123.6187 224.1287 PRESSURE: 99440 0 0 0 0 0 0 0 0 0 GPRESSURE: 99440 0 0 0 0 0 0 0 0 0 PRESSAVG: 99440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99440 0 0 0 0 0 0 0 0 0 TIMING: 99440 CPU: 398.948, 0.00395008/step Wall: 398.948, 0.00395008/step, 0.000175559 hours remaining, 109.558594 MB of memory in use. ENERGY: 99440 507.3825 1543.9125 1941.2836 76.6105 -14.7420 -1099.6610 131.4252 0.0000 2017.6705 5103.8818 222.8573 3086.2113 5128.3281 223.7780 PRESSURE: 99480 0 0 0 0 0 0 0 0 0 GPRESSURE: 99480 0 0 0 0 0 0 0 0 0 PRESSAVG: 99480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99480 0 0 0 0 0 0 0 0 0 TIMING: 99480 CPU: 399.106, 0.0039484/step Wall: 399.106, 0.0039484/step, 0.000131613 hours remaining, 109.558594 MB of memory in use. ENERGY: 99480 497.5839 1536.2576 1973.7265 78.8855 -15.1276 -1116.3519 129.3335 0.0000 2021.2354 5105.5429 223.2511 3084.3075 5129.2022 224.4649 PRESSURE: 99520 0 0 0 0 0 0 0 0 0 GPRESSURE: 99520 0 0 0 0 0 0 0 0 0 PRESSAVG: 99520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99520 0 0 0 0 0 0 0 0 0 TIMING: 99520 CPU: 399.264, 0.00395018/step Wall: 399.264, 0.00395018/step, 8.77817e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 99520 518.6150 1519.3940 1952.6398 86.1538 -14.5651 -1132.2279 134.4261 0.0000 2038.7974 5103.2329 225.1908 3064.4356 5125.8552 224.6691 PRESSURE: 99560 0 0 0 0 0 0 0 0 0 GPRESSURE: 99560 0 0 0 0 0 0 0 0 0 PRESSAVG: 99560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99560 0 0 0 0 0 0 0 0 0 TIMING: 99560 CPU: 399.422, 0.00394945/step Wall: 399.422, 0.00394945/step, 4.38828e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 99560 510.3020 1572.8319 1928.4617 78.3701 -14.4104 -1117.4762 144.0402 0.0000 2007.6399 5109.7591 221.7494 3102.1192 5132.4458 223.9101 PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 PRESSAVG: 99600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99600 0 0 0 0 0 0 0 0 0 TIMING: 99600 CPU: 399.58, 0.00394762/step Wall: 399.58, 0.00394762/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99600 487.2087 1559.4140 1956.0070 75.2322 -13.9193 -1109.2730 134.1034 0.0000 1999.4293 5088.2023 220.8425 3088.7730 5112.4198 223.8588 TCL: Setting parameter langevintemp to 225 TCL: Running for 600 steps PRESSURE: 99600 0 0 0 0 0 0 0 0 0 GPRESSURE: 99600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 99600 487.2087 1559.4140 1956.0070 75.2322 -13.9193 -1109.2730 134.1034 0.0000 1999.3983 5088.1713 220.8391 3088.7730 5112.1931 220.8391 PRESSURE: 99640 0 0 0 0 0 0 0 0 0 GPRESSURE: 99640 0 0 0 0 0 0 0 0 0 PRESSAVG: 99640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99640 CPU: 399.744, 0.00395555/step Wall: 399.744, 0.00395555/step, 0.000615309 hours remaining, 109.558594 MB of memory in use. ENERGY: 99640 520.6083 1539.7644 1940.2964 76.4650 -14.8397 -1118.1525 136.3992 0.0000 2007.9698 5088.5109 221.7859 3080.5411 5113.3332 223.3533 PRESSURE: 99680 0 0 0 0 0 0 0 0 0 GPRESSURE: 99680 0 0 0 0 0 0 0 0 0 PRESSAVG: 99680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99680 CPU: 399.902, 0.00396315/step Wall: 399.902, 0.00396315/step, 0.000572455 hours remaining, 109.558594 MB of memory in use. ENERGY: 99680 504.2338 1546.8600 1966.3860 76.9858 -15.9997 -1116.2582 138.2990 0.0000 1977.9761 5078.4827 218.4730 3100.5067 5102.0774 221.7546 PRESSURE: 99720 0 0 0 0 0 0 0 0 0 GPRESSURE: 99720 0 0 0 0 0 0 0 0 0 PRESSAVG: 99720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99720 CPU: 400.06, 0.00395365/step Wall: 400.06, 0.00395365/step, 0.000527153 hours remaining, 109.558594 MB of memory in use. ENERGY: 99720 489.3816 1510.0894 1922.9881 73.6223 -15.8975 -1097.3541 132.4271 0.0000 2060.2070 5075.4640 227.5556 3015.2570 5100.3805 223.1723 PRESSURE: 99760 0 0 0 0 0 0 0 0 0 GPRESSURE: 99760 0 0 0 0 0 0 0 0 0 PRESSAVG: 99760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99760 CPU: 400.218, 0.00395063/step Wall: 400.218, 0.00395063/step, 0.000482854 hours remaining, 109.558594 MB of memory in use. ENERGY: 99760 499.9492 1547.8994 1959.2132 76.3538 -15.8639 -1101.5129 133.9747 0.0000 1990.5633 5090.5768 219.8633 3100.0135 5114.0498 223.2440 PRESSURE: 99800 0 0 0 0 0 0 0 0 0 GPRESSURE: 99800 0 0 0 0 0 0 0 0 0 PRESSAVG: 99800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99800 CPU: 400.376, 0.00395005/step Wall: 400.376, 0.00395005/step, 0.000438895 hours remaining, 109.558594 MB of memory in use. ENERGY: 99800 512.5251 1494.6845 1954.2501 79.4331 -16.6923 -1126.7449 134.6312 0.0000 2053.6440 5085.7309 226.8307 3032.0868 5110.2132 223.5327 PRESSURE: 99840 0 0 0 0 0 0 0 0 0 GPRESSURE: 99840 0 0 0 0 0 0 0 0 0 PRESSAVG: 99840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99840 CPU: 400.535, 0.00396075/step Wall: 400.535, 0.00396075/step, 0.000396075 hours remaining, 109.558594 MB of memory in use. ENERGY: 99840 493.7526 1530.7956 1956.1905 84.4740 -16.0352 -1128.9166 133.3719 0.0000 2041.6758 5095.3085 225.5088 3053.6327 5119.8004 224.2047 PRESSURE: 99880 0 0 0 0 0 0 0 0 0 GPRESSURE: 99880 0 0 0 0 0 0 0 0 0 PRESSAVG: 99880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99880 CPU: 400.693, 0.0039518/step Wall: 400.693, 0.0039518/step, 0.000351271 hours remaining, 109.558594 MB of memory in use. ENERGY: 99880 505.6165 1504.5736 1955.7238 76.6798 -16.0631 -1101.1863 132.7661 0.0000 2040.9639 5099.0742 225.4301 3058.1104 5124.8342 222.7926 PRESSURE: 99920 0 0 0 0 0 0 0 0 0 GPRESSURE: 99920 0 0 0 0 0 0 0 0 0 PRESSAVG: 99920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99920 CPU: 400.851, 0.00396678/step Wall: 400.851, 0.00396678/step, 0.000308527 hours remaining, 109.558594 MB of memory in use. ENERGY: 99920 486.9951 1515.5094 1946.4568 78.9071 -15.7978 -1088.0896 130.3027 0.0000 2048.9939 5103.2777 226.3171 3054.2838 5129.6991 224.0199 PRESSURE: 99960 0 0 0 0 0 0 0 0 0 GPRESSURE: 99960 0 0 0 0 0 0 0 0 0 PRESSAVG: 99960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 99960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 99960 CPU: 401.01, 0.00395317/step Wall: 401.01, 0.00395317/step, 0.000263545 hours remaining, 109.558594 MB of memory in use. ENERGY: 99960 524.7152 1501.2027 1945.7944 79.6456 -14.9521 -1104.4999 127.4305 0.0000 2033.7615 5093.0979 224.6346 3059.3364 5119.3971 223.2840 PRESSURE: 100000 0 0 0 0 0 0 0 0 0 GPRESSURE: 100000 0 0 0 0 0 0 0 0 0 PRESSAVG: 100000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100000 0 0 0 0 0 0 0 0 0 TIMING: 100000 CPU: 401.168, 0.0039558/step Wall: 401.168, 0.0039558/step, 0.000219767 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100000 523.5652 1494.6024 1936.8677 84.9930 -15.4770 -1088.6870 124.6819 0.0000 2043.5512 5104.0973 225.7159 3060.5461 5129.7103 223.5062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 100000 WRITING COORDINATES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 100000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 100040 0 0 0 0 0 0 0 0 0 GPRESSURE: 100040 0 0 0 0 0 0 0 0 0 PRESSAVG: 100040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100040 0 0 0 0 0 0 0 0 0 TIMING: 100040 CPU: 401.361, 0.00484105/step Wall: 401.361, 0.00484105/step, 0.000215158 hours remaining, 109.558594 MB of memory in use. ENERGY: 100040 504.6683 1531.1490 1938.4788 75.7096 -15.9852 -1117.0576 134.6137 0.0000 2058.1397 5109.7162 227.3273 3051.5765 5134.0844 225.5152 PRESSURE: 100080 0 0 0 0 0 0 0 0 0 GPRESSURE: 100080 0 0 0 0 0 0 0 0 0 PRESSAVG: 100080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100080 0 0 0 0 0 0 0 0 0 TIMING: 100080 CPU: 401.52, 0.00395427/step Wall: 401.52, 0.00395427/step, 0.000131809 hours remaining, 109.558594 MB of memory in use. ENERGY: 100080 528.2187 1527.0482 1953.5914 87.0626 -15.8177 -1124.1859 137.6041 0.0000 2012.2939 5105.8153 222.2635 3093.5213 5129.8385 224.0027 PRESSURE: 100120 0 0 0 0 0 0 0 0 0 GPRESSURE: 100120 0 0 0 0 0 0 0 0 0 PRESSAVG: 100120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100120 0 0 0 0 0 0 0 0 0 TIMING: 100120 CPU: 401.678, 0.0039499/step Wall: 401.678, 0.0039499/step, 8.77755e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 100120 507.9517 1544.9392 1959.3717 72.3933 -15.4160 -1093.4091 133.9685 0.0000 2001.5150 5111.3143 221.0729 3109.7993 5134.5255 225.2020 LDB: ============= START OF LOAD BALANCING ============== 404.128 LDB: ============== END OF LOAD BALANCING =============== 404.128 LDB: =============== DONE WITH MIGRATION ================ 404.128 PRESSURE: 100160 0 0 0 0 0 0 0 0 0 GPRESSURE: 100160 0 0 0 0 0 0 0 0 0 PRESSAVG: 100160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100160 0 0 0 0 0 0 0 0 0 TIMING: 100160 CPU: 401.837, 0.00397518/step Wall: 401.837, 0.00397518/step, 4.41686e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 100160 535.4385 1520.6373 1949.1024 75.8707 -15.2951 -1095.5844 136.8063 0.0000 2010.6875 5117.6632 222.0860 3106.9757 5141.6505 223.0832 PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 PRESSAVG: 100200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100200 0 0 0 0 0 0 0 0 0 TIMING: 100200 CPU: 401.995, 0.00395482/step Wall: 401.995, 0.00395482/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 100200 509.3774 1500.5508 1953.0219 77.0844 -15.6131 -1097.8124 131.1260 0.0000 2040.9062 5098.6411 225.4238 3057.7350 5123.6997 224.7359 TCL: Setting parameter langevintemp to 226 TCL: Running for 600 steps PRESSURE: 100200 0 0 0 0 0 0 0 0 0 GPRESSURE: 100200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 100200 509.3774 1500.5508 1953.0219 77.0844 -15.6131 -1097.8124 131.1260 0.0000 2040.8744 5098.6094 225.4203 3057.7350 5124.8056 225.4203 LDB: ============= START OF LOAD BALANCING ============== 404.526 LDB: ============== END OF LOAD BALANCING =============== 404.526 LDB: =============== DONE WITH MIGRATION ================ 404.527 PRESSURE: 100240 0 0 0 0 0 0 0 0 0 GPRESSURE: 100240 0 0 0 0 0 0 0 0 0 PRESSAVG: 100240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100240 CPU: 402.159, 0.00395722/step Wall: 402.159, 0.00395722/step, 0.000615568 hours remaining, 109.558594 MB of memory in use. ENERGY: 100240 502.1973 1551.6624 1947.8819 82.1194 -15.7125 -1143.6752 132.6241 0.0000 2060.3136 5117.4109 227.5674 3057.0974 5141.3756 224.4247 PRESSURE: 100280 0 0 0 0 0 0 0 0 0 GPRESSURE: 100280 0 0 0 0 0 0 0 0 0 PRESSAVG: 100280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100280 CPU: 402.317, 0.00394822/step Wall: 402.317, 0.00394822/step, 0.000570299 hours remaining, 109.558594 MB of memory in use. ENERGY: 100280 530.1160 1504.4733 1898.0846 79.5995 -14.8596 -1101.1423 141.3759 0.0000 2061.3946 5099.0420 227.6868 3037.6474 5123.9623 225.3954 PRESSURE: 100320 0 0 0 0 0 0 0 0 0 GPRESSURE: 100320 0 0 0 0 0 0 0 0 0 PRESSAVG: 100320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100320 CPU: 402.475, 0.0039508/step Wall: 402.475, 0.0039508/step, 0.000526774 hours remaining, 109.558594 MB of memory in use. ENERGY: 100320 522.6735 1461.3597 1924.5967 89.0610 -14.6948 -1086.4398 149.3644 0.0000 2065.7484 5111.6691 228.1677 3045.9207 5136.2001 224.2327 PRESSURE: 100360 0 0 0 0 0 0 0 0 0 GPRESSURE: 100360 0 0 0 0 0 0 0 0 0 PRESSAVG: 100360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100360 CPU: 402.633, 0.003952/step Wall: 402.633, 0.003952/step, 0.000483022 hours remaining, 109.558594 MB of memory in use. ENERGY: 100360 516.1063 1550.0620 1920.0269 79.7042 -14.9117 -1121.9448 139.2174 0.0000 2051.6010 5119.8613 226.6050 3068.2603 5144.2569 225.8480 PRESSURE: 100400 0 0 0 0 0 0 0 0 0 GPRESSURE: 100400 0 0 0 0 0 0 0 0 0 PRESSAVG: 100400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100400 CPU: 402.792, 0.00396675/step Wall: 402.792, 0.00396675/step, 0.00044075 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100400 501.1259 1542.0356 1944.5319 75.0363 -15.1401 -1136.2371 138.2421 0.0000 2052.2864 5101.8809 226.6808 3049.5945 5126.5759 225.6924 PRESSURE: 100440 0 0 0 0 0 0 0 0 0 GPRESSURE: 100440 0 0 0 0 0 0 0 0 0 PRESSAVG: 100440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100440 CPU: 402.95, 0.00395253/step Wall: 402.95, 0.00395253/step, 0.000395253 hours remaining, 109.558594 MB of memory in use. ENERGY: 100440 509.1329 1507.5511 1928.8528 78.8357 -14.5348 -1120.4046 140.1995 0.0000 2080.3563 5109.9890 229.7812 3029.6326 5138.7163 224.0973 PRESSURE: 100480 0 0 0 0 0 0 0 0 0 GPRESSURE: 100480 0 0 0 0 0 0 0 0 0 PRESSAVG: 100480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100480 CPU: 403.108, 0.00395035/step Wall: 403.108, 0.00395033/step, 0.00035114 hours remaining, 109.558594 MB of memory in use. ENERGY: 100480 492.6162 1517.8243 1934.8867 77.2309 -13.8316 -1084.1795 143.7086 0.0000 2042.3690 5110.6246 225.5853 3068.2556 5136.4412 224.9690 PRESSURE: 100520 0 0 0 0 0 0 0 0 0 GPRESSURE: 100520 0 0 0 0 0 0 0 0 0 PRESSAVG: 100520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100520 CPU: 403.266, 0.00394998/step Wall: 403.266, 0.00395/step, 0.000307222 hours remaining, 109.558594 MB of memory in use. ENERGY: 100520 550.0116 1520.4626 1947.3152 74.7813 -15.1901 -1135.2781 134.4809 0.0000 2041.7439 5118.3273 225.5163 3076.5834 5145.8355 224.5114 PRESSURE: 100560 0 0 0 0 0 0 0 0 0 GPRESSURE: 100560 0 0 0 0 0 0 0 0 0 PRESSAVG: 100560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100560 CPU: 403.424, 0.00395147/step Wall: 403.424, 0.00395147/step, 0.000263431 hours remaining, 109.558594 MB of memory in use. ENERGY: 100560 520.9086 1529.6902 1968.2778 75.7340 -15.9781 -1106.9611 128.7888 0.0000 2010.6417 5111.1018 222.0810 3100.4601 5136.1768 225.0168 PRESSURE: 100600 0 0 0 0 0 0 0 0 0 GPRESSURE: 100600 0 0 0 0 0 0 0 0 0 PRESSAVG: 100600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100600 0 0 0 0 0 0 0 0 0 TIMING: 100600 CPU: 403.582, 0.00395535/step Wall: 403.582, 0.00395535/step, 0.000219742 hours remaining, 109.558594 MB of memory in use. ENERGY: 100600 543.6232 1546.6553 1949.6459 72.5852 -15.5419 -1142.0510 138.8533 0.0000 2017.8078 5111.5777 222.8725 3093.7699 5135.5707 223.7405 PRESSURE: 100640 0 0 0 0 0 0 0 0 0 GPRESSURE: 100640 0 0 0 0 0 0 0 0 0 PRESSAVG: 100640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100640 0 0 0 0 0 0 0 0 0 TIMING: 100640 CPU: 403.74, 0.00395182/step Wall: 403.74, 0.00395182/step, 0.000175637 hours remaining, 109.558594 MB of memory in use. ENERGY: 100640 525.0006 1533.2360 1929.2285 73.5245 -15.6963 -1139.7061 140.7157 0.0000 2054.9565 5101.2595 226.9757 3046.3030 5127.3425 223.5082 PRESSURE: 100680 0 0 0 0 0 0 0 0 0 GPRESSURE: 100680 0 0 0 0 0 0 0 0 0 PRESSAVG: 100680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100680 0 0 0 0 0 0 0 0 0 TIMING: 100680 CPU: 403.898, 0.00396137/step Wall: 403.898, 0.00396137/step, 0.000132046 hours remaining, 109.558594 MB of memory in use. ENERGY: 100680 517.4774 1543.8323 1936.4484 80.7339 -15.3194 -1107.9794 138.7606 0.0000 2012.7898 5106.7437 222.3182 3093.9540 5130.7522 225.4895 PRESSURE: 100720 0 0 0 0 0 0 0 0 0 GPRESSURE: 100720 0 0 0 0 0 0 0 0 0 PRESSAVG: 100720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100720 0 0 0 0 0 0 0 0 0 TIMING: 100720 CPU: 404.057, 0.00395245/step Wall: 404.057, 0.00395245/step, 8.78322e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 100720 543.7483 1523.4423 1923.5538 83.2920 -16.1769 -1134.6624 136.4193 0.0000 2023.5284 5083.1449 223.5043 3059.6165 5109.1339 224.7919 PRESSURE: 100760 0 0 0 0 0 0 0 0 0 GPRESSURE: 100760 0 0 0 0 0 0 0 0 0 PRESSAVG: 100760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100760 0 0 0 0 0 0 0 0 0 TIMING: 100760 CPU: 404.215, 0.00394888/step Wall: 404.215, 0.00394888/step, 4.38764e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 100760 532.5504 1535.5027 1928.5136 82.9664 -15.8641 -1159.1415 134.7257 0.0000 2049.3070 5088.5602 226.3517 3039.2531 5113.4461 224.1692 PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 PRESSAVG: 100800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100800 0 0 0 0 0 0 0 0 0 TIMING: 100800 CPU: 404.372, 0.00394585/step Wall: 404.372, 0.00394585/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100800 521.8689 1518.0019 1940.2051 77.2662 -15.7702 -1107.2314 131.0132 0.0000 2042.9880 5108.3417 225.6537 3065.3537 5134.4886 224.7098 TCL: Setting parameter langevintemp to 227 TCL: Running for 600 steps PRESSURE: 100800 0 0 0 0 0 0 0 0 0 GPRESSURE: 100800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100800 521.8689 1518.0019 1940.2051 77.2662 -15.7702 -1107.2313 131.0132 0.0000 2042.9578 5108.3115 225.6504 3065.3537 5132.7459 225.6504 PRESSURE: 100840 0 0 0 0 0 0 0 0 0 GPRESSURE: 100840 0 0 0 0 0 0 0 0 0 PRESSAVG: 100840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100840 CPU: 404.536, 0.00395555/step Wall: 404.536, 0.00395555/step, 0.000615308 hours remaining, 109.558594 MB of memory in use. ENERGY: 100840 564.8233 1530.9989 1941.3738 80.3912 -14.8373 -1114.4492 125.2508 0.0000 2007.7878 5121.3393 221.7658 3113.5515 5146.0212 224.9625 PRESSURE: 100880 0 0 0 0 0 0 0 0 0 GPRESSURE: 100880 0 0 0 0 0 0 0 0 0 PRESSAVG: 100880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100880 CPU: 404.694, 0.00394872/step Wall: 404.694, 0.00394872/step, 0.000570371 hours remaining, 109.558594 MB of memory in use. ENERGY: 100880 530.4954 1537.3747 1931.5292 88.3241 -15.4746 -1106.7740 118.5468 0.0000 2029.6089 5113.6305 224.1760 3084.0216 5137.5923 225.7507 PRESSURE: 100920 0 0 0 0 0 0 0 0 0 GPRESSURE: 100920 0 0 0 0 0 0 0 0 0 PRESSAVG: 100920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100920 CPU: 404.853, 0.00397115/step Wall: 404.853, 0.00397115/step, 0.000529486 hours remaining, 109.558594 MB of memory in use. ENERGY: 100920 543.9368 1543.1318 1932.8974 87.9393 -16.1408 -1118.3352 125.2630 0.0000 2016.8239 5115.5162 222.7638 3098.6923 5140.4212 225.5437 PRESSURE: 100960 0 0 0 0 0 0 0 0 0 GPRESSURE: 100960 0 0 0 0 0 0 0 0 0 PRESSAVG: 100960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 100960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 100960 CPU: 405.011, 0.00394968/step Wall: 405.011, 0.00394968/step, 0.000482738 hours remaining, 109.558594 MB of memory in use. ENERGY: 100960 524.2384 1527.9474 1950.4088 83.6670 -17.3100 -1103.0236 118.9709 0.0000 2038.7727 5123.6715 225.1881 3084.8987 5145.5854 225.8034 PRESSURE: 101000 0 0 0 0 0 0 0 0 0 GPRESSURE: 101000 0 0 0 0 0 0 0 0 0 PRESSAVG: 101000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101000 CPU: 405.169, 0.00395218/step Wall: 405.169, 0.00395215/step, 0.000439128 hours remaining, 109.558594 MB of memory in use. ENERGY: 101000 545.7101 1510.3086 1941.1883 87.4436 -16.6676 -1104.4574 133.1863 0.0000 2025.6714 5122.3832 223.7410 3096.7119 5145.9868 225.7620 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 101000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 101000 WRITING COORDINATES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 101000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 101040 0 0 0 0 0 0 0 0 0 GPRESSURE: 101040 0 0 0 0 0 0 0 0 0 PRESSAVG: 101040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101040 CPU: 405.362, 0.00481563/step Wall: 405.362, 0.00481562/step, 0.000481562 hours remaining, 109.558594 MB of memory in use. ENERGY: 101040 523.8078 1566.1050 1931.9901 77.2560 -15.3150 -1118.0967 130.9239 0.0000 2025.5274 5122.1983 223.7251 3096.6709 5146.0444 225.1859 PRESSURE: 101080 0 0 0 0 0 0 0 0 0 GPRESSURE: 101080 0 0 0 0 0 0 0 0 0 PRESSAVG: 101080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101080 CPU: 405.52, 0.00395205/step Wall: 405.52, 0.00395208/step, 0.000351296 hours remaining, 109.558594 MB of memory in use. ENERGY: 101080 538.4697 1546.2861 1937.0365 78.7331 -16.3724 -1130.3412 125.8163 0.0000 2034.9777 5114.6058 224.7690 3079.6281 5139.6708 225.8576 PRESSURE: 101120 0 0 0 0 0 0 0 0 0 GPRESSURE: 101120 0 0 0 0 0 0 0 0 0 PRESSAVG: 101120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101120 CPU: 405.678, 0.0039503/step Wall: 405.678, 0.0039503/step, 0.000307245 hours remaining, 109.558594 MB of memory in use. ENERGY: 101120 522.1460 1533.1322 1937.6101 78.8295 -15.2490 -1125.7130 122.1032 0.0000 2066.2020 5119.0611 228.2178 3052.8590 5143.5477 226.2471 PRESSURE: 101160 0 0 0 0 0 0 0 0 0 GPRESSURE: 101160 0 0 0 0 0 0 0 0 0 PRESSAVG: 101160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101160 CPU: 405.837, 0.0039789/step Wall: 405.837, 0.0039789/step, 0.00026526 hours remaining, 109.558594 MB of memory in use. ENERGY: 101160 520.7362 1490.4240 1947.3716 89.0826 -15.6390 -1112.3950 135.5424 0.0000 2064.7080 5119.8309 228.0528 3055.1229 5146.3140 224.8524 PRESSURE: 101200 0 0 0 0 0 0 0 0 0 GPRESSURE: 101200 0 0 0 0 0 0 0 0 0 PRESSAVG: 101200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101200 0 0 0 0 0 0 0 0 0 TIMING: 101200 CPU: 405.995, 0.00395292/step Wall: 405.995, 0.00395292/step, 0.000219607 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101200 518.0889 1507.7597 1948.1952 82.3534 -16.1827 -1115.0243 139.7169 0.0000 2054.4385 5119.3457 226.9185 3064.9071 5144.2756 223.6288 PRESSURE: 101240 0 0 0 0 0 0 0 0 0 GPRESSURE: 101240 0 0 0 0 0 0 0 0 0 PRESSAVG: 101240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101240 0 0 0 0 0 0 0 0 0 TIMING: 101240 CPU: 406.153, 0.003955/step Wall: 406.153, 0.003955/step, 0.000175778 hours remaining, 109.558594 MB of memory in use. ENERGY: 101240 521.5017 1539.4129 1944.4201 84.8257 -15.8573 -1121.9393 131.6113 0.0000 2015.8873 5099.8623 222.6604 3083.9750 5121.7046 224.4447 PRESSURE: 101280 0 0 0 0 0 0 0 0 0 GPRESSURE: 101280 0 0 0 0 0 0 0 0 0 PRESSAVG: 101280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101280 0 0 0 0 0 0 0 0 0 TIMING: 101280 CPU: 406.311, 0.00395295/step Wall: 406.311, 0.00395295/step, 0.000131765 hours remaining, 109.558594 MB of memory in use. ENERGY: 101280 499.9127 1541.3571 1929.8825 80.5014 -15.8977 -1082.1733 127.0348 0.0000 2036.1513 5116.7688 224.8986 3080.6175 5141.5706 224.6960 PRESSURE: 101320 0 0 0 0 0 0 0 0 0 GPRESSURE: 101320 0 0 0 0 0 0 0 0 0 PRESSAVG: 101320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101320 0 0 0 0 0 0 0 0 0 TIMING: 101320 CPU: 406.47, 0.00395663/step Wall: 406.47, 0.00395663/step, 8.79251e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 101320 540.9650 1537.3857 1943.9671 67.1903 -15.0969 -1129.4681 134.5375 0.0000 2017.4202 5096.9009 222.8297 3079.4807 5120.2846 224.5950 PRESSURE: 101360 0 0 0 0 0 0 0 0 0 GPRESSURE: 101360 0 0 0 0 0 0 0 0 0 PRESSAVG: 101360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101360 0 0 0 0 0 0 0 0 0 TIMING: 101360 CPU: 406.628, 0.00395652/step Wall: 406.628, 0.0039565/step, 4.39611e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 101360 514.2885 1490.7869 1958.2609 91.9128 -15.9740 -1106.1668 134.4380 0.0000 2028.1664 5095.7127 224.0166 3067.5462 5121.6244 223.5434 PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 PRESSAVG: 101400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101400 0 0 0 0 0 0 0 0 0 TIMING: 101400 CPU: 406.787, 0.00396448/step Wall: 406.787, 0.0039645/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 101400 523.1086 1497.6627 1959.4272 96.5017 -15.6927 -1116.0294 126.8632 0.0000 2048.9641 5120.8054 226.3138 3071.8413 5146.9549 224.0137 TCL: Setting parameter langevintemp to 228 TCL: Running for 600 steps PRESSURE: 101400 0 0 0 0 0 0 0 0 0 GPRESSURE: 101400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 101400 523.1086 1497.6627 1959.4272 96.5017 -15.6927 -1116.0294 126.8632 0.0000 2048.9325 5120.7738 226.3103 3071.8413 5146.4957 226.3103 PRESSURE: 101440 0 0 0 0 0 0 0 0 0 GPRESSURE: 101440 0 0 0 0 0 0 0 0 0 PRESSAVG: 101440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101440 CPU: 406.95, 0.00394768/step Wall: 406.95, 0.00394768/step, 0.000614083 hours remaining, 109.558594 MB of memory in use. ENERGY: 101440 532.7052 1551.8934 1937.2320 81.6311 -15.9345 -1140.0510 135.0328 0.0000 2051.6273 5134.1364 226.6079 3082.5091 5157.9106 226.0755 PRESSURE: 101480 0 0 0 0 0 0 0 0 0 GPRESSURE: 101480 0 0 0 0 0 0 0 0 0 PRESSAVG: 101480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101480 CPU: 407.108, 0.00395032/step Wall: 407.108, 0.00395032/step, 0.000570602 hours remaining, 109.558594 MB of memory in use. ENERGY: 101480 502.0736 1549.8093 1942.8639 80.0015 -16.2723 -1102.4998 139.5005 0.0000 2041.8605 5137.3373 225.5292 3095.4767 5161.0950 225.9097 PRESSURE: 101520 0 0 0 0 0 0 0 0 0 GPRESSURE: 101520 0 0 0 0 0 0 0 0 0 PRESSAVG: 101520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101520 CPU: 407.266, 0.00394983/step Wall: 407.266, 0.00394983/step, 0.000526644 hours remaining, 109.558594 MB of memory in use. ENERGY: 101520 495.1330 1528.8200 1938.4151 83.8651 -16.5719 -1116.0731 119.5429 0.0000 2110.5908 5143.7218 233.1206 3033.1310 5168.9368 226.1996 PRESSURE: 101560 0 0 0 0 0 0 0 0 0 GPRESSURE: 101560 0 0 0 0 0 0 0 0 0 PRESSAVG: 101560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101560 CPU: 407.424, 0.00395218/step Wall: 407.424, 0.00395218/step, 0.000483044 hours remaining, 109.558594 MB of memory in use. ENERGY: 101560 522.0003 1536.0745 1963.7763 89.7396 -16.3618 -1119.6410 122.4127 0.0000 2040.9447 5138.9455 225.4280 3098.0008 5162.2021 226.7815 PRESSURE: 101600 0 0 0 0 0 0 0 0 0 GPRESSURE: 101600 0 0 0 0 0 0 0 0 0 PRESSAVG: 101600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101600 CPU: 407.582, 0.00395408/step Wall: 407.582, 0.00395408/step, 0.000439342 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 101600 503.7322 1537.4001 1939.2636 78.1984 -16.9679 -1110.9176 117.3520 0.0000 2082.6144 5130.6753 230.0306 3048.0609 5156.9346 225.8008 PRESSURE: 101640 0 0 0 0 0 0 0 0 0 GPRESSURE: 101640 0 0 0 0 0 0 0 0 0 PRESSAVG: 101640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101640 CPU: 407.74, 0.00395357/step Wall: 407.74, 0.00395357/step, 0.000395357 hours remaining, 109.558594 MB of memory in use. ENERGY: 101640 538.6385 1524.9026 1933.3227 91.7629 -16.0964 -1104.2560 119.7064 0.0000 2026.7368 5114.7176 223.8587 3087.9808 5140.3561 226.3181 PRESSURE: 101680 0 0 0 0 0 0 0 0 0 GPRESSURE: 101680 0 0 0 0 0 0 0 0 0 PRESSAVG: 101680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101680 CPU: 407.9, 0.00397843/step Wall: 407.9, 0.00397843/step, 0.000353638 hours remaining, 109.558594 MB of memory in use. ENERGY: 101680 513.0899 1526.6039 1953.5937 88.6476 -16.6611 -1107.8117 129.0596 0.0000 2017.0827 5103.6046 222.7924 3086.5220 5127.5419 222.6872 PRESSURE: 101720 0 0 0 0 0 0 0 0 0 GPRESSURE: 101720 0 0 0 0 0 0 0 0 0 PRESSAVG: 101720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101720 CPU: 408.058, 0.003952/step Wall: 408.058, 0.003952/step, 0.000307378 hours remaining, 109.558594 MB of memory in use. ENERGY: 101720 524.3453 1541.4179 1940.0342 74.3585 -17.1015 -1131.8010 137.9591 0.0000 2043.4435 5112.6558 225.7040 3069.2124 5139.6448 223.4243 PRESSURE: 101760 0 0 0 0 0 0 0 0 0 GPRESSURE: 101760 0 0 0 0 0 0 0 0 0 PRESSAVG: 101760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 101760 CPU: 408.216, 0.0039515/step Wall: 408.216, 0.0039515/step, 0.000263433 hours remaining, 109.558594 MB of memory in use. ENERGY: 101760 522.4482 1518.3449 1940.7480 80.4900 -16.7048 -1101.3691 130.2000 0.0000 2017.2884 5091.4455 222.8151 3074.1571 5116.4704 224.7975 PRESSURE: 101800 0 0 0 0 0 0 0 0 0 GPRESSURE: 101800 0 0 0 0 0 0 0 0 0 PRESSAVG: 101800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101800 0 0 0 0 0 0 0 0 0 TIMING: 101800 CPU: 408.374, 0.00394905/step Wall: 408.374, 0.00394905/step, 0.000219391 hours remaining, 109.558594 MB of memory in use. ENERGY: 101800 492.4523 1498.5619 1939.8271 79.4660 -17.2984 -1127.2027 129.1830 0.0000 2090.9582 5085.9474 230.9522 2994.9892 5113.9259 224.6820 PRESSURE: 101840 0 0 0 0 0 0 0 0 0 GPRESSURE: 101840 0 0 0 0 0 0 0 0 0 PRESSAVG: 101840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101840 0 0 0 0 0 0 0 0 0 TIMING: 101840 CPU: 408.532, 0.00395673/step Wall: 408.532, 0.00395673/step, 0.000175855 hours remaining, 109.558594 MB of memory in use. ENERGY: 101840 518.5445 1521.1037 1949.4749 87.2552 -16.8206 -1111.5219 130.1061 0.0000 2007.1381 5085.2798 221.6940 3078.1417 5109.3219 224.0591 PRESSURE: 101880 0 0 0 0 0 0 0 0 0 GPRESSURE: 101880 0 0 0 0 0 0 0 0 0 PRESSAVG: 101880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101880 0 0 0 0 0 0 0 0 0 TIMING: 101880 CPU: 408.69, 0.00395082/step Wall: 408.69, 0.00395082/step, 0.000131694 hours remaining, 109.558594 MB of memory in use. ENERGY: 101880 505.9830 1515.3078 1947.5081 78.5092 -16.3779 -1125.0223 120.6892 0.0000 2052.7879 5079.3851 226.7361 3026.5972 5105.9753 222.9066 PRESSURE: 101920 0 0 0 0 0 0 0 0 0 GPRESSURE: 101920 0 0 0 0 0 0 0 0 0 PRESSAVG: 101920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101920 0 0 0 0 0 0 0 0 0 TIMING: 101920 CPU: 408.849, 0.00397053/step Wall: 408.849, 0.00397053/step, 8.82339e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 101920 500.4512 1568.2323 1953.6253 78.0191 -17.1945 -1127.6642 125.0664 0.0000 2019.6474 5100.1831 223.0757 3080.5357 5125.1606 224.8123 PRESSURE: 101960 0 0 0 0 0 0 0 0 0 GPRESSURE: 101960 0 0 0 0 0 0 0 0 0 PRESSAVG: 101960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 101960 0 0 0 0 0 0 0 0 0 TIMING: 101960 CPU: 409.007, 0.0039511/step Wall: 409.007, 0.0039511/step, 4.39011e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 101960 520.1695 1528.6962 1952.8228 78.9397 -16.1463 -1132.1462 131.4861 0.0000 2060.7294 5124.5513 227.6133 3063.8219 5149.3389 225.1096 PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 PRESSAVG: 102000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102000 0 0 0 0 0 0 0 0 0 TIMING: 102000 CPU: 409.165, 0.0039461/step Wall: 409.165, 0.0039461/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 525.0189 1524.4133 1935.6988 72.5408 -17.1024 -1102.1602 127.2117 0.0000 2080.7501 5146.3710 229.8246 3065.6210 5172.2850 226.9606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 102000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 102000 WRITING COORDINATES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 102000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 229 TCL: Running for 600 steps PRESSURE: 102000 0 0 0 0 0 0 0 0 0 GPRESSURE: 102000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102000 525.0189 1524.4133 1935.6988 72.5408 -17.1024 -1102.1601 127.2117 0.0000 2080.7182 5146.3392 229.8211 3065.6210 5172.4891 229.8211 PRESSURE: 102040 0 0 0 0 0 0 0 0 0 GPRESSURE: 102040 0 0 0 0 0 0 0 0 0 PRESSAVG: 102040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102040 CPU: 409.366, 0.0039709/step Wall: 409.366, 0.0039709/step, 0.000617695 hours remaining, 109.558594 MB of memory in use. ENERGY: 102040 533.7252 1568.2719 1944.6329 82.0194 -15.8609 -1099.9025 130.3389 0.0000 2019.5112 5162.7359 223.0606 3143.2247 5186.5749 227.1495 PRESSURE: 102080 0 0 0 0 0 0 0 0 0 GPRESSURE: 102080 0 0 0 0 0 0 0 0 0 PRESSAVG: 102080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102080 CPU: 409.524, 0.00395565/step Wall: 409.524, 0.00395565/step, 0.000571372 hours remaining, 109.558594 MB of memory in use. ENERGY: 102080 526.8373 1563.3057 1964.2761 85.0761 -15.8389 -1109.8616 124.6630 0.0000 2024.6595 5163.1171 223.6293 3138.4576 5185.8660 226.6062 PRESSURE: 102120 0 0 0 0 0 0 0 0 0 GPRESSURE: 102120 0 0 0 0 0 0 0 0 0 PRESSAVG: 102120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102120 CPU: 409.682, 0.00394887/step Wall: 409.682, 0.00394887/step, 0.000526516 hours remaining, 109.558594 MB of memory in use. ENERGY: 102120 518.5035 1525.4394 1949.3089 82.3898 -16.7309 -1097.9426 118.1687 0.0000 2094.7330 5173.8697 231.3691 3079.1368 5200.9791 228.8262 PRESSURE: 102160 0 0 0 0 0 0 0 0 0 GPRESSURE: 102160 0 0 0 0 0 0 0 0 0 PRESSAVG: 102160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102160 CPU: 409.841, 0.00398233/step Wall: 409.841, 0.00398233/step, 0.000486729 hours remaining, 109.558594 MB of memory in use. ENERGY: 102160 529.4123 1557.9648 1946.2652 77.4988 -16.1609 -1113.9948 128.3795 0.0000 2036.3347 5145.6996 224.9188 3109.3648 5171.2750 228.2996 PRESSURE: 102200 0 0 0 0 0 0 0 0 0 GPRESSURE: 102200 0 0 0 0 0 0 0 0 0 PRESSAVG: 102200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102200 CPU: 409.999, 0.00395/step Wall: 409.999, 0.00395/step, 0.000438889 hours remaining, 109.558594 MB of memory in use. ENERGY: 102200 542.8125 1540.9484 1951.5854 84.0781 -17.4495 -1098.2084 127.4616 0.0000 2007.0510 5138.2790 221.6844 3131.2280 5160.3558 226.1747 PRESSURE: 102240 0 0 0 0 0 0 0 0 0 GPRESSURE: 102240 0 0 0 0 0 0 0 0 0 PRESSAVG: 102240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102240 CPU: 410.157, 0.00395092/step Wall: 410.157, 0.00395092/step, 0.000395092 hours remaining, 109.558594 MB of memory in use. ENERGY: 102240 504.4776 1529.6264 1949.0243 85.3806 -16.2897 -1090.5113 125.3372 0.0000 2047.4978 5134.5430 226.1518 3087.0451 5159.0585 225.8607 PRESSURE: 102280 0 0 0 0 0 0 0 0 0 GPRESSURE: 102280 0 0 0 0 0 0 0 0 0 PRESSAVG: 102280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102280 CPU: 410.315, 0.00395265/step Wall: 410.315, 0.00395265/step, 0.000351347 hours remaining, 109.558594 MB of memory in use. ENERGY: 102280 544.9845 1529.6965 1936.6423 85.3397 -16.0889 -1129.9983 134.7607 0.0000 2067.9758 5153.3123 228.4137 3085.3365 5178.2570 227.3038 PRESSURE: 102320 0 0 0 0 0 0 0 0 0 GPRESSURE: 102320 0 0 0 0 0 0 0 0 0 PRESSAVG: 102320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102320 CPU: 410.473, 0.00395185/step Wall: 410.473, 0.00395185/step, 0.000307366 hours remaining, 109.558594 MB of memory in use. ENERGY: 102320 536.8792 1565.8915 1937.2463 77.8028 -16.6572 -1137.9174 134.6269 0.0000 2052.6488 5150.5208 226.7208 3097.8720 5177.1342 227.0123 PRESSURE: 102360 0 0 0 0 0 0 0 0 0 GPRESSURE: 102360 0 0 0 0 0 0 0 0 0 PRESSAVG: 102360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102360 CPU: 410.631, 0.00395437/step Wall: 410.631, 0.00395437/step, 0.000263625 hours remaining, 109.558594 MB of memory in use. ENERGY: 102360 525.5546 1551.2266 1940.0083 83.3832 -16.3208 -1120.6199 139.0166 0.0000 2057.4929 5159.7416 227.2558 3102.2486 5187.2206 227.0562 PRESSURE: 102400 0 0 0 0 0 0 0 0 0 GPRESSURE: 102400 0 0 0 0 0 0 0 0 0 PRESSAVG: 102400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102400 0 0 0 0 0 0 0 0 0 TIMING: 102400 CPU: 410.791, 0.00397525/step Wall: 410.791, 0.00397525/step, 0.000220847 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102400 539.5722 1521.0012 1934.2680 71.4910 -16.8918 -1095.9471 121.8891 0.0000 2098.9263 5174.3088 231.8323 3075.3825 5199.6897 227.5437 PRESSURE: 102440 0 0 0 0 0 0 0 0 0 GPRESSURE: 102440 0 0 0 0 0 0 0 0 0 PRESSAVG: 102440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102440 0 0 0 0 0 0 0 0 0 TIMING: 102440 CPU: 410.949, 0.00395065/step Wall: 410.949, 0.00395065/step, 0.000175584 hours remaining, 109.558594 MB of memory in use. ENERGY: 102440 544.4840 1586.1270 1927.2678 84.0477 -17.0543 -1119.2277 128.1760 0.0000 2060.3962 5194.2167 227.5765 3133.8205 5218.2461 230.9512 PRESSURE: 102480 0 0 0 0 0 0 0 0 0 GPRESSURE: 102480 0 0 0 0 0 0 0 0 0 PRESSAVG: 102480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102480 0 0 0 0 0 0 0 0 0 TIMING: 102480 CPU: 411.107, 0.00395295/step Wall: 411.107, 0.00395295/step, 0.000131765 hours remaining, 109.558594 MB of memory in use. ENERGY: 102480 487.1306 1544.6783 1938.0334 69.9836 -16.6190 -1102.3757 133.9225 0.0000 2101.0432 5155.7969 232.0661 3054.7537 5182.5754 228.6185 PRESSURE: 102520 0 0 0 0 0 0 0 0 0 GPRESSURE: 102520 0 0 0 0 0 0 0 0 0 PRESSAVG: 102520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102520 0 0 0 0 0 0 0 0 0 TIMING: 102520 CPU: 411.265, 0.00395188/step Wall: 411.265, 0.00395188/step, 8.78195e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 102520 502.1050 1521.8126 1940.5083 77.6373 -16.7565 -1105.7162 138.2488 0.0000 2111.5021 5169.3413 233.2213 3057.8393 5195.8399 227.8129 PRESSURE: 102560 0 0 0 0 0 0 0 0 0 GPRESSURE: 102560 0 0 0 0 0 0 0 0 0 PRESSAVG: 102560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102560 0 0 0 0 0 0 0 0 0 TIMING: 102560 CPU: 411.423, 0.0039491/step Wall: 411.423, 0.0039491/step, 4.38789e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 102560 553.3167 1575.4927 1921.7867 74.0118 -17.1622 -1160.0428 137.0905 0.0000 2097.5955 5182.0888 231.6853 3084.4934 5207.0496 229.0478 PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 PRESSAVG: 102600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102600 0 0 0 0 0 0 0 0 0 TIMING: 102600 CPU: 411.581, 0.00394655/step Wall: 411.581, 0.00394655/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 102600 509.2330 1534.7789 1948.0422 85.4152 -16.6417 -1108.1971 134.0887 0.0000 2116.6721 5203.3913 233.7923 3086.7192 5229.9166 230.2439 TCL: Setting parameter langevintemp to 230 TCL: Running for 600 steps PRESSURE: 102600 0 0 0 0 0 0 0 0 0 GPRESSURE: 102600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 102600 509.2330 1534.7789 1948.0422 85.4152 -16.6417 -1108.1971 134.0887 0.0000 2116.6422 5203.3614 233.7890 3086.7192 5229.5608 233.7890 PRESSURE: 102640 0 0 0 0 0 0 0 0 0 GPRESSURE: 102640 0 0 0 0 0 0 0 0 0 PRESSAVG: 102640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102640 CPU: 411.744, 0.0039484/step Wall: 411.744, 0.00394837/step, 0.000614191 hours remaining, 109.558594 MB of memory in use. ENERGY: 102640 524.2385 1505.2534 1968.0419 80.2980 -17.2913 -1121.8212 127.7973 0.0000 2139.6184 5206.1351 236.3268 3066.5167 5232.3541 231.1550 PRESSURE: 102680 0 0 0 0 0 0 0 0 0 GPRESSURE: 102680 0 0 0 0 0 0 0 0 0 PRESSAVG: 102680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102680 CPU: 411.903, 0.0039792/step Wall: 411.903, 0.00397923/step, 0.000574778 hours remaining, 109.558594 MB of memory in use. ENERGY: 102680 515.3175 1562.3725 1962.2441 79.9868 -17.0655 -1119.4427 131.4433 0.0000 2078.7083 5193.5643 229.5991 3114.8560 5216.3869 230.0256 PRESSURE: 102720 0 0 0 0 0 0 0 0 0 GPRESSURE: 102720 0 0 0 0 0 0 0 0 0 PRESSAVG: 102720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102720 CPU: 412.061, 0.00395242/step Wall: 412.061, 0.00395242/step, 0.000526989 hours remaining, 109.558594 MB of memory in use. ENERGY: 102720 529.4822 1536.2510 1958.9462 83.9819 -16.3164 -1119.1368 130.9308 0.0000 2081.0171 5185.1559 229.8541 3104.1388 5211.6590 228.7301 PRESSURE: 102760 0 0 0 0 0 0 0 0 0 GPRESSURE: 102760 0 0 0 0 0 0 0 0 0 PRESSAVG: 102760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102760 CPU: 412.219, 0.00395075/step Wall: 412.219, 0.00395075/step, 0.00048287 hours remaining, 109.558594 MB of memory in use. ENERGY: 102760 507.1349 1549.0930 1953.1905 88.0963 -16.9956 -1084.9259 135.4322 0.0000 2072.9516 5203.9771 228.9633 3131.0255 5227.1286 228.9926 PRESSURE: 102800 0 0 0 0 0 0 0 0 0 GPRESSURE: 102800 0 0 0 0 0 0 0 0 0 PRESSAVG: 102800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102800 CPU: 412.378, 0.0039526/step Wall: 412.378, 0.0039526/step, 0.000439178 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 102800 532.6517 1570.5241 1955.6392 76.0336 -16.2736 -1121.4472 142.2841 0.0000 2078.5086 5217.9205 229.5771 3139.4119 5241.4423 230.0702 PRESSURE: 102840 0 0 0 0 0 0 0 0 0 GPRESSURE: 102840 0 0 0 0 0 0 0 0 0 PRESSAVG: 102840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102840 CPU: 412.536, 0.00395762/step Wall: 412.536, 0.00395762/step, 0.000395762 hours remaining, 109.558594 MB of memory in use. ENERGY: 102840 481.2953 1568.5523 1966.6253 78.9650 -17.0271 -1119.3713 145.0654 0.0000 2103.4024 5207.5074 232.3267 3104.1049 5233.6221 231.0653 PRESSURE: 102880 0 0 0 0 0 0 0 0 0 GPRESSURE: 102880 0 0 0 0 0 0 0 0 0 PRESSAVG: 102880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102880 CPU: 412.694, 0.00395077/step Wall: 412.694, 0.00395077/step, 0.00035118 hours remaining, 109.558594 MB of memory in use. ENERGY: 102880 541.2151 1534.4315 1954.3876 80.9158 -17.0457 -1120.1712 135.2238 0.0000 2106.3225 5215.2793 232.6492 3108.9568 5239.4266 229.8585 PRESSURE: 102920 0 0 0 0 0 0 0 0 0 GPRESSURE: 102920 0 0 0 0 0 0 0 0 0 PRESSAVG: 102920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102920 CPU: 412.853, 0.00397387/step Wall: 412.853, 0.00397387/step, 0.000309079 hours remaining, 109.558594 MB of memory in use. ENERGY: 102920 508.0644 1601.8215 1951.9520 97.9033 -16.0103 -1092.0432 120.7672 0.0000 2040.2328 5212.6877 225.3494 3172.4549 5236.3533 231.3437 PRESSURE: 102960 0 0 0 0 0 0 0 0 0 GPRESSURE: 102960 0 0 0 0 0 0 0 0 0 PRESSAVG: 102960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 102960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 102960 CPU: 413.011, 0.0039512/step Wall: 413.011, 0.0039512/step, 0.000263414 hours remaining, 109.558594 MB of memory in use. ENERGY: 102960 518.3689 1516.9095 1963.2586 80.2347 -15.0418 -1094.3909 123.2049 0.0000 2115.3039 5207.8477 233.6412 3092.5439 5235.8961 230.0880 PRESSURE: 103000 0 0 0 0 0 0 0 0 0 GPRESSURE: 103000 0 0 0 0 0 0 0 0 0 PRESSAVG: 103000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103000 0 0 0 0 0 0 0 0 0 TIMING: 103000 CPU: 413.169, 0.00395423/step Wall: 413.169, 0.00395423/step, 0.000219679 hours remaining, 109.558594 MB of memory in use. ENERGY: 103000 525.6058 1604.6344 1972.1970 85.5591 -13.9528 -1140.2226 142.5849 0.0000 2038.4562 5214.8620 225.1532 3176.4058 5239.3822 230.2625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 103000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 103000 WRITING COORDINATES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 103000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 103040 0 0 0 0 0 0 0 0 0 GPRESSURE: 103040 0 0 0 0 0 0 0 0 0 PRESSAVG: 103040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103040 0 0 0 0 0 0 0 0 0 TIMING: 103040 CPU: 413.382, 0.00532107/step Wall: 413.382, 0.00532107/step, 0.000236492 hours remaining, 109.558594 MB of memory in use. ENERGY: 103040 546.5680 1556.1603 1945.0752 82.9870 -14.7652 -1116.6899 150.1887 0.0000 2072.9158 5222.4400 228.9593 3149.5242 5248.7625 229.1353 PRESSURE: 103080 0 0 0 0 0 0 0 0 0 GPRESSURE: 103080 0 0 0 0 0 0 0 0 0 PRESSAVG: 103080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103080 0 0 0 0 0 0 0 0 0 TIMING: 103080 CPU: 413.54, 0.00395175/step Wall: 413.54, 0.00395175/step, 0.000131725 hours remaining, 109.558594 MB of memory in use. ENERGY: 103080 557.6932 1562.4408 1941.3945 84.4988 -15.3141 -1127.1527 136.4380 0.0000 2077.7674 5217.7659 229.4952 3139.9985 5242.4062 230.3824 PRESSURE: 103120 0 0 0 0 0 0 0 0 0 GPRESSURE: 103120 0 0 0 0 0 0 0 0 0 PRESSAVG: 103120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103120 0 0 0 0 0 0 0 0 0 TIMING: 103120 CPU: 413.698, 0.00394937/step Wall: 413.698, 0.00394937/step, 8.77639e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 103120 556.2198 1552.5667 1947.7179 83.4653 -15.3410 -1105.4317 130.7854 0.0000 2099.4346 5249.4169 231.8884 3149.9823 5276.1876 232.1488 PRESSURE: 103160 0 0 0 0 0 0 0 0 0 GPRESSURE: 103160 0 0 0 0 0 0 0 0 0 PRESSAVG: 103160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103160 0 0 0 0 0 0 0 0 0 TIMING: 103160 CPU: 413.857, 0.00397515/step Wall: 413.857, 0.00397515/step, 4.41683e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 103160 535.2967 1591.2209 1957.6981 89.1651 -14.8852 -1155.9898 138.3290 0.0000 2108.1615 5248.9963 232.8523 3140.8348 5273.3060 231.8642 PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 PRESSAVG: 103200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103200 0 0 0 0 0 0 0 0 0 TIMING: 103200 CPU: 414.015, 0.0039463/step Wall: 414.015, 0.0039463/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103200 556.7264 1552.8924 1955.8801 83.9274 -14.6601 -1128.4377 137.3510 0.0000 2127.8037 5271.4833 235.0218 3143.6796 5297.3706 232.9716 TCL: Setting parameter langevintemp to 231 TCL: Running for 600 steps PRESSURE: 103200 0 0 0 0 0 0 0 0 0 GPRESSURE: 103200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103200 556.7264 1552.8924 1955.8801 83.9274 -14.6601 -1128.4377 137.3510 0.0000 2127.7703 5271.4499 235.0182 3143.6796 5296.8361 235.0182 PRESSURE: 103240 0 0 0 0 0 0 0 0 0 GPRESSURE: 103240 0 0 0 0 0 0 0 0 0 PRESSAVG: 103240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103240 CPU: 414.178, 0.00394855/step Wall: 414.178, 0.00394855/step, 0.000614218 hours remaining, 109.558594 MB of memory in use. ENERGY: 103240 529.0335 1556.7729 1948.7765 85.7222 -14.3231 -1091.6551 141.6061 0.0000 2136.8497 5292.7827 236.0210 3155.9330 5319.6238 233.7899 PRESSURE: 103280 0 0 0 0 0 0 0 0 0 GPRESSURE: 103280 0 0 0 0 0 0 0 0 0 PRESSAVG: 103280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103280 CPU: 414.336, 0.00395015/step Wall: 414.336, 0.00395015/step, 0.000570578 hours remaining, 109.558594 MB of memory in use. ENERGY: 103280 524.6562 1578.2127 1952.5683 94.2867 -15.1686 -1122.7380 139.3838 0.0000 2138.2998 5289.5007 236.1812 3151.2009 5317.0754 234.6912 PRESSURE: 103320 0 0 0 0 0 0 0 0 0 GPRESSURE: 103320 0 0 0 0 0 0 0 0 0 PRESSAVG: 103320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103320 CPU: 414.495, 0.00395758/step Wall: 414.495, 0.00395758/step, 0.000527677 hours remaining, 109.558594 MB of memory in use. ENERGY: 103320 539.4130 1528.4110 1965.6559 82.6712 -15.4289 -1088.3959 133.4768 0.0000 2158.9953 5304.7985 238.4670 3145.8031 5330.0043 235.8850 PRESSURE: 103360 0 0 0 0 0 0 0 0 0 GPRESSURE: 103360 0 0 0 0 0 0 0 0 0 PRESSAVG: 103360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103360 CPU: 414.653, 0.00395162/step Wall: 414.653, 0.00395162/step, 0.000482976 hours remaining, 109.558594 MB of memory in use. ENERGY: 103360 527.1867 1556.3757 1958.7657 85.6683 -15.7337 -1089.2419 138.6864 0.0000 2117.8409 5279.5480 233.9214 3161.7072 5306.6580 233.8121 PRESSURE: 103400 0 0 0 0 0 0 0 0 0 GPRESSURE: 103400 0 0 0 0 0 0 0 0 0 PRESSAVG: 103400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103400 CPU: 414.812, 0.0039753/step Wall: 414.812, 0.0039753/step, 0.0004417 hours remaining, 109.558594 MB of memory in use. ENERGY: 103400 559.2772 1539.4533 1954.9295 79.2264 -15.1781 -1093.6708 145.6045 0.0000 2093.4754 5263.1175 231.2302 3169.6421 5289.2450 232.6071 PRESSURE: 103440 0 0 0 0 0 0 0 0 0 GPRESSURE: 103440 0 0 0 0 0 0 0 0 0 PRESSAVG: 103440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103440 CPU: 414.97, 0.00395297/step Wall: 414.97, 0.00395295/step, 0.000395295 hours remaining, 109.558594 MB of memory in use. ENERGY: 103440 557.7021 1583.1639 1967.4236 76.1999 -15.0389 -1124.8086 155.3686 0.0000 2064.2428 5264.2537 228.0014 3200.0108 5288.3527 231.9907 PRESSURE: 103480 0 0 0 0 0 0 0 0 0 GPRESSURE: 103480 0 0 0 0 0 0 0 0 0 PRESSAVG: 103480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103480 CPU: 415.128, 0.00395167/step Wall: 415.128, 0.0039517/step, 0.000351262 hours remaining, 109.558594 MB of memory in use. ENERGY: 103480 541.3464 1536.0454 1951.4088 82.5441 -15.4458 -1109.1551 133.2889 0.0000 2131.0822 5251.1149 235.3840 3120.0327 5278.0399 233.1699 PRESSURE: 103520 0 0 0 0 0 0 0 0 0 GPRESSURE: 103520 0 0 0 0 0 0 0 0 0 PRESSAVG: 103520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103520 CPU: 415.286, 0.00395125/step Wall: 415.286, 0.00395125/step, 0.00030732 hours remaining, 109.558594 MB of memory in use. ENERGY: 103520 525.8761 1519.9889 1961.3014 76.7934 -16.4010 -1080.8085 132.6872 0.0000 2132.8560 5252.2935 235.5799 3119.4375 5277.6814 233.6698 PRESSURE: 103560 0 0 0 0 0 0 0 0 0 GPRESSURE: 103560 0 0 0 0 0 0 0 0 0 PRESSAVG: 103560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103560 CPU: 415.444, 0.00395507/step Wall: 415.444, 0.00395507/step, 0.000263671 hours remaining, 109.558594 MB of memory in use. ENERGY: 103560 510.6366 1576.9185 1949.8293 83.4765 -15.7547 -1079.4339 130.9488 0.0000 2083.8056 5240.4268 230.1621 3156.6211 5264.7717 232.2141 PRESSURE: 103600 0 0 0 0 0 0 0 0 0 GPRESSURE: 103600 0 0 0 0 0 0 0 0 0 PRESSAVG: 103600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103600 0 0 0 0 0 0 0 0 0 TIMING: 103600 CPU: 415.604, 0.0039899/step Wall: 415.604, 0.0039899/step, 0.000221661 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 103600 520.6620 1587.8258 1960.7953 87.1554 -16.3003 -1112.2562 132.8718 0.0000 2067.7433 5228.4971 228.3880 3160.7538 5251.9292 231.8037 PRESSURE: 103640 0 0 0 0 0 0 0 0 0 GPRESSURE: 103640 0 0 0 0 0 0 0 0 0 PRESSAVG: 103640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103640 0 0 0 0 0 0 0 0 0 TIMING: 103640 CPU: 415.762, 0.00395818/step Wall: 415.762, 0.00395818/step, 0.000175919 hours remaining, 109.558594 MB of memory in use. ENERGY: 103640 522.5701 1566.3557 1945.5104 86.4914 -16.5331 -1107.7667 131.2986 0.0000 2098.2487 5226.1753 231.7574 3127.9266 5250.7226 231.7699 PRESSURE: 103680 0 0 0 0 0 0 0 0 0 GPRESSURE: 103680 0 0 0 0 0 0 0 0 0 PRESSAVG: 103680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103680 0 0 0 0 0 0 0 0 0 TIMING: 103680 CPU: 415.922, 0.00400692/step Wall: 415.922, 0.00400692/step, 0.000133564 hours remaining, 109.558594 MB of memory in use. ENERGY: 103680 491.9281 1576.8243 1947.9911 75.4548 -15.4825 -1109.7741 141.9028 0.0000 2107.3427 5216.1872 232.7619 3108.8445 5242.7881 231.6289 PRESSURE: 103720 0 0 0 0 0 0 0 0 0 GPRESSURE: 103720 0 0 0 0 0 0 0 0 0 PRESSAVG: 103720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103720 0 0 0 0 0 0 0 0 0 TIMING: 103720 CPU: 416.081, 0.00395883/step Wall: 416.081, 0.00395883/step, 8.79739e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 103720 538.9903 1535.6389 1956.1650 82.3077 -15.3019 -1103.5201 139.2519 0.0000 2068.6716 5202.2034 228.4905 3133.5318 5227.6355 229.1278 PRESSURE: 103760 0 0 0 0 0 0 0 0 0 GPRESSURE: 103760 0 0 0 0 0 0 0 0 0 PRESSAVG: 103760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103760 0 0 0 0 0 0 0 0 0 TIMING: 103760 CPU: 416.239, 0.003953/step Wall: 416.239, 0.003953/step, 4.39222e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 103760 535.4168 1557.4397 1969.9211 83.8837 -15.4873 -1140.5120 138.8322 0.0000 2069.8839 5199.3780 228.6244 3129.4941 5224.1915 230.3783 PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 PRESSAVG: 103800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103800 0 0 0 0 0 0 0 0 0 TIMING: 103800 CPU: 416.397, 0.00394838/step Wall: 416.397, 0.00394838/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 103800 520.5337 1555.0074 1969.6048 83.9172 -16.1343 -1126.0160 135.0852 0.0000 2089.0541 5211.0521 230.7418 3121.9980 5237.8388 230.4269 TCL: Setting parameter langevintemp to 232 TCL: Running for 600 steps PRESSURE: 103800 0 0 0 0 0 0 0 0 0 GPRESSURE: 103800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 103800 520.5337 1555.0074 1969.6048 83.9172 -16.1343 -1126.0160 135.0852 0.0000 2089.0210 5211.0190 230.7382 3121.9980 5237.2428 230.7382 PRESSURE: 103840 0 0 0 0 0 0 0 0 0 GPRESSURE: 103840 0 0 0 0 0 0 0 0 0 PRESSAVG: 103840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103840 CPU: 416.561, 0.00395637/step Wall: 416.561, 0.0039564/step, 0.00061544 hours remaining, 109.558594 MB of memory in use. ENERGY: 103840 508.5929 1541.7786 1960.8542 76.3919 -16.1912 -1090.4674 135.0566 0.0000 2092.9025 5208.9181 231.1669 3116.0155 5235.0974 230.6853 PRESSURE: 103880 0 0 0 0 0 0 0 0 0 GPRESSURE: 103880 0 0 0 0 0 0 0 0 0 PRESSAVG: 103880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103880 CPU: 416.719, 0.00395402/step Wall: 416.719, 0.00395402/step, 0.000571137 hours remaining, 109.558594 MB of memory in use. ENERGY: 103880 528.6236 1522.3845 1944.2935 85.0825 -16.5176 -1112.2101 141.3163 0.0000 2099.8727 5192.8454 231.9368 3092.9728 5217.2970 229.5840 PRESSURE: 103920 0 0 0 0 0 0 0 0 0 GPRESSURE: 103920 0 0 0 0 0 0 0 0 0 PRESSAVG: 103920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103920 CPU: 416.878, 0.00397511/step Wall: 416.878, 0.00397511/step, 0.000530014 hours remaining, 109.558594 MB of memory in use. ENERGY: 103920 526.6996 1531.5447 1970.3269 82.4493 -16.7591 -1126.8940 140.7265 0.0000 2105.7896 5213.8834 232.5903 3108.0939 5238.1461 229.6195 PRESSURE: 103960 0 0 0 0 0 0 0 0 0 GPRESSURE: 103960 0 0 0 0 0 0 0 0 0 PRESSAVG: 103960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 103960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 103960 CPU: 417.036, 0.00395445/step Wall: 417.036, 0.00395445/step, 0.000483321 hours remaining, 109.558594 MB of memory in use. ENERGY: 103960 531.6544 1532.2021 1966.9587 88.1464 -16.4765 -1082.5925 134.8762 0.0000 2062.4126 5217.1815 227.7992 3154.7689 5241.5288 228.6803 PRESSURE: 104000 0 0 0 0 0 0 0 0 0 GPRESSURE: 104000 0 0 0 0 0 0 0 0 0 PRESSAVG: 104000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104000 CPU: 417.194, 0.00395865/step Wall: 417.194, 0.00395862/step, 0.000439847 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104000 522.2789 1525.9233 1963.1950 70.1808 -16.1636 -1103.1883 127.6560 0.0000 2130.6222 5220.5042 235.3332 3089.8821 5247.3806 230.7517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 104000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 104000 WRITING COORDINATES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 104000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 104040 0 0 0 0 0 0 0 0 0 GPRESSURE: 104040 0 0 0 0 0 0 0 0 0 PRESSAVG: 104040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104040 CPU: 417.383, 0.00471345/step Wall: 417.383, 0.00471348/step, 0.000471348 hours remaining, 109.558594 MB of memory in use. ENERGY: 104040 547.6191 1531.4195 1965.8904 80.8796 -15.1964 -1095.4828 141.6370 0.0000 2066.2239 5222.9903 228.2202 3156.7664 5247.2661 230.5236 PRESSURE: 104080 0 0 0 0 0 0 0 0 0 GPRESSURE: 104080 0 0 0 0 0 0 0 0 0 PRESSAVG: 104080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104080 CPU: 417.541, 0.00395238/step Wall: 417.541, 0.00395238/step, 0.000351322 hours remaining, 109.558594 MB of memory in use. ENERGY: 104080 510.7987 1569.1779 1965.7627 88.0405 -16.7120 -1092.5961 144.6674 0.0000 2083.0233 5252.1624 230.0757 3169.1391 5276.1222 230.4670 PRESSURE: 104120 0 0 0 0 0 0 0 0 0 GPRESSURE: 104120 0 0 0 0 0 0 0 0 0 PRESSAVG: 104120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104120 CPU: 417.699, 0.00395257/step Wall: 417.699, 0.00395257/step, 0.000307422 hours remaining, 109.558594 MB of memory in use. ENERGY: 104120 514.7499 1570.4499 1929.7714 76.8845 -16.5173 -1086.5468 137.5676 0.0000 2109.9966 5236.3560 233.0550 3126.3593 5264.4423 231.3625 LDB: ============= START OF LOAD BALANCING ============== 420.123 LDB: ============== END OF LOAD BALANCING =============== 420.123 LDB: =============== DONE WITH MIGRATION ================ 420.123 PRESSURE: 104160 0 0 0 0 0 0 0 0 0 GPRESSURE: 104160 0 0 0 0 0 0 0 0 0 PRESSAVG: 104160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104160 CPU: 417.859, 0.00398542/step Wall: 417.859, 0.00398542/step, 0.000265695 hours remaining, 109.558594 MB of memory in use. ENERGY: 104160 553.0677 1583.4139 1951.0728 75.7747 -17.3316 -1128.5283 124.9581 0.0000 2104.6824 5247.1098 232.4680 3142.4274 5271.4265 231.8123 PRESSURE: 104200 0 0 0 0 0 0 0 0 0 GPRESSURE: 104200 0 0 0 0 0 0 0 0 0 PRESSAVG: 104200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104200 0 0 0 0 0 0 0 0 0 TIMING: 104200 CPU: 418.017, 0.00395887/step Wall: 418.017, 0.00395887/step, 0.000219937 hours remaining, 109.558594 MB of memory in use. ENERGY: 104200 530.6289 1550.3602 1948.8810 88.9302 -17.5637 -1098.0559 120.6451 0.0000 2133.4731 5257.2988 235.6480 3123.8257 5282.4047 234.4469 LDB: ============= START OF LOAD BALANCING ============== 420.52 LDB: ============== END OF LOAD BALANCING =============== 420.52 LDB: =============== DONE WITH MIGRATION ================ 420.52 PRESSURE: 104240 0 0 0 0 0 0 0 0 0 GPRESSURE: 104240 0 0 0 0 0 0 0 0 0 PRESSAVG: 104240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104240 0 0 0 0 0 0 0 0 0 TIMING: 104240 CPU: 418.175, 0.00395998/step Wall: 418.175, 0.00395998/step, 0.000175999 hours remaining, 109.558594 MB of memory in use. ENERGY: 104240 564.3300 1546.0213 1968.3719 87.3527 -17.2983 -1092.8883 127.3972 0.0000 2066.3764 5249.6629 228.2370 3183.2865 5275.2649 233.3249 PRESSURE: 104280 0 0 0 0 0 0 0 0 0 GPRESSURE: 104280 0 0 0 0 0 0 0 0 0 PRESSAVG: 104280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104280 0 0 0 0 0 0 0 0 0 TIMING: 104280 CPU: 418.333, 0.00395185/step Wall: 418.333, 0.00395185/step, 0.000131728 hours remaining, 109.558594 MB of memory in use. ENERGY: 104280 546.0392 1555.4050 1970.7588 85.5286 -15.9562 -1120.0199 140.3405 0.0000 2080.8199 5242.9159 229.8324 3162.0960 5267.6636 231.3629 PRESSURE: 104320 0 0 0 0 0 0 0 0 0 GPRESSURE: 104320 0 0 0 0 0 0 0 0 0 PRESSAVG: 104320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104320 0 0 0 0 0 0 0 0 0 TIMING: 104320 CPU: 418.492, 0.00395765/step Wall: 418.492, 0.00395765/step, 8.79477e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 104320 522.9039 1526.7191 1965.2222 77.2200 -16.2444 -1077.8433 151.5599 0.0000 2101.8566 5251.3940 232.1559 3149.5374 5278.0820 230.9899 PRESSURE: 104360 0 0 0 0 0 0 0 0 0 GPRESSURE: 104360 0 0 0 0 0 0 0 0 0 PRESSAVG: 104360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104360 0 0 0 0 0 0 0 0 0 TIMING: 104360 CPU: 418.65, 0.00395305/step Wall: 418.65, 0.00395305/step, 4.39228e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 104360 537.8627 1533.8625 1969.9736 86.4622 -17.0451 -1104.1975 144.0548 0.0000 2078.4777 5229.4509 229.5737 3150.9731 5256.6415 231.1338 PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 PRESSAVG: 104400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104400 0 0 0 0 0 0 0 0 0 TIMING: 104400 CPU: 418.809, 0.00396808/step Wall: 418.809, 0.00396808/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104400 518.3194 1556.0023 1959.8672 82.5130 -17.6988 -1106.6700 130.8976 0.0000 2120.8585 5244.0892 234.2547 3123.2307 5270.5764 231.7125 TCL: Setting parameter langevintemp to 233 TCL: Running for 600 steps PRESSURE: 104400 0 0 0 0 0 0 0 0 0 GPRESSURE: 104400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104400 518.3194 1556.0023 1959.8672 82.5130 -17.6988 -1106.6700 130.8976 0.0000 2120.8250 5244.0557 234.2510 3123.2307 5270.5416 234.2510 PRESSURE: 104440 0 0 0 0 0 0 0 0 0 GPRESSURE: 104440 0 0 0 0 0 0 0 0 0 PRESSAVG: 104440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104440 CPU: 418.972, 0.00394805/step Wall: 418.972, 0.00394805/step, 0.000614141 hours remaining, 109.558594 MB of memory in use. ENERGY: 104440 544.0878 1536.1053 1964.7940 88.4100 -16.5958 -1106.3862 135.0512 0.0000 2104.2514 5249.7177 232.4204 3145.4664 5275.7525 231.4551 PRESSURE: 104480 0 0 0 0 0 0 0 0 0 GPRESSURE: 104480 0 0 0 0 0 0 0 0 0 PRESSAVG: 104480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104480 CPU: 419.13, 0.00395657/step Wall: 419.13, 0.00395657/step, 0.000571505 hours remaining, 109.558594 MB of memory in use. ENERGY: 104480 525.5844 1548.4306 1971.6752 81.0921 -16.0710 -1098.9779 126.1337 0.0000 2114.8942 5252.7611 233.5960 3137.8670 5278.1512 232.6227 PRESSURE: 104520 0 0 0 0 0 0 0 0 0 GPRESSURE: 104520 0 0 0 0 0 0 0 0 0 PRESSAVG: 104520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104520 CPU: 419.289, 0.00395368/step Wall: 419.289, 0.00395368/step, 0.000527157 hours remaining, 109.558594 MB of memory in use. ENERGY: 104520 511.2209 1564.8522 1958.4947 79.4594 -16.1501 -1116.5628 128.7025 0.0000 2147.0174 5257.0342 237.1441 3110.0168 5283.8706 233.0125 PRESSURE: 104560 0 0 0 0 0 0 0 0 0 GPRESSURE: 104560 0 0 0 0 0 0 0 0 0 PRESSAVG: 104560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104560 CPU: 419.447, 0.0039515/step Wall: 419.447, 0.0039515/step, 0.000482961 hours remaining, 109.558594 MB of memory in use. ENERGY: 104560 548.8317 1592.9297 1953.7589 82.5860 -16.0014 -1112.1394 133.0986 0.0000 2072.0227 5255.0869 228.8607 3183.0643 5277.8640 232.5903 PRESSURE: 104600 0 0 0 0 0 0 0 0 0 GPRESSURE: 104600 0 0 0 0 0 0 0 0 0 PRESSAVG: 104600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104600 CPU: 419.605, 0.00395213/step Wall: 419.605, 0.00395213/step, 0.000439125 hours remaining, 109.558594 MB of memory in use. ENERGY: 104600 508.5400 1577.5631 1954.0313 84.8367 -16.5054 -1101.7306 138.2246 0.0000 2110.3130 5255.2727 233.0899 3144.9597 5279.8261 233.6828 PRESSURE: 104640 0 0 0 0 0 0 0 0 0 GPRESSURE: 104640 0 0 0 0 0 0 0 0 0 PRESSAVG: 104640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104640 CPU: 419.763, 0.00394912/step Wall: 419.763, 0.00394912/step, 0.000394912 hours remaining, 109.558594 MB of memory in use. ENERGY: 104640 537.6629 1559.5025 1950.0846 83.2591 -15.8520 -1115.8524 136.7809 0.0000 2108.8615 5244.4472 232.9296 3135.5857 5267.4354 233.6093 PRESSURE: 104680 0 0 0 0 0 0 0 0 0 GPRESSURE: 104680 0 0 0 0 0 0 0 0 0 PRESSAVG: 104680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104680 CPU: 419.922, 0.00398462/step Wall: 419.922, 0.00398462/step, 0.000354189 hours remaining, 109.558594 MB of memory in use. ENERGY: 104680 525.1509 1587.3450 1941.6273 85.6992 -15.8923 -1105.3760 134.0068 0.0000 2074.2694 5226.8301 229.1088 3152.5608 5251.9931 232.1200 PRESSURE: 104720 0 0 0 0 0 0 0 0 0 GPRESSURE: 104720 0 0 0 0 0 0 0 0 0 PRESSAVG: 104720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104720 CPU: 420.08, 0.00394703/step Wall: 420.08, 0.00394703/step, 0.000306991 hours remaining, 109.558594 MB of memory in use. ENERGY: 104720 548.1401 1558.3865 1944.9312 81.7820 -15.5064 -1101.8540 144.1900 0.0000 2057.1217 5217.1911 227.2148 3160.0694 5240.3661 230.0439 PRESSURE: 104760 0 0 0 0 0 0 0 0 0 GPRESSURE: 104760 0 0 0 0 0 0 0 0 0 PRESSAVG: 104760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 104760 CPU: 420.238, 0.00394788/step Wall: 420.238, 0.00394788/step, 0.000263192 hours remaining, 109.558594 MB of memory in use. ENERGY: 104760 544.3927 1525.4971 1952.8117 82.6329 -15.7375 -1115.8336 146.2409 0.0000 2087.0771 5207.0814 230.5235 3120.0043 5232.3822 231.2487 PRESSURE: 104800 0 0 0 0 0 0 0 0 0 GPRESSURE: 104800 0 0 0 0 0 0 0 0 0 PRESSAVG: 104800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104800 0 0 0 0 0 0 0 0 0 TIMING: 104800 CPU: 420.396, 0.00395025/step Wall: 420.396, 0.00395025/step, 0.000219458 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 104800 538.9959 1513.1482 1967.5916 83.2863 -15.9839 -1114.5339 143.5548 0.0000 2105.7598 5221.8188 232.5870 3116.0590 5247.8296 230.8459 PRESSURE: 104840 0 0 0 0 0 0 0 0 0 GPRESSURE: 104840 0 0 0 0 0 0 0 0 0 PRESSAVG: 104840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104840 0 0 0 0 0 0 0 0 0 TIMING: 104840 CPU: 420.554, 0.00395582/step Wall: 420.554, 0.00395582/step, 0.000175814 hours remaining, 109.558594 MB of memory in use. ENERGY: 104840 531.6039 1573.6088 1953.4725 82.4417 -16.3272 -1114.2225 127.9562 0.0000 2106.7345 5245.2680 232.6947 3138.5335 5269.5221 232.1933 PRESSURE: 104880 0 0 0 0 0 0 0 0 0 GPRESSURE: 104880 0 0 0 0 0 0 0 0 0 PRESSAVG: 104880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104880 0 0 0 0 0 0 0 0 0 TIMING: 104880 CPU: 420.712, 0.00395038/step Wall: 420.712, 0.00395038/step, 0.000131679 hours remaining, 109.558594 MB of memory in use. ENERGY: 104880 543.8339 1523.8840 1954.5885 80.7194 -16.0735 -1096.2434 117.2676 0.0000 2138.7786 5246.7551 236.2341 3107.9766 5272.4677 232.5053 PRESSURE: 104920 0 0 0 0 0 0 0 0 0 GPRESSURE: 104920 0 0 0 0 0 0 0 0 0 PRESSAVG: 104920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104920 0 0 0 0 0 0 0 0 0 TIMING: 104920 CPU: 420.871, 0.0039798/step Wall: 420.871, 0.0039798/step, 8.844e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 104920 556.1942 1563.3262 1967.2444 88.4327 -15.7557 -1120.1372 125.2458 0.0000 2064.3510 5228.9014 228.0133 3164.5504 5251.1376 231.7287 PRESSURE: 104960 0 0 0 0 0 0 0 0 0 GPRESSURE: 104960 0 0 0 0 0 0 0 0 0 PRESSAVG: 104960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 104960 0 0 0 0 0 0 0 0 0 TIMING: 104960 CPU: 421.029, 0.00394997/step Wall: 421.029, 0.00394997/step, 4.38886e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 104960 552.9088 1550.1330 1943.8265 78.3564 -16.5649 -1101.3796 129.4242 0.0000 2111.9275 5248.6320 233.2683 3136.7045 5274.1456 231.4473 PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 PRESSAVG: 105000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105000 0 0 0 0 0 0 0 0 0 TIMING: 105000 CPU: 421.187, 0.00394537/step Wall: 421.187, 0.00394537/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 105000 527.6037 1584.9093 1937.5640 81.7886 -15.4249 -1133.3640 140.6905 0.0000 2127.8860 5251.6532 235.0309 3123.7672 5276.5342 232.4529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 234 TCL: Running for 600 steps PRESSURE: 105000 0 0 0 0 0 0 0 0 0 GPRESSURE: 105000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 105000 527.6037 1584.9093 1937.5640 81.7886 -15.4249 -1133.3640 140.6905 0.0000 2127.8546 5251.6218 235.0275 3123.7672 5277.4524 235.0275 PRESSURE: 105040 0 0 0 0 0 0 0 0 0 GPRESSURE: 105040 0 0 0 0 0 0 0 0 0 PRESSAVG: 105040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105040 CPU: 421.387, 0.00395347/step Wall: 421.387, 0.00395344/step, 0.00061498 hours remaining, 109.558594 MB of memory in use. ENERGY: 105040 551.3623 1582.7118 1930.7287 74.9174 -16.9292 -1119.4143 145.8348 0.0000 2102.8739 5252.0853 232.2683 3149.2114 5276.9993 233.4916 PRESSURE: 105080 0 0 0 0 0 0 0 0 0 GPRESSURE: 105080 0 0 0 0 0 0 0 0 0 PRESSAVG: 105080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105080 CPU: 421.545, 0.00395437/step Wall: 421.545, 0.0039544/step, 0.000571192 hours remaining, 109.558594 MB of memory in use. ENERGY: 105080 554.2109 1579.7933 1938.1484 84.6382 -15.9402 -1107.4365 137.6026 0.0000 2093.5443 5264.5610 231.2378 3171.0167 5289.6675 233.3873 PRESSURE: 105120 0 0 0 0 0 0 0 0 0 GPRESSURE: 105120 0 0 0 0 0 0 0 0 0 PRESSAVG: 105120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105120 CPU: 421.703, 0.00395042/step Wall: 421.703, 0.00395042/step, 0.000526723 hours remaining, 109.558594 MB of memory in use. ENERGY: 105120 522.2646 1583.3405 1946.0759 80.8420 -14.8339 -1093.7103 130.1488 0.0000 2105.9472 5260.0749 232.6077 3154.1277 5284.0819 233.5612 PRESSURE: 105160 0 0 0 0 0 0 0 0 0 GPRESSURE: 105160 0 0 0 0 0 0 0 0 0 PRESSAVG: 105160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105160 CPU: 421.863, 0.00398623/step Wall: 421.863, 0.00398623/step, 0.000487206 hours remaining, 109.558594 MB of memory in use. ENERGY: 105160 540.6718 1615.6458 1943.5213 83.7522 -16.1956 -1121.3155 129.2068 0.0000 2091.1861 5266.4730 230.9773 3175.2868 5291.8097 233.6654 PRESSURE: 105200 0 0 0 0 0 0 0 0 0 GPRESSURE: 105200 0 0 0 0 0 0 0 0 0 PRESSAVG: 105200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105200 CPU: 422.021, 0.00395042/step Wall: 422.021, 0.00395042/step, 0.000438936 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105200 550.3230 1575.2230 1958.6995 82.6716 -16.7919 -1118.1413 130.6181 0.0000 2094.7314 5257.3333 231.3689 3162.6019 5282.7511 233.8219 PRESSURE: 105240 0 0 0 0 0 0 0 0 0 GPRESSURE: 105240 0 0 0 0 0 0 0 0 0 PRESSAVG: 105240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105240 CPU: 422.179, 0.00395172/step Wall: 422.179, 0.00395172/step, 0.000395172 hours remaining, 109.558594 MB of memory in use. ENERGY: 105240 528.3142 1594.0450 1955.4066 91.7683 -16.1901 -1116.1282 129.5448 0.0000 2097.3013 5264.0619 231.6528 3166.7605 5288.0413 233.5568 PRESSURE: 105280 0 0 0 0 0 0 0 0 0 GPRESSURE: 105280 0 0 0 0 0 0 0 0 0 PRESSAVG: 105280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105280 CPU: 422.337, 0.00395043/step Wall: 422.337, 0.00395043/step, 0.000351149 hours remaining, 109.558594 MB of memory in use. ENERGY: 105280 519.7593 1574.6614 1957.0887 87.9895 -15.5392 -1095.2943 136.4715 0.0000 2114.1354 5279.2722 233.5121 3165.1367 5303.5928 234.2242 PRESSURE: 105320 0 0 0 0 0 0 0 0 0 GPRESSURE: 105320 0 0 0 0 0 0 0 0 0 PRESSAVG: 105320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105320 CPU: 422.495, 0.00395423/step Wall: 422.495, 0.00395423/step, 0.000307551 hours remaining, 109.558594 MB of memory in use. ENERGY: 105320 526.4990 1597.2565 1957.9404 89.9384 -16.0565 -1096.4924 131.0597 0.0000 2098.8970 5289.0422 231.8290 3190.1451 5310.8848 234.5033 PRESSURE: 105360 0 0 0 0 0 0 0 0 0 GPRESSURE: 105360 0 0 0 0 0 0 0 0 0 PRESSAVG: 105360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105360 CPU: 422.653, 0.00395357/step Wall: 422.653, 0.00395357/step, 0.000263571 hours remaining, 109.558594 MB of memory in use. ENERGY: 105360 533.9518 1561.8006 1969.9101 92.0677 -16.4916 -1088.9844 137.8383 0.0000 2109.6535 5299.7459 233.0171 3190.0924 5325.0874 234.0790 PRESSURE: 105400 0 0 0 0 0 0 0 0 0 GPRESSURE: 105400 0 0 0 0 0 0 0 0 0 PRESSAVG: 105400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105400 0 0 0 0 0 0 0 0 0 TIMING: 105400 CPU: 422.812, 0.0039851/step Wall: 422.812, 0.0039851/step, 0.000221394 hours remaining, 109.558594 MB of memory in use. ENERGY: 105400 525.7899 1613.5831 1948.1692 88.8044 -15.8965 -1120.1920 142.6436 0.0000 2122.0219 5304.9236 234.3832 3182.9016 5329.5191 235.3758 PRESSURE: 105440 0 0 0 0 0 0 0 0 0 GPRESSURE: 105440 0 0 0 0 0 0 0 0 0 PRESSAVG: 105440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105440 0 0 0 0 0 0 0 0 0 TIMING: 105440 CPU: 422.97, 0.0039477/step Wall: 422.97, 0.0039477/step, 0.000175453 hours remaining, 109.558594 MB of memory in use. ENERGY: 105440 530.1034 1545.6938 1977.2251 91.2935 -16.9692 -1117.8309 141.3226 0.0000 2156.4451 5307.2835 238.1854 3150.8383 5333.3404 235.8475 PRESSURE: 105480 0 0 0 0 0 0 0 0 0 GPRESSURE: 105480 0 0 0 0 0 0 0 0 0 PRESSAVG: 105480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105480 0 0 0 0 0 0 0 0 0 TIMING: 105480 CPU: 423.128, 0.00395068/step Wall: 423.128, 0.00395068/step, 0.000131689 hours remaining, 109.558594 MB of memory in use. ENERGY: 105480 526.2550 1572.8008 1958.8059 80.5971 -16.2150 -1107.3844 140.9896 0.0000 2162.2789 5318.1280 238.8297 3155.8490 5344.0151 234.4443 PRESSURE: 105520 0 0 0 0 0 0 0 0 0 GPRESSURE: 105520 0 0 0 0 0 0 0 0 0 PRESSAVG: 105520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105520 0 0 0 0 0 0 0 0 0 TIMING: 105520 CPU: 423.287, 0.0039725/step Wall: 423.287, 0.0039725/step, 8.82778e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 105520 521.1994 1583.5355 1968.8094 87.2825 -17.2760 -1098.8900 135.8925 0.0000 2133.4819 5314.0352 235.6490 3180.5533 5341.1102 235.4207 PRESSURE: 105560 0 0 0 0 0 0 0 0 0 GPRESSURE: 105560 0 0 0 0 0 0 0 0 0 PRESSAVG: 105560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105560 0 0 0 0 0 0 0 0 0 TIMING: 105560 CPU: 423.445, 0.0039539/step Wall: 423.445, 0.0039539/step, 4.39322e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 105560 525.3123 1600.4231 1933.2011 86.8580 -16.5097 -1105.8826 136.7416 0.0000 2154.6483 5314.7921 237.9869 3160.1438 5341.2990 234.5744 PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 PRESSAVG: 105600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105600 0 0 0 0 0 0 0 0 0 TIMING: 105600 CPU: 423.603, 0.0039485/step Wall: 423.603, 0.0039485/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105600 530.1480 1586.9095 1970.7493 94.3093 -16.2584 -1129.9532 144.1545 0.0000 2137.7497 5317.8088 236.1204 3180.0591 5343.3005 235.7903 TCL: Setting parameter langevintemp to 235 TCL: Running for 600 steps PRESSURE: 105600 0 0 0 0 0 0 0 0 0 GPRESSURE: 105600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 105600 530.1480 1586.9095 1970.7493 94.3093 -16.2584 -1129.9532 144.1545 0.0000 2137.7190 5317.7780 236.1170 3180.0591 5343.8773 236.1170 PRESSURE: 105640 0 0 0 0 0 0 0 0 0 GPRESSURE: 105640 0 0 0 0 0 0 0 0 0 PRESSAVG: 105640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105640 CPU: 423.767, 0.00395355/step Wall: 423.767, 0.00395355/step, 0.000614997 hours remaining, 109.558594 MB of memory in use. ENERGY: 105640 538.0351 1603.9548 1949.2249 83.4665 -16.6607 -1130.7407 137.0164 0.0000 2166.0309 5330.3272 239.2442 3164.2963 5356.4069 237.3111 PRESSURE: 105680 0 0 0 0 0 0 0 0 0 GPRESSURE: 105680 0 0 0 0 0 0 0 0 0 PRESSAVG: 105680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105680 CPU: 423.927, 0.00398163/step Wall: 423.926, 0.00398163/step, 0.000575124 hours remaining, 109.558594 MB of memory in use. ENERGY: 105680 539.8457 1576.5914 1934.6543 88.3459 -17.0138 -1098.4838 132.5606 0.0000 2190.7696 5347.2698 241.9766 3156.5003 5374.1474 238.9502 PRESSURE: 105720 0 0 0 0 0 0 0 0 0 GPRESSURE: 105720 0 0 0 0 0 0 0 0 0 PRESSAVG: 105720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105720 CPU: 424.084, 0.0039499/step Wall: 424.084, 0.0039499/step, 0.000526653 hours remaining, 109.558594 MB of memory in use. ENERGY: 105720 549.1237 1570.6412 1948.4864 86.4510 -16.2900 -1093.8896 137.2425 0.0000 2161.6493 5343.4145 238.7602 3181.7652 5369.7363 237.3019 PRESSURE: 105760 0 0 0 0 0 0 0 0 0 GPRESSURE: 105760 0 0 0 0 0 0 0 0 0 PRESSAVG: 105760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105760 CPU: 424.242, 0.0039493/step Wall: 424.242, 0.0039493/step, 0.000482693 hours remaining, 109.558594 MB of memory in use. ENERGY: 105760 533.2670 1593.9292 1951.5480 78.7083 -15.7270 -1099.5618 138.8812 0.0000 2150.6388 5331.6837 237.5440 3181.0449 5359.7803 237.6757 PRESSURE: 105800 0 0 0 0 0 0 0 0 0 GPRESSURE: 105800 0 0 0 0 0 0 0 0 0 PRESSAVG: 105800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105800 CPU: 424.4, 0.00394755/step Wall: 424.4, 0.00394755/step, 0.000438617 hours remaining, 109.558594 MB of memory in use. ENERGY: 105800 549.7532 1570.5506 1978.1685 86.6282 -15.4921 -1099.2350 137.3349 0.0000 2138.6111 5346.3194 236.2156 3207.7083 5371.5677 237.3771 PRESSURE: 105840 0 0 0 0 0 0 0 0 0 GPRESSURE: 105840 0 0 0 0 0 0 0 0 0 PRESSAVG: 105840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105840 CPU: 424.559, 0.00395823/step Wall: 424.559, 0.00395823/step, 0.000395823 hours remaining, 109.558594 MB of memory in use. ENERGY: 105840 556.6387 1554.2759 1958.2596 82.7832 -14.7346 -1108.4615 144.8980 0.0000 2157.3112 5330.9706 238.2810 3173.6594 5358.7562 236.7836 PRESSURE: 105880 0 0 0 0 0 0 0 0 0 GPRESSURE: 105880 0 0 0 0 0 0 0 0 0 PRESSAVG: 105880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105880 CPU: 424.717, 0.0039502/step Wall: 424.717, 0.0039502/step, 0.000351129 hours remaining, 109.558594 MB of memory in use. ENERGY: 105880 529.1277 1599.2549 1957.3413 88.8862 -15.0504 -1100.1111 134.9985 0.0000 2121.0246 5315.4718 234.2731 3194.4471 5340.4815 235.8741 PRESSURE: 105920 0 0 0 0 0 0 0 0 0 GPRESSURE: 105920 0 0 0 0 0 0 0 0 0 PRESSAVG: 105920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105920 CPU: 424.876, 0.00398313/step Wall: 424.876, 0.00398313/step, 0.000309799 hours remaining, 109.558594 MB of memory in use. ENERGY: 105920 532.0608 1599.3355 1960.7435 80.5425 -14.4586 -1103.4312 129.0373 0.0000 2162.2705 5346.1002 238.8288 3183.8298 5371.4168 236.3735 PRESSURE: 105960 0 0 0 0 0 0 0 0 0 GPRESSURE: 105960 0 0 0 0 0 0 0 0 0 PRESSAVG: 105960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 105960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 105960 CPU: 425.034, 0.00394937/step Wall: 425.034, 0.00394937/step, 0.000263292 hours remaining, 109.558594 MB of memory in use. ENERGY: 105960 536.9655 1587.0136 1939.4963 81.8648 -16.8466 -1080.9509 133.9192 0.0000 2173.8844 5355.3461 240.1116 3181.4617 5380.4512 237.8660 PRESSURE: 106000 0 0 0 0 0 0 0 0 0 GPRESSURE: 106000 0 0 0 0 0 0 0 0 0 PRESSAVG: 106000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106000 0 0 0 0 0 0 0 0 0 TIMING: 106000 CPU: 425.192, 0.00395122/step Wall: 425.192, 0.00395122/step, 0.000219512 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106000 538.2629 1600.6578 1947.2402 81.7151 -15.8442 -1083.9116 146.5163 0.0000 2141.4487 5356.0851 236.5290 3214.6364 5380.8586 238.1264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 106000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 106000 WRITING COORDINATES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 106000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106040 0 0 0 0 0 0 0 0 0 GPRESSURE: 106040 0 0 0 0 0 0 0 0 0 PRESSAVG: 106040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106040 0 0 0 0 0 0 0 0 0 TIMING: 106040 CPU: 425.39, 0.0049604/step Wall: 425.39, 0.00496038/step, 0.000220461 hours remaining, 109.558594 MB of memory in use. ENERGY: 106040 524.8747 1653.5585 1947.7063 82.1159 -16.0243 -1124.7596 150.7719 0.0000 2161.0274 5379.2709 238.6915 3218.2434 5403.3543 238.9468 PRESSURE: 106080 0 0 0 0 0 0 0 0 0 GPRESSURE: 106080 0 0 0 0 0 0 0 0 0 PRESSAVG: 106080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106080 0 0 0 0 0 0 0 0 0 TIMING: 106080 CPU: 425.549, 0.00395145/step Wall: 425.549, 0.00395145/step, 0.000131715 hours remaining, 109.558594 MB of memory in use. ENERGY: 106080 521.2587 1602.1593 1959.5757 79.9131 -15.6588 -1098.5398 141.2184 0.0000 2177.9937 5367.9203 240.5655 3189.9266 5395.0558 239.7433 PRESSURE: 106120 0 0 0 0 0 0 0 0 0 GPRESSURE: 106120 0 0 0 0 0 0 0 0 0 PRESSAVG: 106120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106120 0 0 0 0 0 0 0 0 0 TIMING: 106120 CPU: 425.707, 0.00395065/step Wall: 425.707, 0.00395067/step, 8.77927e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 106120 555.8405 1600.4594 1970.0501 82.4858 -16.1995 -1115.8108 140.4439 0.0000 2145.5489 5362.8182 236.9818 3217.2693 5387.9168 239.1460 PRESSURE: 106160 0 0 0 0 0 0 0 0 0 GPRESSURE: 106160 0 0 0 0 0 0 0 0 0 PRESSAVG: 106160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106160 0 0 0 0 0 0 0 0 0 TIMING: 106160 CPU: 425.866, 0.00398563/step Wall: 425.866, 0.00398563/step, 4.42847e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 106160 549.8088 1616.2054 1934.9314 88.6120 -15.7762 -1095.0899 134.6389 0.0000 2132.9629 5346.2933 235.5917 3213.3304 5372.3374 237.2485 PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 PRESSAVG: 106200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106200 0 0 0 0 0 0 0 0 0 TIMING: 106200 CPU: 426.024, 0.00394322/step Wall: 426.024, 0.00394322/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 106200 569.4381 1589.9704 1943.2701 100.4654 -16.4769 -1094.4804 124.1244 0.0000 2151.6349 5367.9460 237.6541 3216.3111 5394.3328 239.3111 TCL: Setting parameter langevintemp to 236 TCL: Running for 600 steps PRESSURE: 106200 0 0 0 0 0 0 0 0 0 GPRESSURE: 106200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 106200 569.4381 1589.9704 1943.2701 100.4654 -16.4769 -1094.4804 124.1244 0.0000 2151.6017 5367.9128 237.6504 3216.3111 5394.3918 237.6504 PRESSURE: 106240 0 0 0 0 0 0 0 0 0 GPRESSURE: 106240 0 0 0 0 0 0 0 0 0 PRESSAVG: 106240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106240 CPU: 426.187, 0.00394615/step Wall: 426.187, 0.00394615/step, 0.000613845 hours remaining, 109.558594 MB of memory in use. ENERGY: 106240 556.5784 1624.6562 1942.0943 88.3765 -16.3543 -1106.0796 135.8642 0.0000 2133.8185 5358.9543 235.6862 3225.1358 5383.3812 239.6029 PRESSURE: 106280 0 0 0 0 0 0 0 0 0 GPRESSURE: 106280 0 0 0 0 0 0 0 0 0 PRESSAVG: 106280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106280 CPU: 426.345, 0.00395103/step Wall: 426.345, 0.00395103/step, 0.000570704 hours remaining, 109.558594 MB of memory in use. ENERGY: 106280 544.1575 1550.8427 1959.7690 85.1726 -15.6546 -1075.2366 141.1656 0.0000 2151.6853 5341.9015 237.6596 3190.2162 5370.1728 238.2165 PRESSURE: 106320 0 0 0 0 0 0 0 0 0 GPRESSURE: 106320 0 0 0 0 0 0 0 0 0 PRESSAVG: 106320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106320 CPU: 426.504, 0.00395543/step Wall: 426.504, 0.00395543/step, 0.000527391 hours remaining, 109.558594 MB of memory in use. ENERGY: 106320 546.1011 1589.3722 1957.3820 86.4033 -16.0564 -1109.3800 142.9747 0.0000 2130.2496 5327.0466 235.2920 3196.7969 5353.8871 237.8801 PRESSURE: 106360 0 0 0 0 0 0 0 0 0 GPRESSURE: 106360 0 0 0 0 0 0 0 0 0 PRESSAVG: 106360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106360 CPU: 426.662, 0.00395302/step Wall: 426.662, 0.00395302/step, 0.000483147 hours remaining, 109.558594 MB of memory in use. ENERGY: 106360 535.1801 1589.2793 1930.6388 85.8877 -16.1412 -1099.0318 138.3039 0.0000 2149.8748 5313.9916 237.4597 3164.1168 5339.9071 236.3804 PRESSURE: 106400 0 0 0 0 0 0 0 0 0 GPRESSURE: 106400 0 0 0 0 0 0 0 0 0 PRESSAVG: 106400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106400 CPU: 426.821, 0.00398905/step Wall: 426.821, 0.00398905/step, 0.000443228 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106400 582.2726 1558.3761 1944.3166 87.1709 -14.7961 -1127.0698 137.5011 0.0000 2165.6454 5333.4166 239.2016 3167.7713 5355.6023 237.3072 PRESSURE: 106440 0 0 0 0 0 0 0 0 0 GPRESSURE: 106440 0 0 0 0 0 0 0 0 0 PRESSAVG: 106440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106440 CPU: 426.979, 0.0039483/step Wall: 426.979, 0.0039483/step, 0.00039483 hours remaining, 109.558594 MB of memory in use. ENERGY: 106440 550.3945 1584.5677 1965.4868 84.8322 -16.2242 -1121.9540 138.6342 0.0000 2150.9172 5336.6546 237.5748 3185.7374 5363.4161 236.2970 PRESSURE: 106480 0 0 0 0 0 0 0 0 0 GPRESSURE: 106480 0 0 0 0 0 0 0 0 0 PRESSAVG: 106480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106480 CPU: 427.137, 0.00394878/step Wall: 427.137, 0.00394878/step, 0.000351002 hours remaining, 109.558594 MB of memory in use. ENERGY: 106480 586.7318 1567.5348 1942.8956 97.3700 -15.5268 -1109.1625 141.3785 0.0000 2126.2867 5337.5081 234.8543 3211.2214 5362.2285 237.9195 PRESSURE: 106520 0 0 0 0 0 0 0 0 0 GPRESSURE: 106520 0 0 0 0 0 0 0 0 0 PRESSAVG: 106520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106520 CPU: 427.295, 0.00394755/step Wall: 427.295, 0.00394755/step, 0.000307032 hours remaining, 109.558594 MB of memory in use. ENERGY: 106520 552.7398 1578.8788 1941.7887 89.7685 -15.0140 -1104.3152 140.7197 0.0000 2125.1563 5309.7227 234.7294 3184.5664 5336.3183 235.8793 PRESSURE: 106560 0 0 0 0 0 0 0 0 0 GPRESSURE: 106560 0 0 0 0 0 0 0 0 0 PRESSAVG: 106560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106560 CPU: 427.453, 0.00395218/step Wall: 427.453, 0.00395218/step, 0.000263478 hours remaining, 109.558594 MB of memory in use. ENERGY: 106560 562.5616 1577.7843 1958.6828 83.9037 -15.5413 -1125.1286 136.7524 0.0000 2144.7345 5323.7494 236.8919 3179.0149 5351.5469 235.5205 PRESSURE: 106600 0 0 0 0 0 0 0 0 0 GPRESSURE: 106600 0 0 0 0 0 0 0 0 0 PRESSAVG: 106600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106600 0 0 0 0 0 0 0 0 0 TIMING: 106600 CPU: 427.611, 0.00395008/step Wall: 427.611, 0.00395008/step, 0.000219449 hours remaining, 109.558594 MB of memory in use. ENERGY: 106600 561.4264 1609.1002 1919.8637 87.4825 -15.9340 -1138.3742 132.7848 0.0000 2164.5799 5320.9293 239.0839 3156.3494 5346.4583 236.9821 PRESSURE: 106640 0 0 0 0 0 0 0 0 0 GPRESSURE: 106640 0 0 0 0 0 0 0 0 0 PRESSAVG: 106640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106640 0 0 0 0 0 0 0 0 0 TIMING: 106640 CPU: 427.769, 0.00395232/step Wall: 427.769, 0.00395232/step, 0.000175659 hours remaining, 109.558594 MB of memory in use. ENERGY: 106640 548.6495 1600.3014 1955.3316 87.7377 -15.9508 -1082.4175 136.0840 0.0000 2106.6055 5336.3414 232.6804 3229.7359 5360.6785 237.2990 PRESSURE: 106680 0 0 0 0 0 0 0 0 0 GPRESSURE: 106680 0 0 0 0 0 0 0 0 0 PRESSAVG: 106680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106680 0 0 0 0 0 0 0 0 0 TIMING: 106680 CPU: 427.929, 0.00399245/step Wall: 427.929, 0.00399245/step, 0.000133082 hours remaining, 109.558594 MB of memory in use. ENERGY: 106680 531.1781 1586.7439 1955.8209 92.0635 -15.8153 -1119.8328 143.6442 0.0000 2181.2763 5355.0788 240.9280 3173.8025 5383.0677 237.6605 PRESSURE: 106720 0 0 0 0 0 0 0 0 0 GPRESSURE: 106720 0 0 0 0 0 0 0 0 0 PRESSAVG: 106720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106720 0 0 0 0 0 0 0 0 0 TIMING: 106720 CPU: 428.087, 0.00394817/step Wall: 428.087, 0.00394817/step, 8.77371e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 106720 567.2204 1569.6519 1952.5506 88.4915 -15.1768 -1094.4618 142.0273 0.0000 2166.3356 5376.6387 239.2778 3210.3031 5403.1735 239.2275 PRESSURE: 106760 0 0 0 0 0 0 0 0 0 GPRESSURE: 106760 0 0 0 0 0 0 0 0 0 PRESSAVG: 106760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106760 0 0 0 0 0 0 0 0 0 TIMING: 106760 CPU: 428.245, 0.00395118/step Wall: 428.245, 0.00395118/step, 4.3902e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 106760 561.6335 1601.3612 1949.8838 83.8355 -15.5973 -1111.5911 134.6928 0.0000 2184.9746 5389.1931 241.3365 3204.2185 5415.5694 239.0784 PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 PRESSAVG: 106800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106800 0 0 0 0 0 0 0 0 0 TIMING: 106800 CPU: 428.403, 0.00394557/step Wall: 428.403, 0.00394557/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106800 538.4597 1594.1123 1935.4176 83.6039 -15.8621 -1105.9292 143.8360 0.0000 2182.9315 5356.5697 241.1109 3173.6382 5385.5367 239.6585 TCL: Setting parameter langevintemp to 237 TCL: Running for 600 steps PRESSURE: 106800 0 0 0 0 0 0 0 0 0 GPRESSURE: 106800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 106800 538.4597 1594.1123 1935.4176 83.6039 -15.8621 -1105.9292 143.8360 0.0000 2182.8996 5356.5377 241.1073 3173.6382 5385.8020 241.1073 PRESSURE: 106840 0 0 0 0 0 0 0 0 0 GPRESSURE: 106840 0 0 0 0 0 0 0 0 0 PRESSAVG: 106840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106840 CPU: 428.566, 0.00395428/step Wall: 428.566, 0.00395428/step, 0.00061511 hours remaining, 109.558594 MB of memory in use. ENERGY: 106840 561.1815 1599.3640 1931.3886 90.6013 -15.5976 -1117.3725 139.7129 0.0000 2173.7475 5363.0256 240.0965 3189.2781 5389.7414 237.8472 PRESSURE: 106880 0 0 0 0 0 0 0 0 0 GPRESSURE: 106880 0 0 0 0 0 0 0 0 0 PRESSAVG: 106880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106880 CPU: 428.725, 0.00395032/step Wall: 428.725, 0.00395032/step, 0.000570602 hours remaining, 109.558594 MB of memory in use. ENERGY: 106880 564.7689 1617.6956 1952.0900 91.7793 -15.7460 -1116.5654 142.3568 0.0000 2112.1998 5348.5789 233.2984 3236.3791 5374.0282 238.3815 PRESSURE: 106920 0 0 0 0 0 0 0 0 0 GPRESSURE: 106920 0 0 0 0 0 0 0 0 0 PRESSAVG: 106920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106920 CPU: 428.884, 0.0039869/step Wall: 428.884, 0.0039869/step, 0.000531587 hours remaining, 109.558594 MB of memory in use. ENERGY: 106920 534.1316 1631.7540 1922.2554 84.8871 -16.2182 -1108.1059 145.8589 0.0000 2152.8697 5347.4326 237.7905 3194.5629 5374.0240 236.8760 PRESSURE: 106960 0 0 0 0 0 0 0 0 0 GPRESSURE: 106960 0 0 0 0 0 0 0 0 0 PRESSAVG: 106960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 106960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 106960 CPU: 429.042, 0.00394742/step Wall: 429.042, 0.00394742/step, 0.000482463 hours remaining, 109.558594 MB of memory in use. ENERGY: 106960 543.8036 1594.1726 1939.2988 90.6178 -16.3152 -1086.1377 142.3986 0.0000 2138.2653 5346.1037 236.1774 3207.8384 5373.0971 237.6284 PRESSURE: 107000 0 0 0 0 0 0 0 0 0 GPRESSURE: 107000 0 0 0 0 0 0 0 0 0 PRESSAVG: 107000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107000 CPU: 429.2, 0.00395222/step Wall: 429.2, 0.00395222/step, 0.000439136 hours remaining, 109.558594 MB of memory in use. ENERGY: 107000 550.5311 1617.5231 1940.6507 85.3895 -15.7409 -1124.1797 134.3845 0.0000 2159.6738 5348.2320 238.5420 3188.5583 5374.1506 238.0748 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 107000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 107000 WRITING COORDINATES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 107000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 107040 0 0 0 0 0 0 0 0 0 GPRESSURE: 107040 0 0 0 0 0 0 0 0 0 PRESSAVG: 107040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107040 CPU: 429.4, 0.00500285/step Wall: 429.4, 0.00500285/step, 0.000500285 hours remaining, 109.558594 MB of memory in use. ENERGY: 107040 546.9446 1578.7597 1940.8798 91.0412 -16.3751 -1107.9805 113.5936 0.0000 2197.0164 5343.8798 242.6666 3146.8634 5370.9840 239.2569 PRESSURE: 107080 0 0 0 0 0 0 0 0 0 GPRESSURE: 107080 0 0 0 0 0 0 0 0 0 PRESSAVG: 107080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107080 CPU: 429.558, 0.00394998/step Wall: 429.558, 0.00394998/step, 0.000351109 hours remaining, 109.558594 MB of memory in use. ENERGY: 107080 555.5555 1585.5104 1939.8037 79.9662 -16.4447 -1077.9126 127.1695 0.0000 2143.7159 5337.3638 236.7794 3193.6480 5364.4151 238.8489 PRESSURE: 107120 0 0 0 0 0 0 0 0 0 GPRESSURE: 107120 0 0 0 0 0 0 0 0 0 PRESSAVG: 107120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107120 CPU: 429.716, 0.00395275/step Wall: 429.716, 0.00395275/step, 0.000307436 hours remaining, 109.558594 MB of memory in use. ENERGY: 107120 544.0904 1599.3128 1942.4748 85.1073 -17.3109 -1089.7432 136.0828 0.0000 2139.4684 5339.4825 236.3102 3200.0141 5365.5505 237.9621 PRESSURE: 107160 0 0 0 0 0 0 0 0 0 GPRESSURE: 107160 0 0 0 0 0 0 0 0 0 PRESSAVG: 107160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107160 CPU: 429.876, 0.00398985/step Wall: 429.876, 0.00398985/step, 0.00026599 hours remaining, 109.558594 MB of memory in use. ENERGY: 107160 546.7805 1581.9525 1973.4341 94.7449 -15.5043 -1089.7525 138.5632 0.0000 2124.3623 5354.5808 234.6417 3230.2185 5381.1149 237.3942 PRESSURE: 107200 0 0 0 0 0 0 0 0 0 GPRESSURE: 107200 0 0 0 0 0 0 0 0 0 PRESSAVG: 107200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107200 0 0 0 0 0 0 0 0 0 TIMING: 107200 CPU: 430.034, 0.0039479/step Wall: 430.034, 0.0039479/step, 0.000219328 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107200 564.9889 1594.6912 1978.7233 93.8631 -15.8375 -1139.3190 134.9246 0.0000 2138.9411 5350.9758 236.2520 3212.0347 5378.2516 237.1395 PRESSURE: 107240 0 0 0 0 0 0 0 0 0 GPRESSURE: 107240 0 0 0 0 0 0 0 0 0 PRESSAVG: 107240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107240 0 0 0 0 0 0 0 0 0 TIMING: 107240 CPU: 430.192, 0.0039493/step Wall: 430.192, 0.0039493/step, 0.000175525 hours remaining, 109.558594 MB of memory in use. ENERGY: 107240 533.4658 1638.3279 1952.2379 87.1113 -16.5797 -1098.2562 128.9842 0.0000 2123.7213 5349.0125 234.5709 3225.2912 5374.1957 238.2734 PRESSURE: 107280 0 0 0 0 0 0 0 0 0 GPRESSURE: 107280 0 0 0 0 0 0 0 0 0 PRESSAVG: 107280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107280 0 0 0 0 0 0 0 0 0 TIMING: 107280 CPU: 430.35, 0.00394815/step Wall: 430.35, 0.00394815/step, 0.000131605 hours remaining, 109.558594 MB of memory in use. ENERGY: 107280 549.4818 1599.5770 1926.0733 87.0895 -16.3104 -1106.5382 133.6622 0.0000 2153.9747 5327.0099 237.9125 3173.0352 5353.5095 237.2972 PRESSURE: 107320 0 0 0 0 0 0 0 0 0 GPRESSURE: 107320 0 0 0 0 0 0 0 0 0 PRESSAVG: 107320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107320 0 0 0 0 0 0 0 0 0 TIMING: 107320 CPU: 430.508, 0.00395272/step Wall: 430.508, 0.00395272/step, 8.78383e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 107320 571.3256 1605.1034 1940.2240 80.5694 -15.8581 -1096.8268 137.0118 0.0000 2113.8581 5335.4076 233.4815 3221.5494 5361.9331 236.2909 PRESSURE: 107360 0 0 0 0 0 0 0 0 0 GPRESSURE: 107360 0 0 0 0 0 0 0 0 0 PRESSAVG: 107360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107360 0 0 0 0 0 0 0 0 0 TIMING: 107360 CPU: 430.666, 0.0039506/step Wall: 430.666, 0.0039506/step, 4.38956e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 107360 541.2034 1594.3722 1940.1692 88.4725 -16.7648 -1095.1909 137.4630 0.0000 2125.4571 5315.1818 234.7627 3189.7247 5341.5907 235.4130 PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 PRESSAVG: 107400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107400 0 0 0 0 0 0 0 0 0 TIMING: 107400 CPU: 430.825, 0.00397583/step Wall: 430.825, 0.00397583/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 107400 564.1158 1590.2916 1946.3707 85.1334 -16.5382 -1101.7865 123.7244 0.0000 2123.7438 5315.0550 234.5734 3191.3112 5341.3628 236.8131 TCL: Setting parameter langevintemp to 238 TCL: Running for 600 steps PRESSURE: 107400 0 0 0 0 0 0 0 0 0 GPRESSURE: 107400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 107400 564.1158 1590.2916 1946.3707 85.1334 -16.5382 -1101.7865 123.7244 0.0000 2123.7097 5315.0209 234.5696 3191.3112 5340.7447 234.5696 PRESSURE: 107440 0 0 0 0 0 0 0 0 0 GPRESSURE: 107440 0 0 0 0 0 0 0 0 0 PRESSAVG: 107440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107440 CPU: 430.988, 0.00394663/step Wall: 430.988, 0.00394663/step, 0.00061392 hours remaining, 109.558594 MB of memory in use. ENERGY: 107440 519.3742 1580.6923 1959.6907 93.1778 -16.6606 -1098.1705 129.7034 0.0000 2134.7058 5302.5130 235.7842 3167.8072 5330.1234 235.4313 PRESSURE: 107480 0 0 0 0 0 0 0 0 0 GPRESSURE: 107480 0 0 0 0 0 0 0 0 0 PRESSAVG: 107480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107480 CPU: 431.146, 0.00394795/step Wall: 431.146, 0.00394795/step, 0.000570259 hours remaining, 109.558594 MB of memory in use. ENERGY: 107480 547.8506 1595.0343 1936.6419 85.9773 -17.4214 -1106.8052 135.9599 0.0000 2119.3880 5296.6255 234.0923 3177.2375 5320.2980 235.3921 PRESSURE: 107520 0 0 0 0 0 0 0 0 0 GPRESSURE: 107520 0 0 0 0 0 0 0 0 0 PRESSAVG: 107520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107520 CPU: 431.304, 0.0039505/step Wall: 431.304, 0.0039505/step, 0.000526733 hours remaining, 109.558594 MB of memory in use. ENERGY: 107520 538.9985 1611.2216 1933.6921 82.7601 -15.1618 -1123.2410 145.8148 0.0000 2141.7251 5315.8094 236.5595 3174.0843 5342.7279 234.6140 PRESSURE: 107560 0 0 0 0 0 0 0 0 0 GPRESSURE: 107560 0 0 0 0 0 0 0 0 0 PRESSAVG: 107560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107560 CPU: 431.462, 0.00394965/step Wall: 431.462, 0.00394965/step, 0.000482735 hours remaining, 109.558594 MB of memory in use. ENERGY: 107560 520.3657 1566.8848 1951.4962 83.7719 -17.1422 -1081.0602 136.5835 0.0000 2140.8845 5301.7842 236.4667 3160.8997 5329.6555 236.5156 PRESSURE: 107600 0 0 0 0 0 0 0 0 0 GPRESSURE: 107600 0 0 0 0 0 0 0 0 0 PRESSAVG: 107600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107600 CPU: 431.62, 0.00395033/step Wall: 431.62, 0.00395033/step, 0.000438925 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 107600 552.7433 1608.3179 1944.5762 91.2153 -15.5780 -1118.0583 145.4158 0.0000 2087.8821 5296.5144 230.6124 3208.6323 5322.6646 234.4978 PRESSURE: 107640 0 0 0 0 0 0 0 0 0 GPRESSURE: 107640 0 0 0 0 0 0 0 0 0 PRESSAVG: 107640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107640 CPU: 431.778, 0.0039498/step Wall: 431.778, 0.0039498/step, 0.00039498 hours remaining, 109.558594 MB of memory in use. ENERGY: 107640 528.3836 1549.7878 1967.2624 87.2657 -15.4021 -1118.9688 148.1934 0.0000 2148.7950 5295.3171 237.3404 3146.5221 5320.1306 234.6142 PRESSURE: 107680 0 0 0 0 0 0 0 0 0 GPRESSURE: 107680 0 0 0 0 0 0 0 0 0 PRESSAVG: 107680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107680 CPU: 431.937, 0.00397568/step Wall: 431.937, 0.00397565/step, 0.000353391 hours remaining, 109.558594 MB of memory in use. ENERGY: 107680 555.1990 1593.9798 1930.1506 80.1376 -15.4899 -1106.1084 137.6588 0.0000 2143.3763 5318.9039 236.7419 3175.5275 5344.0353 236.0507 PRESSURE: 107720 0 0 0 0 0 0 0 0 0 GPRESSURE: 107720 0 0 0 0 0 0 0 0 0 PRESSAVG: 107720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107720 CPU: 432.095, 0.00394835/step Wall: 432.095, 0.00394837/step, 0.000307096 hours remaining, 109.558594 MB of memory in use. ENERGY: 107720 538.2443 1555.6925 1939.9263 92.3045 -16.1541 -1063.9789 123.5602 0.0000 2129.2240 5298.8189 235.1787 3169.5950 5324.7655 235.7763 PRESSURE: 107760 0 0 0 0 0 0 0 0 0 GPRESSURE: 107760 0 0 0 0 0 0 0 0 0 PRESSAVG: 107760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 107760 CPU: 432.253, 0.0039488/step Wall: 432.253, 0.0039488/step, 0.000263253 hours remaining, 109.558594 MB of memory in use. ENERGY: 107760 536.8263 1556.4195 1992.2771 94.5806 -16.4043 -1123.6760 130.6895 0.0000 2138.3431 5309.0556 236.1860 3170.7125 5333.2794 235.3470 PRESSURE: 107800 0 0 0 0 0 0 0 0 0 GPRESSURE: 107800 0 0 0 0 0 0 0 0 0 PRESSAVG: 107800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107800 0 0 0 0 0 0 0 0 0 TIMING: 107800 CPU: 432.411, 0.00394875/step Wall: 432.411, 0.00394875/step, 0.000219375 hours remaining, 109.558594 MB of memory in use. ENERGY: 107800 520.3822 1617.5741 1958.1960 93.5855 -16.7786 -1107.1355 134.7747 0.0000 2120.1669 5320.7653 234.1783 3200.5985 5347.0674 234.8158 PRESSURE: 107840 0 0 0 0 0 0 0 0 0 GPRESSURE: 107840 0 0 0 0 0 0 0 0 0 PRESSAVG: 107840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107840 0 0 0 0 0 0 0 0 0 TIMING: 107840 CPU: 432.569, 0.00395092/step Wall: 432.569, 0.00395092/step, 0.000175597 hours remaining, 109.558594 MB of memory in use. ENERGY: 107840 515.7351 1594.3257 1960.2588 85.1390 -16.4093 -1080.2302 134.7683 0.0000 2137.5726 5331.1600 236.1008 3193.5875 5357.6807 236.7984 PRESSURE: 107880 0 0 0 0 0 0 0 0 0 GPRESSURE: 107880 0 0 0 0 0 0 0 0 0 PRESSAVG: 107880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107880 0 0 0 0 0 0 0 0 0 TIMING: 107880 CPU: 432.727, 0.003947/step Wall: 432.727, 0.003947/step, 0.000131567 hours remaining, 109.558594 MB of memory in use. ENERGY: 107880 535.3950 1552.4721 1978.7489 90.1603 -15.8423 -1085.3176 134.5148 0.0000 2133.0757 5323.2069 235.6041 3190.1312 5349.9425 237.5450 PRESSURE: 107920 0 0 0 0 0 0 0 0 0 GPRESSURE: 107920 0 0 0 0 0 0 0 0 0 PRESSAVG: 107920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107920 0 0 0 0 0 0 0 0 0 TIMING: 107920 CPU: 432.886, 0.003974/step Wall: 432.886, 0.003974/step, 8.83112e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 107920 533.5994 1591.9491 1958.0138 88.4642 -15.0190 -1108.3753 137.9266 0.0000 2138.9268 5325.4856 236.2504 3186.5588 5354.7158 235.9878 PRESSURE: 107960 0 0 0 0 0 0 0 0 0 GPRESSURE: 107960 0 0 0 0 0 0 0 0 0 PRESSAVG: 107960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 107960 0 0 0 0 0 0 0 0 0 TIMING: 107960 CPU: 433.044, 0.00394795/step Wall: 433.044, 0.00394795/step, 4.38661e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 107960 532.9845 1594.7084 1947.0793 84.8480 -15.4660 -1076.0954 136.7277 0.0000 2136.6852 5341.4716 236.0028 3204.7863 5367.9956 236.0000 PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 PRESSAVG: 108000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108000 0 0 0 0 0 0 0 0 0 TIMING: 108000 CPU: 433.202, 0.0039473/step Wall: 433.202, 0.0039473/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 533.3721 1612.5832 1947.5250 80.3341 -15.9463 -1109.5506 141.2699 0.0000 2147.8880 5337.4754 237.2402 3189.5874 5363.4791 236.8785 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 108000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 108000 WRITING COORDINATES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 108000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 239 TCL: Running for 600 steps PRESSURE: 108000 0 0 0 0 0 0 0 0 0 GPRESSURE: 108000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108000 533.3721 1612.5832 1947.5250 80.3341 -15.9463 -1109.5506 141.2699 0.0000 2147.8565 5337.4439 237.2367 3189.5874 5362.9824 237.2367 PRESSURE: 108040 0 0 0 0 0 0 0 0 0 GPRESSURE: 108040 0 0 0 0 0 0 0 0 0 PRESSAVG: 108040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108040 CPU: 433.405, 0.00398812/step Wall: 433.405, 0.00398812/step, 0.000620375 hours remaining, 109.558594 MB of memory in use. ENERGY: 108040 528.8968 1588.9740 1948.3702 84.3252 -16.4378 -1093.2017 137.0663 0.0000 2145.8280 5323.8209 237.0127 3177.9930 5348.5276 236.2722 PRESSURE: 108080 0 0 0 0 0 0 0 0 0 GPRESSURE: 108080 0 0 0 0 0 0 0 0 0 PRESSAVG: 108080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108080 CPU: 433.564, 0.0039568/step Wall: 433.564, 0.00395678/step, 0.000571534 hours remaining, 109.558594 MB of memory in use. ENERGY: 108080 520.6995 1577.7724 1955.4963 94.2200 -16.2004 -1092.4578 135.8022 0.0000 2128.8072 5304.1395 235.1327 3175.3323 5331.7902 236.2589 LDB: ============= START OF LOAD BALANCING ============== 436.116 LDB: ============== END OF LOAD BALANCING =============== 436.116 LDB: =============== DONE WITH MIGRATION ================ 436.117 PRESSURE: 108120 0 0 0 0 0 0 0 0 0 GPRESSURE: 108120 0 0 0 0 0 0 0 0 0 PRESSAVG: 108120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108120 CPU: 433.722, 0.00395418/step Wall: 433.722, 0.0039542/step, 0.000527227 hours remaining, 109.558594 MB of memory in use. ENERGY: 108120 564.2642 1578.9640 1929.6140 87.0431 -17.1119 -1094.8510 132.2220 0.0000 2145.8250 5325.9695 237.0124 3180.1444 5353.4568 237.1108 PRESSURE: 108160 0 0 0 0 0 0 0 0 0 GPRESSURE: 108160 0 0 0 0 0 0 0 0 0 PRESSAVG: 108160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108160 CPU: 433.881, 0.00398397/step Wall: 433.881, 0.00398397/step, 0.00048693 hours remaining, 109.558594 MB of memory in use. ENERGY: 108160 557.6044 1543.7427 1975.5922 79.8981 -15.9645 -1043.2933 133.9915 0.0000 2100.8639 5332.4350 232.0463 3231.5711 5357.2256 236.2890 PRESSURE: 108200 0 0 0 0 0 0 0 0 0 GPRESSURE: 108200 0 0 0 0 0 0 0 0 0 PRESSAVG: 108200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108200 CPU: 434.039, 0.00395507/step Wall: 434.039, 0.00395507/step, 0.000439452 hours remaining, 109.558594 MB of memory in use. ENERGY: 108200 573.9065 1560.2902 1966.0404 88.3324 -16.3796 -1120.9843 139.5538 0.0000 2148.7934 5339.5529 237.3402 3190.7594 5367.0006 236.6250 LDB: ============= START OF LOAD BALANCING ============== 436.513 LDB: ============== END OF LOAD BALANCING =============== 436.513 LDB: =============== DONE WITH MIGRATION ================ 436.513 PRESSURE: 108240 0 0 0 0 0 0 0 0 0 GPRESSURE: 108240 0 0 0 0 0 0 0 0 0 PRESSAVG: 108240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108240 CPU: 434.197, 0.00395263/step Wall: 434.197, 0.00395263/step, 0.000395263 hours remaining, 109.558594 MB of memory in use. ENERGY: 108240 512.1857 1628.6145 1965.6646 102.1129 -15.4583 -1095.4552 133.4725 0.0000 2139.3500 5370.4867 236.2972 3231.1367 5394.8586 237.9053 PRESSURE: 108280 0 0 0 0 0 0 0 0 0 GPRESSURE: 108280 0 0 0 0 0 0 0 0 0 PRESSAVG: 108280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108280 CPU: 434.355, 0.00394915/step Wall: 434.355, 0.00394915/step, 0.000351035 hours remaining, 109.558594 MB of memory in use. ENERGY: 108280 564.4359 1599.8383 1946.6341 81.7448 -15.9015 -1076.6637 134.0825 0.0000 2174.2452 5408.4154 240.1514 3234.1702 5431.3953 239.7849 PRESSURE: 108320 0 0 0 0 0 0 0 0 0 GPRESSURE: 108320 0 0 0 0 0 0 0 0 0 PRESSAVG: 108320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108320 CPU: 434.513, 0.0039529/step Wall: 434.513, 0.0039529/step, 0.000307448 hours remaining, 109.558594 MB of memory in use. ENERGY: 108320 560.4241 1615.2114 1966.0069 96.1128 -16.0343 -1095.2522 146.9963 0.0000 2146.4043 5419.8693 237.0763 3273.4650 5445.5969 240.6118 PRESSURE: 108360 0 0 0 0 0 0 0 0 0 GPRESSURE: 108360 0 0 0 0 0 0 0 0 0 PRESSAVG: 108360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108360 CPU: 434.671, 0.00395045/step Wall: 434.671, 0.00395045/step, 0.000263363 hours remaining, 109.558594 MB of memory in use. ENERGY: 108360 518.9568 1604.8461 1959.1408 86.7728 -16.0524 -1085.0286 151.8009 0.0000 2188.7641 5409.2004 241.7551 3220.4363 5436.9587 240.4838 PRESSURE: 108400 0 0 0 0 0 0 0 0 0 GPRESSURE: 108400 0 0 0 0 0 0 0 0 0 PRESSAVG: 108400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108400 0 0 0 0 0 0 0 0 0 TIMING: 108400 CPU: 434.831, 0.00398408/step Wall: 434.831, 0.00398408/step, 0.000221338 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108400 559.8960 1601.3883 1917.6744 94.5815 -16.6425 -1098.7369 140.4357 0.0000 2231.0957 5429.6922 246.4307 3198.5966 5456.6965 243.3749 PRESSURE: 108440 0 0 0 0 0 0 0 0 0 GPRESSURE: 108440 0 0 0 0 0 0 0 0 0 PRESSAVG: 108440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108440 0 0 0 0 0 0 0 0 0 TIMING: 108440 CPU: 434.989, 0.00395445/step Wall: 434.989, 0.00395445/step, 0.000175753 hours remaining, 109.558594 MB of memory in use. ENERGY: 108440 552.9271 1633.8828 1939.0482 74.2396 -17.7842 -1071.4288 133.5442 0.0000 2167.9984 5412.4273 239.4615 3244.4289 5437.5126 242.1767 PRESSURE: 108480 0 0 0 0 0 0 0 0 0 GPRESSURE: 108480 0 0 0 0 0 0 0 0 0 PRESSAVG: 108480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108480 0 0 0 0 0 0 0 0 0 TIMING: 108480 CPU: 435.147, 0.00395315/step Wall: 435.147, 0.00395315/step, 0.000131772 hours remaining, 109.558594 MB of memory in use. ENERGY: 108480 540.7932 1618.0047 1931.5695 76.4531 -17.3431 -1090.7169 122.4891 0.0000 2216.6664 5397.9160 244.8370 3181.2496 5425.6558 240.2733 PRESSURE: 108520 0 0 0 0 0 0 0 0 0 GPRESSURE: 108520 0 0 0 0 0 0 0 0 0 PRESSAVG: 108520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108520 0 0 0 0 0 0 0 0 0 TIMING: 108520 CPU: 435.305, 0.00394937/step Wall: 435.305, 0.00394937/step, 8.77639e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 108520 551.8848 1597.5239 1947.4933 81.5536 -16.3979 -1096.6549 131.1146 0.0000 2188.0896 5384.6069 241.6806 3196.5174 5412.0482 241.0056 PRESSURE: 108560 0 0 0 0 0 0 0 0 0 GPRESSURE: 108560 0 0 0 0 0 0 0 0 0 PRESSAVG: 108560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108560 0 0 0 0 0 0 0 0 0 TIMING: 108560 CPU: 435.463, 0.0039481/step Wall: 435.463, 0.0039481/step, 4.38678e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 108560 540.0683 1601.6994 1963.5781 94.2423 -17.0548 -1110.1436 137.5881 0.0000 2179.9956 5389.9735 240.7866 3209.9779 5417.6211 240.2857 PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 PRESSAVG: 108600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108600 0 0 0 0 0 0 0 0 0 TIMING: 108600 CPU: 435.621, 0.00394525/step Wall: 435.621, 0.00394525/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 108600 553.6271 1601.6362 1978.9017 89.3806 -16.3680 -1112.1227 145.0894 0.0000 2157.5728 5397.7171 238.3099 3240.1443 5424.4816 239.5187 TCL: Setting parameter langevintemp to 240 TCL: Running for 600 steps PRESSURE: 108600 0 0 0 0 0 0 0 0 0 GPRESSURE: 108600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 108600 553.6271 1601.6362 1978.9017 89.3806 -16.3680 -1112.1227 145.0894 0.0000 2157.5376 5397.6819 238.3060 3240.1443 5423.6221 238.3060 PRESSURE: 108640 0 0 0 0 0 0 0 0 0 GPRESSURE: 108640 0 0 0 0 0 0 0 0 0 PRESSAVG: 108640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108640 CPU: 435.785, 0.00395105/step Wall: 435.785, 0.00395105/step, 0.000614608 hours remaining, 109.558594 MB of memory in use. ENERGY: 108640 544.6988 1619.8512 1952.1765 90.1259 -17.1089 -1104.1622 132.5738 0.0000 2170.8278 5388.9830 239.7740 3218.1552 5414.0460 240.6072 PRESSURE: 108680 0 0 0 0 0 0 0 0 0 GPRESSURE: 108680 0 0 0 0 0 0 0 0 0 PRESSAVG: 108680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108680 CPU: 435.944, 0.00397555/step Wall: 435.944, 0.00397555/step, 0.000574246 hours remaining, 109.558594 MB of memory in use. ENERGY: 108680 563.2605 1623.4368 1967.2029 80.0729 -16.3374 -1099.2937 118.0993 0.0000 2141.9288 5378.3700 236.5820 3236.4412 5402.0297 239.5533 PRESSURE: 108720 0 0 0 0 0 0 0 0 0 GPRESSURE: 108720 0 0 0 0 0 0 0 0 0 PRESSAVG: 108720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108720 CPU: 436.102, 0.00395068/step Wall: 436.102, 0.00395068/step, 0.000526757 hours remaining, 109.558594 MB of memory in use. ENERGY: 108720 537.3489 1614.1817 1951.5363 87.0247 -16.0908 -1075.8518 122.1696 0.0000 2170.3139 5390.6323 239.7172 3220.3185 5416.5905 239.6962 PRESSURE: 108760 0 0 0 0 0 0 0 0 0 GPRESSURE: 108760 0 0 0 0 0 0 0 0 0 PRESSAVG: 108760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108760 CPU: 436.26, 0.0039503/step Wall: 436.26, 0.0039503/step, 0.000482814 hours remaining, 109.558594 MB of memory in use. ENERGY: 108760 566.5814 1606.6019 1977.8966 104.6725 -16.3894 -1109.5740 119.5218 0.0000 2144.1873 5393.4982 236.8315 3249.3109 5417.5665 240.6999 PRESSURE: 108800 0 0 0 0 0 0 0 0 0 GPRESSURE: 108800 0 0 0 0 0 0 0 0 0 PRESSAVG: 108800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108800 CPU: 436.418, 0.00395155/step Wall: 436.418, 0.00395155/step, 0.000439061 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 108800 543.6524 1588.3006 1974.4487 86.6021 -16.6476 -1109.0647 131.3793 0.0000 2173.0441 5371.7149 240.0188 3198.6708 5398.7070 239.7208 PRESSURE: 108840 0 0 0 0 0 0 0 0 0 GPRESSURE: 108840 0 0 0 0 0 0 0 0 0 PRESSAVG: 108840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108840 CPU: 436.576, 0.00395557/step Wall: 436.576, 0.00395557/step, 0.000395557 hours remaining, 109.558594 MB of memory in use. ENERGY: 108840 548.3682 1618.1306 1982.2293 84.9108 -15.4051 -1100.1588 139.9598 0.0000 2108.0713 5366.1062 232.8423 3258.0349 5391.3884 239.8595 PRESSURE: 108880 0 0 0 0 0 0 0 0 0 GPRESSURE: 108880 0 0 0 0 0 0 0 0 0 PRESSAVG: 108880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108880 CPU: 436.734, 0.00394832/step Wall: 436.734, 0.00394832/step, 0.000350962 hours remaining, 109.558594 MB of memory in use. ENERGY: 108880 543.7224 1569.8066 1965.3422 86.8823 -16.2215 -1114.4536 141.2239 0.0000 2188.6968 5364.9990 241.7477 3176.3023 5391.5960 238.4417 PRESSURE: 108920 0 0 0 0 0 0 0 0 0 GPRESSURE: 108920 0 0 0 0 0 0 0 0 0 PRESSAVG: 108920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108920 CPU: 436.893, 0.00398721/step Wall: 436.893, 0.00398721/step, 0.000310116 hours remaining, 109.558594 MB of memory in use. ENERGY: 108920 537.8726 1595.2961 1958.5771 95.2355 -16.7266 -1102.1116 137.6556 0.0000 2158.8210 5364.6196 238.4478 3205.7987 5390.7322 237.7584 PRESSURE: 108960 0 0 0 0 0 0 0 0 0 GPRESSURE: 108960 0 0 0 0 0 0 0 0 0 PRESSAVG: 108960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 108960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 108960 CPU: 437.051, 0.00394995/step Wall: 437.051, 0.00394995/step, 0.00026333 hours remaining, 109.558594 MB of memory in use. ENERGY: 108960 556.6075 1589.2311 1943.3744 83.5592 -16.5165 -1128.7187 132.9583 0.0000 2201.7722 5362.2674 243.1919 3160.4952 5389.9575 238.7109 PRESSURE: 109000 0 0 0 0 0 0 0 0 0 GPRESSURE: 109000 0 0 0 0 0 0 0 0 0 PRESSAVG: 109000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109000 0 0 0 0 0 0 0 0 0 TIMING: 109000 CPU: 437.209, 0.00395285/step Wall: 437.209, 0.00395285/step, 0.000219603 hours remaining, 109.558594 MB of memory in use. ENERGY: 109000 555.8014 1559.8606 1962.1279 95.1912 -15.7313 -1122.4660 129.5226 0.0000 2185.8471 5350.1535 241.4329 3164.3064 5376.4989 237.8903 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 109000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 109000 WRITING COORDINATES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 109000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 109040 0 0 0 0 0 0 0 0 0 GPRESSURE: 109040 0 0 0 0 0 0 0 0 0 PRESSAVG: 109040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109040 0 0 0 0 0 0 0 0 0 TIMING: 109040 CPU: 437.402, 0.00481822/step Wall: 437.402, 0.00481822/step, 0.000214143 hours remaining, 109.558594 MB of memory in use. ENERGY: 109040 540.1234 1605.6441 1966.9779 86.6919 -16.0974 -1130.1250 138.5370 0.0000 2164.0749 5355.8269 239.0281 3191.7520 5381.5180 238.3340 PRESSURE: 109080 0 0 0 0 0 0 0 0 0 GPRESSURE: 109080 0 0 0 0 0 0 0 0 0 PRESSAVG: 109080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109080 0 0 0 0 0 0 0 0 0 TIMING: 109080 CPU: 437.56, 0.00395273/step Wall: 437.56, 0.00395273/step, 0.000131758 hours remaining, 109.558594 MB of memory in use. ENERGY: 109080 550.0015 1555.3346 1976.6182 89.8060 -15.9014 -1102.6833 138.4538 0.0000 2167.2970 5358.9265 239.3840 3191.6295 5387.5515 237.6589 PRESSURE: 109120 0 0 0 0 0 0 0 0 0 GPRESSURE: 109120 0 0 0 0 0 0 0 0 0 PRESSAVG: 109120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109120 0 0 0 0 0 0 0 0 0 TIMING: 109120 CPU: 437.718, 0.0039504/step Wall: 437.718, 0.0039504/step, 8.77866e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 109120 563.9143 1585.9878 1957.2125 92.5936 -16.8478 -1132.0112 138.5481 0.0000 2178.4775 5367.8748 240.6189 3189.3973 5393.1303 238.1375 PRESSURE: 109160 0 0 0 0 0 0 0 0 0 GPRESSURE: 109160 0 0 0 0 0 0 0 0 0 PRESSAVG: 109160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109160 0 0 0 0 0 0 0 0 0 TIMING: 109160 CPU: 437.877, 0.00397493/step Wall: 437.877, 0.00397493/step, 4.41658e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 109160 552.5276 1567.2166 1952.2521 89.1803 -16.5488 -1084.4167 139.3593 0.0000 2161.9096 5361.4801 238.7889 3199.5705 5388.7292 238.4708 PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 PRESSAVG: 109200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109200 0 0 0 0 0 0 0 0 0 TIMING: 109200 CPU: 438.035, 0.00394332/step Wall: 438.035, 0.00394332/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109200 566.4979 1606.6890 1945.6349 91.7495 -15.8043 -1118.9635 140.2837 0.0000 2157.3553 5373.4425 238.2859 3216.0872 5399.1736 239.0253 TCL: Setting parameter langevintemp to 241 TCL: Running for 600 steps PRESSURE: 109200 0 0 0 0 0 0 0 0 0 GPRESSURE: 109200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109200 566.4979 1606.6890 1945.6349 91.7495 -15.8043 -1118.9635 140.2837 0.0000 2157.3260 5373.4132 238.2827 3216.0872 5398.9827 238.2827 PRESSURE: 109240 0 0 0 0 0 0 0 0 0 GPRESSURE: 109240 0 0 0 0 0 0 0 0 0 PRESSAVG: 109240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109240 CPU: 438.199, 0.0039533/step Wall: 438.199, 0.0039533/step, 0.000614958 hours remaining, 109.558594 MB of memory in use. ENERGY: 109240 538.6466 1581.2720 1946.3729 83.9386 -16.3234 -1089.7545 143.2472 0.0000 2163.4558 5350.8553 238.9597 3187.3995 5377.9613 237.0868 PRESSURE: 109280 0 0 0 0 0 0 0 0 0 GPRESSURE: 109280 0 0 0 0 0 0 0 0 0 PRESSAVG: 109280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109280 CPU: 438.357, 0.0039516/step Wall: 438.357, 0.0039516/step, 0.000570786 hours remaining, 109.558594 MB of memory in use. ENERGY: 109280 518.0935 1634.3689 1945.0424 85.4346 -15.1707 -1113.0980 144.2071 0.0000 2152.8799 5351.7577 237.7916 3198.8778 5376.4458 236.5415 PRESSURE: 109320 0 0 0 0 0 0 0 0 0 GPRESSURE: 109320 0 0 0 0 0 0 0 0 0 PRESSAVG: 109320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109320 CPU: 438.515, 0.00395593/step Wall: 438.515, 0.00395593/step, 0.000527457 hours remaining, 109.558594 MB of memory in use. ENERGY: 109320 533.7537 1594.4609 1935.4938 85.4968 -15.8300 -1106.1699 135.3866 0.0000 2175.7693 5338.3611 240.3198 3162.5917 5366.1722 236.7384 PRESSURE: 109360 0 0 0 0 0 0 0 0 0 GPRESSURE: 109360 0 0 0 0 0 0 0 0 0 PRESSAVG: 109360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109360 CPU: 438.673, 0.00395114/step Wall: 438.673, 0.00395114/step, 0.000482918 hours remaining, 109.558594 MB of memory in use. ENERGY: 109360 568.6735 1613.6596 1940.2148 80.2377 -16.4374 -1133.5688 131.5625 0.0000 2146.6427 5330.9847 237.1027 3184.3420 5358.3198 236.6657 PRESSURE: 109400 0 0 0 0 0 0 0 0 0 GPRESSURE: 109400 0 0 0 0 0 0 0 0 0 PRESSAVG: 109400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109400 CPU: 438.832, 0.003975/step Wall: 438.832, 0.003975/step, 0.000441667 hours remaining, 109.558594 MB of memory in use. ENERGY: 109400 529.9288 1569.2792 1924.3553 92.5737 -16.4657 -1058.9396 123.0262 0.0000 2175.6541 5339.4118 240.3071 3163.7577 5368.5586 236.7823 PRESSURE: 109440 0 0 0 0 0 0 0 0 0 GPRESSURE: 109440 0 0 0 0 0 0 0 0 0 PRESSAVG: 109440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109440 CPU: 438.99, 0.00395052/step Wall: 438.99, 0.00395052/step, 0.000395052 hours remaining, 109.558594 MB of memory in use. ENERGY: 109440 546.5084 1631.4231 1951.4733 81.9612 -16.4584 -1127.1791 124.1949 0.0000 2149.5802 5341.5037 237.4271 3191.9235 5366.2849 238.1755 PRESSURE: 109480 0 0 0 0 0 0 0 0 0 GPRESSURE: 109480 0 0 0 0 0 0 0 0 0 PRESSAVG: 109480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109480 CPU: 439.148, 0.0039486/step Wall: 439.148, 0.0039486/step, 0.000350987 hours remaining, 109.558594 MB of memory in use. ENERGY: 109480 548.3736 1606.1982 1963.8544 78.1703 -14.9875 -1103.0699 126.4137 0.0000 2130.5269 5335.4797 235.3226 3204.9527 5361.2739 238.1483 PRESSURE: 109520 0 0 0 0 0 0 0 0 0 GPRESSURE: 109520 0 0 0 0 0 0 0 0 0 PRESSAVG: 109520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109520 CPU: 439.306, 0.00395065/step Wall: 439.306, 0.00395065/step, 0.000307273 hours remaining, 109.558594 MB of memory in use. ENERGY: 109520 557.8771 1598.3225 1967.2410 90.1267 -16.7714 -1120.7815 126.9527 0.0000 2147.5743 5350.5415 237.2056 3202.9672 5375.2182 238.7624 PRESSURE: 109560 0 0 0 0 0 0 0 0 0 GPRESSURE: 109560 0 0 0 0 0 0 0 0 0 PRESSAVG: 109560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109560 CPU: 439.464, 0.00395002/step Wall: 439.464, 0.00395002/step, 0.000263335 hours remaining, 109.558594 MB of memory in use. ENERGY: 109560 550.9147 1595.2805 1964.3393 83.6944 -16.2405 -1112.9401 127.4351 0.0000 2193.7268 5386.2104 242.3032 3192.4836 5412.4726 238.8108 PRESSURE: 109600 0 0 0 0 0 0 0 0 0 GPRESSURE: 109600 0 0 0 0 0 0 0 0 0 PRESSAVG: 109600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109600 0 0 0 0 0 0 0 0 0 TIMING: 109600 CPU: 439.622, 0.00395498/step Wall: 439.622, 0.00395498/step, 0.000219721 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 109600 555.3044 1565.2457 1955.2523 85.7300 -15.8841 -1084.3967 144.5835 0.0000 2193.0794 5398.9147 242.2317 3205.8352 5424.8254 240.0755 PRESSURE: 109640 0 0 0 0 0 0 0 0 0 GPRESSURE: 109640 0 0 0 0 0 0 0 0 0 PRESSAVG: 109640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109640 0 0 0 0 0 0 0 0 0 TIMING: 109640 CPU: 439.78, 0.00395138/step Wall: 439.78, 0.00395138/step, 0.000175617 hours remaining, 109.558594 MB of memory in use. ENERGY: 109640 538.2143 1606.5937 1960.9850 80.0888 -15.7034 -1104.4223 147.4450 0.0000 2187.3540 5400.5551 241.5993 3213.2011 5426.0347 241.4225 PRESSURE: 109680 0 0 0 0 0 0 0 0 0 GPRESSURE: 109680 0 0 0 0 0 0 0 0 0 PRESSAVG: 109680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109680 0 0 0 0 0 0 0 0 0 TIMING: 109680 CPU: 439.94, 0.00398095/step Wall: 439.94, 0.00398095/step, 0.000132698 hours remaining, 109.558594 MB of memory in use. ENERGY: 109680 539.1387 1583.5128 1964.3381 87.1167 -16.0930 -1083.2209 139.1498 0.0000 2180.5191 5394.4612 240.8444 3213.9421 5422.1849 240.4428 PRESSURE: 109720 0 0 0 0 0 0 0 0 0 GPRESSURE: 109720 0 0 0 0 0 0 0 0 0 PRESSAVG: 109720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109720 0 0 0 0 0 0 0 0 0 TIMING: 109720 CPU: 440.098, 0.00395008/step Wall: 440.098, 0.00395008/step, 8.77795e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 109720 509.9302 1611.0629 1967.6763 90.5948 -16.1707 -1113.1410 142.2759 0.0000 2208.4457 5400.6742 243.9290 3192.2285 5430.3165 239.8589 PRESSURE: 109760 0 0 0 0 0 0 0 0 0 GPRESSURE: 109760 0 0 0 0 0 0 0 0 0 PRESSAVG: 109760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109760 0 0 0 0 0 0 0 0 0 TIMING: 109760 CPU: 440.256, 0.00395113/step Wall: 440.256, 0.00395113/step, 4.39014e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 109760 541.2314 1584.2620 1969.7002 97.2553 -15.9349 -1093.0649 137.9753 0.0000 2185.5096 5406.9340 241.3956 3221.4244 5434.1141 241.5927 PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 PRESSAVG: 109800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109800 0 0 0 0 0 0 0 0 0 TIMING: 109800 CPU: 440.414, 0.00394638/step Wall: 440.414, 0.00394638/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 109800 544.8406 1631.5862 1960.6258 85.9345 -15.2847 -1115.7588 139.5291 0.0000 2164.3553 5395.8279 239.0591 3231.4726 5422.5696 241.0318 TCL: Setting parameter langevintemp to 242 TCL: Running for 600 steps PRESSURE: 109800 0 0 0 0 0 0 0 0 0 GPRESSURE: 109800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 109800 544.8406 1631.5862 1960.6258 85.9345 -15.2847 -1115.7588 139.5291 0.0000 2164.3232 5395.7958 239.0555 3231.4726 5421.8706 239.0555 PRESSURE: 109840 0 0 0 0 0 0 0 0 0 GPRESSURE: 109840 0 0 0 0 0 0 0 0 0 PRESSAVG: 109840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109840 CPU: 440.577, 0.00395173/step Wall: 440.577, 0.00395173/step, 0.000614713 hours remaining, 109.558594 MB of memory in use. ENERGY: 109840 559.8173 1593.2299 1988.0570 77.4545 -15.6743 -1118.4906 142.2673 0.0000 2177.7047 5404.3659 240.5335 3226.6612 5431.3236 240.6348 PRESSURE: 109880 0 0 0 0 0 0 0 0 0 GPRESSURE: 109880 0 0 0 0 0 0 0 0 0 PRESSAVG: 109880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109880 CPU: 440.735, 0.00394768/step Wall: 440.735, 0.00394768/step, 0.00057022 hours remaining, 109.558594 MB of memory in use. ENERGY: 109880 528.5662 1593.8756 1958.5923 84.4798 -16.2143 -1072.8248 142.0530 0.0000 2183.9578 5402.4857 241.2242 3218.5278 5428.3247 241.2268 PRESSURE: 109920 0 0 0 0 0 0 0 0 0 GPRESSURE: 109920 0 0 0 0 0 0 0 0 0 PRESSAVG: 109920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109920 CPU: 440.894, 0.00397642/step Wall: 440.894, 0.00397642/step, 0.00053019 hours remaining, 109.558594 MB of memory in use. ENERGY: 109920 535.8726 1624.5501 1944.9940 90.9506 -17.3984 -1090.0588 132.3106 0.0000 2175.4181 5396.6387 240.2810 3221.2206 5423.6941 239.5676 PRESSURE: 109960 0 0 0 0 0 0 0 0 0 GPRESSURE: 109960 0 0 0 0 0 0 0 0 0 PRESSAVG: 109960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 109960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 109960 CPU: 441.052, 0.00395017/step Wall: 441.052, 0.00395017/step, 0.000482799 hours remaining, 109.558594 MB of memory in use. ENERGY: 109960 510.5513 1614.4495 1965.2348 98.9932 -17.2965 -1085.0114 125.8276 0.0000 2172.9658 5385.7142 240.0101 3212.7485 5411.4125 240.3939 PRESSURE: 110000 0 0 0 0 0 0 0 0 0 GPRESSURE: 110000 0 0 0 0 0 0 0 0 0 PRESSAVG: 110000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110000 CPU: 441.21, 0.00395398/step Wall: 441.21, 0.00395398/step, 0.000439331 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110000 529.4096 1625.7756 1958.7822 84.6431 -15.9215 -1097.0161 129.8247 0.0000 2178.8805 5394.3782 240.6634 3215.4977 5421.1047 240.0749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 110040 0 0 0 0 0 0 0 0 0 GPRESSURE: 110040 0 0 0 0 0 0 0 0 0 PRESSAVG: 110040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110040 CPU: 441.402, 0.00479578/step Wall: 441.402, 0.00479578/step, 0.000479578 hours remaining, 109.558594 MB of memory in use. ENERGY: 110040 522.1906 1596.8865 1974.3662 81.8803 -15.9021 -1079.6090 130.4931 0.0000 2183.1103 5393.4160 241.1306 3210.3057 5419.3354 240.9270 PRESSURE: 110080 0 0 0 0 0 0 0 0 0 GPRESSURE: 110080 0 0 0 0 0 0 0 0 0 PRESSAVG: 110080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110080 CPU: 441.56, 0.00395218/step Wall: 441.56, 0.00395218/step, 0.000351304 hours remaining, 109.558594 MB of memory in use. ENERGY: 110080 526.3292 1622.1361 1964.0622 82.0384 -15.8534 -1078.0033 132.5936 0.0000 2184.2488 5417.5517 241.2564 3233.3029 5443.8954 240.1578 PRESSURE: 110120 0 0 0 0 0 0 0 0 0 GPRESSURE: 110120 0 0 0 0 0 0 0 0 0 PRESSAVG: 110120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110120 CPU: 441.718, 0.00395/step Wall: 441.718, 0.00395/step, 0.000307222 hours remaining, 109.558594 MB of memory in use. ENERGY: 110120 569.2010 1604.0644 1950.9265 84.0529 -16.0252 -1101.7142 131.1385 0.0000 2191.6647 5413.3086 242.0755 3221.6439 5439.2165 242.9188 PRESSURE: 110160 0 0 0 0 0 0 0 0 0 GPRESSURE: 110160 0 0 0 0 0 0 0 0 0 PRESSAVG: 110160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110160 CPU: 441.878, 0.00397778/step Wall: 441.878, 0.00397778/step, 0.000265185 hours remaining, 109.558594 MB of memory in use. ENERGY: 110160 550.4283 1663.0321 1924.7519 85.8237 -15.9740 -1074.4647 127.0554 0.0000 2167.4637 5428.1162 239.4024 3260.6525 5452.2229 241.3363 PRESSURE: 110200 0 0 0 0 0 0 0 0 0 GPRESSURE: 110200 0 0 0 0 0 0 0 0 0 PRESSAVG: 110200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110200 0 0 0 0 0 0 0 0 0 TIMING: 110200 CPU: 442.036, 0.00395122/step Wall: 442.036, 0.00395122/step, 0.000219512 hours remaining, 109.558594 MB of memory in use. ENERGY: 110200 574.7978 1607.6002 1954.3352 90.6474 -15.6494 -1081.3716 133.4948 0.0000 2177.7395 5441.5939 240.5374 3263.8545 5468.3686 243.1932 PRESSURE: 110240 0 0 0 0 0 0 0 0 0 GPRESSURE: 110240 0 0 0 0 0 0 0 0 0 PRESSAVG: 110240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110240 0 0 0 0 0 0 0 0 0 TIMING: 110240 CPU: 442.194, 0.00395095/step Wall: 442.194, 0.00395095/step, 0.000175598 hours remaining, 109.558594 MB of memory in use. ENERGY: 110240 558.0377 1592.5249 1944.5536 89.4793 -16.1368 -1098.3685 140.3483 0.0000 2234.5448 5444.9833 246.8117 3210.4385 5472.4432 243.7395 PRESSURE: 110280 0 0 0 0 0 0 0 0 0 GPRESSURE: 110280 0 0 0 0 0 0 0 0 0 PRESSAVG: 110280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110280 0 0 0 0 0 0 0 0 0 TIMING: 110280 CPU: 442.352, 0.00395205/step Wall: 442.352, 0.00395205/step, 0.000131735 hours remaining, 109.558594 MB of memory in use. ENERGY: 110280 545.2751 1596.4427 1939.9950 79.8067 -15.1187 -1069.0697 144.4387 0.0000 2218.9978 5440.7675 245.0945 3221.7697 5469.8705 242.8705 PRESSURE: 110320 0 0 0 0 0 0 0 0 0 GPRESSURE: 110320 0 0 0 0 0 0 0 0 0 PRESSAVG: 110320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110320 0 0 0 0 0 0 0 0 0 TIMING: 110320 CPU: 442.51, 0.003955/step Wall: 442.51, 0.003955/step, 8.78889e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 110320 559.0800 1617.7321 1971.6830 88.3617 -15.8110 -1107.1866 149.3534 0.0000 2181.5280 5444.7407 240.9558 3263.2126 5470.1402 243.5475 PRESSURE: 110360 0 0 0 0 0 0 0 0 0 GPRESSURE: 110360 0 0 0 0 0 0 0 0 0 PRESSAVG: 110360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110360 0 0 0 0 0 0 0 0 0 TIMING: 110360 CPU: 442.668, 0.00395227/step Wall: 442.668, 0.00395227/step, 4.39141e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 110360 559.0818 1623.8603 1939.5331 89.9753 -16.7610 -1100.8682 146.4322 0.0000 2188.5702 5429.8237 241.7337 3241.2535 5458.1778 242.0341 PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 PRESSAVG: 110400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110400 0 0 0 0 0 0 0 0 0 TIMING: 110400 CPU: 442.826, 0.00395508/step Wall: 442.826, 0.00395508/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110400 573.3597 1588.2597 1957.5614 81.1184 -16.1745 -1108.4444 136.3639 0.0000 2218.4270 5430.4712 245.0314 3212.0442 5457.8620 243.3320 TCL: Setting parameter langevintemp to 243 TCL: Running for 600 steps PRESSURE: 110400 0 0 0 0 0 0 0 0 0 GPRESSURE: 110400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110400 573.3597 1588.2597 1957.5614 81.1184 -16.1745 -1108.4444 136.3639 0.0000 2218.3943 5430.4385 245.0278 3212.0442 5457.2630 245.0278 PRESSURE: 110440 0 0 0 0 0 0 0 0 0 GPRESSURE: 110440 0 0 0 0 0 0 0 0 0 PRESSAVG: 110440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110440 CPU: 442.991, 0.00395875/step Wall: 442.991, 0.00395875/step, 0.000615806 hours remaining, 109.558594 MB of memory in use. ENERGY: 110440 558.4536 1589.5427 1950.3931 88.7951 -16.9786 -1067.0130 140.3354 0.0000 2204.8543 5448.3825 243.5323 3243.5282 5475.1873 242.8127 PRESSURE: 110480 0 0 0 0 0 0 0 0 0 GPRESSURE: 110480 0 0 0 0 0 0 0 0 0 PRESSAVG: 110480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110480 CPU: 443.149, 0.0039541/step Wall: 443.149, 0.0039541/step, 0.000571148 hours remaining, 109.558594 MB of memory in use. ENERGY: 110480 566.8051 1613.5961 1932.2219 76.6958 -16.9926 -1100.8385 133.1294 0.0000 2236.3125 5440.9297 247.0069 3204.6172 5468.3312 243.5794 PRESSURE: 110520 0 0 0 0 0 0 0 0 0 GPRESSURE: 110520 0 0 0 0 0 0 0 0 0 PRESSAVG: 110520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110520 CPU: 443.307, 0.00395172/step Wall: 443.307, 0.00395172/step, 0.000526896 hours remaining, 109.558594 MB of memory in use. ENERGY: 110520 554.5232 1582.6146 1961.2655 90.1155 -16.3349 -1097.1626 143.0379 0.0000 2213.7776 5431.8369 244.5179 3218.0593 5459.1900 242.8487 PRESSURE: 110560 0 0 0 0 0 0 0 0 0 GPRESSURE: 110560 0 0 0 0 0 0 0 0 0 PRESSAVG: 110560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110560 CPU: 443.465, 0.00395255/step Wall: 443.465, 0.00395255/step, 0.00048309 hours remaining, 109.558594 MB of memory in use. ENERGY: 110560 548.1751 1630.9385 1974.8606 88.6009 -16.5353 -1122.3407 151.9007 0.0000 2176.3631 5431.9629 240.3854 3255.5998 5459.9793 242.9151 PRESSURE: 110600 0 0 0 0 0 0 0 0 0 GPRESSURE: 110600 0 0 0 0 0 0 0 0 0 PRESSAVG: 110600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110600 CPU: 443.623, 0.00395117/step Wall: 443.623, 0.00395117/step, 0.000439019 hours remaining, 109.558594 MB of memory in use. ENERGY: 110600 534.9296 1582.8941 1966.8946 90.2008 -17.2068 -1072.3110 145.7692 0.0000 2190.7080 5421.8784 241.9698 3231.1704 5448.6116 240.8976 PRESSURE: 110640 0 0 0 0 0 0 0 0 0 GPRESSURE: 110640 0 0 0 0 0 0 0 0 0 PRESSAVG: 110640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110640 CPU: 443.781, 0.00395113/step Wall: 443.781, 0.00395113/step, 0.000395113 hours remaining, 109.558594 MB of memory in use. ENERGY: 110640 556.3841 1608.4096 1964.2133 78.9028 -16.4466 -1100.5114 139.6683 0.0000 2187.7449 5418.3651 241.6425 3230.6202 5444.0223 241.8388 PRESSURE: 110680 0 0 0 0 0 0 0 0 0 GPRESSURE: 110680 0 0 0 0 0 0 0 0 0 PRESSAVG: 110680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110680 CPU: 443.94, 0.00397677/step Wall: 443.94, 0.00397677/step, 0.000353491 hours remaining, 109.558594 MB of memory in use. ENERGY: 110680 540.8935 1609.0014 1957.6017 96.0308 -16.2096 -1085.4284 154.8294 0.0000 2179.9829 5436.7016 240.7852 3256.7187 5463.5636 242.2342 PRESSURE: 110720 0 0 0 0 0 0 0 0 0 GPRESSURE: 110720 0 0 0 0 0 0 0 0 0 PRESSAVG: 110720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110720 CPU: 444.098, 0.00394977/step Wall: 444.098, 0.00394977/step, 0.000307205 hours remaining, 109.558594 MB of memory in use. ENERGY: 110720 546.7612 1598.0705 1952.5496 75.7954 -16.8916 -1065.3976 159.5841 0.0000 2223.1542 5473.6259 245.5536 3250.4717 5500.6965 244.1796 PRESSURE: 110760 0 0 0 0 0 0 0 0 0 GPRESSURE: 110760 0 0 0 0 0 0 0 0 0 PRESSAVG: 110760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 110760 CPU: 444.256, 0.00394803/step Wall: 444.256, 0.00394803/step, 0.000263202 hours remaining, 109.558594 MB of memory in use. ENERGY: 110760 583.0155 1636.6133 1920.7545 86.0450 -16.5540 -1091.0761 150.5806 0.0000 2208.1156 5477.4945 243.8925 3269.3790 5504.0387 243.9738 PRESSURE: 110800 0 0 0 0 0 0 0 0 0 GPRESSURE: 110800 0 0 0 0 0 0 0 0 0 PRESSAVG: 110800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110800 0 0 0 0 0 0 0 0 0 TIMING: 110800 CPU: 444.414, 0.00395278/step Wall: 444.414, 0.00395278/step, 0.000219599 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 110800 539.7359 1615.5014 1945.6807 89.0947 -15.8041 -1061.9024 138.3663 0.0000 2223.1369 5473.8095 245.5517 3250.6725 5501.7157 245.2530 PRESSURE: 110840 0 0 0 0 0 0 0 0 0 GPRESSURE: 110840 0 0 0 0 0 0 0 0 0 PRESSAVG: 110840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110840 0 0 0 0 0 0 0 0 0 TIMING: 110840 CPU: 444.572, 0.0039551/step Wall: 444.572, 0.0039551/step, 0.000175782 hours remaining, 109.558594 MB of memory in use. ENERGY: 110840 548.5185 1579.8890 1962.2768 85.4133 -15.7258 -1101.7522 133.5973 0.0000 2274.3903 5466.6072 251.2127 3192.2169 5497.4835 244.4320 PRESSURE: 110880 0 0 0 0 0 0 0 0 0 GPRESSURE: 110880 0 0 0 0 0 0 0 0 0 PRESSAVG: 110880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110880 0 0 0 0 0 0 0 0 0 TIMING: 110880 CPU: 444.73, 0.0039498/step Wall: 444.73, 0.0039498/step, 0.00013166 hours remaining, 109.558594 MB of memory in use. ENERGY: 110880 565.1290 1646.9645 1954.4729 85.4889 -16.0606 -1097.4995 138.4580 0.0000 2209.0291 5485.9824 243.9934 3276.9533 5510.6657 245.4074 PRESSURE: 110920 0 0 0 0 0 0 0 0 0 GPRESSURE: 110920 0 0 0 0 0 0 0 0 0 PRESSAVG: 110920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110920 0 0 0 0 0 0 0 0 0 TIMING: 110920 CPU: 444.89, 0.00397875/step Wall: 444.89, 0.00397875/step, 8.84166e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 110920 562.1827 1587.2743 1957.4538 86.6206 -17.2710 -1060.0089 128.7713 0.0000 2221.0064 5466.0290 245.3163 3245.0226 5492.8397 244.6746 PRESSURE: 110960 0 0 0 0 0 0 0 0 0 GPRESSURE: 110960 0 0 0 0 0 0 0 0 0 PRESSAVG: 110960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 110960 0 0 0 0 0 0 0 0 0 TIMING: 110960 CPU: 445.048, 0.00395105/step Wall: 445.048, 0.00395105/step, 4.39005e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 110960 569.2402 1602.5070 1941.5793 86.0093 -17.7459 -1075.9061 132.6912 0.0000 2201.1210 5439.4959 243.1199 3238.3749 5466.3915 244.4976 PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 PRESSAVG: 111000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111000 0 0 0 0 0 0 0 0 0 TIMING: 111000 CPU: 445.205, 0.00394543/step Wall: 445.205, 0.00394543/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 111000 540.8609 1619.0301 1976.6597 88.1924 -17.1784 -1103.8683 139.6792 0.0000 2176.9676 5420.3431 240.4521 3243.3755 5447.2121 243.2992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 111000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 111000 WRITING COORDINATES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 111000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 244 TCL: Running for 600 steps PRESSURE: 111000 0 0 0 0 0 0 0 0 0 GPRESSURE: 111000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 111000 540.8609 1619.0301 1976.6597 88.1924 -17.1784 -1103.8683 139.6792 0.0000 2176.9340 5420.3095 240.4484 3243.3755 5447.0020 240.4484 PRESSURE: 111040 0 0 0 0 0 0 0 0 0 GPRESSURE: 111040 0 0 0 0 0 0 0 0 0 PRESSAVG: 111040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111040 CPU: 445.398, 0.00395074/step Wall: 445.398, 0.00395074/step, 0.00061456 hours remaining, 109.558594 MB of memory in use. ENERGY: 111040 561.4639 1630.0466 1976.1036 85.8510 -16.7736 -1102.7565 146.4940 0.0000 2137.3256 5417.7546 236.0736 3280.4290 5441.1612 241.6591 PRESSURE: 111080 0 0 0 0 0 0 0 0 0 GPRESSURE: 111080 0 0 0 0 0 0 0 0 0 PRESSAVG: 111080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111080 CPU: 445.556, 0.00395263/step Wall: 445.556, 0.00395263/step, 0.000570935 hours remaining, 109.558594 MB of memory in use. ENERGY: 111080 545.5709 1638.8476 1958.8756 92.2823 -16.7178 -1140.7801 143.3736 0.0000 2190.3221 5411.7743 241.9272 3221.4521 5439.1393 241.6811 PRESSURE: 111120 0 0 0 0 0 0 0 0 0 GPRESSURE: 111120 0 0 0 0 0 0 0 0 0 PRESSAVG: 111120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111120 CPU: 445.714, 0.00395103/step Wall: 445.714, 0.00395103/step, 0.000526803 hours remaining, 109.558594 MB of memory in use. ENERGY: 111120 549.6126 1593.0751 1961.4825 92.9582 -16.2323 -1104.1003 144.4440 0.0000 2192.3067 5413.5466 242.1464 3221.2398 5440.3497 241.3220 PRESSURE: 111160 0 0 0 0 0 0 0 0 0 GPRESSURE: 111160 0 0 0 0 0 0 0 0 0 PRESSAVG: 111160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111160 CPU: 445.873, 0.003977/step Wall: 445.873, 0.003977/step, 0.000486078 hours remaining, 109.558594 MB of memory in use. ENERGY: 111160 532.7296 1627.6240 1952.4956 77.2402 -16.6576 -1083.2779 139.8538 0.0000 2207.9504 5437.9581 243.8743 3230.0077 5465.9705 242.4190 PRESSURE: 111200 0 0 0 0 0 0 0 0 0 GPRESSURE: 111200 0 0 0 0 0 0 0 0 0 PRESSAVG: 111200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111200 CPU: 446.031, 0.0039532/step Wall: 446.031, 0.0039532/step, 0.000439245 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111200 585.8977 1611.3904 1952.9224 90.2672 -17.0876 -1113.7242 129.8042 0.0000 2201.2088 5440.6791 243.1296 3239.4702 5467.5516 242.8103 PRESSURE: 111240 0 0 0 0 0 0 0 0 0 GPRESSURE: 111240 0 0 0 0 0 0 0 0 0 PRESSAVG: 111240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111240 CPU: 446.189, 0.0039502/step Wall: 446.189, 0.0039502/step, 0.00039502 hours remaining, 109.558594 MB of memory in use. ENERGY: 111240 542.5434 1622.4847 1957.5055 81.1589 -16.0649 -1077.1022 138.5317 0.0000 2211.3013 5460.3583 244.2444 3249.0571 5488.5644 242.6206 PRESSURE: 111280 0 0 0 0 0 0 0 0 0 GPRESSURE: 111280 0 0 0 0 0 0 0 0 0 PRESSAVG: 111280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111280 CPU: 446.347, 0.003949/step Wall: 446.347, 0.003949/step, 0.000351023 hours remaining, 109.558594 MB of memory in use. ENERGY: 111280 546.2744 1618.1433 1974.1172 89.5783 -15.2711 -1107.6040 153.9708 0.0000 2217.1982 5476.4070 244.8957 3259.2088 5503.5626 243.9191 PRESSURE: 111320 0 0 0 0 0 0 0 0 0 GPRESSURE: 111320 0 0 0 0 0 0 0 0 0 PRESSAVG: 111320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111320 CPU: 446.506, 0.0039558/step Wall: 446.506, 0.0039558/step, 0.000307673 hours remaining, 109.558594 MB of memory in use. ENERGY: 111320 572.5349 1595.9063 1943.7536 84.5481 -15.6300 -1093.6310 151.4667 0.0000 2227.1323 5466.0808 245.9930 3238.9485 5494.6249 243.5106 PRESSURE: 111360 0 0 0 0 0 0 0 0 0 GPRESSURE: 111360 0 0 0 0 0 0 0 0 0 PRESSAVG: 111360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111360 CPU: 446.664, 0.00395135/step Wall: 446.664, 0.00395135/step, 0.000263423 hours remaining, 109.558594 MB of memory in use. ENERGY: 111360 541.9502 1615.2448 1963.0073 88.3158 -16.7441 -1092.0835 140.3990 0.0000 2235.7809 5475.8704 246.9482 3240.0895 5502.7066 244.8678 PRESSURE: 111400 0 0 0 0 0 0 0 0 0 GPRESSURE: 111400 0 0 0 0 0 0 0 0 0 PRESSAVG: 111400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111400 0 0 0 0 0 0 0 0 0 TIMING: 111400 CPU: 446.822, 0.00395115/step Wall: 446.822, 0.00395115/step, 0.000219508 hours remaining, 109.558594 MB of memory in use. ENERGY: 111400 544.2739 1587.4594 1943.8134 88.5532 -17.4064 -1076.7198 127.0442 0.0000 2244.7450 5441.7629 247.9383 3197.0179 5470.9417 244.7728 PRESSURE: 111440 0 0 0 0 0 0 0 0 0 GPRESSURE: 111440 0 0 0 0 0 0 0 0 0 PRESSAVG: 111440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111440 0 0 0 0 0 0 0 0 0 TIMING: 111440 CPU: 446.981, 0.00397863/step Wall: 446.981, 0.00397863/step, 0.000176828 hours remaining, 109.558594 MB of memory in use. ENERGY: 111440 560.2892 1576.1255 1948.1497 89.3678 -16.3141 -1078.1401 137.4663 0.0000 2225.9849 5442.9291 245.8662 3216.9442 5473.4529 244.4771 PRESSURE: 111480 0 0 0 0 0 0 0 0 0 GPRESSURE: 111480 0 0 0 0 0 0 0 0 0 PRESSAVG: 111480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111480 0 0 0 0 0 0 0 0 0 TIMING: 111480 CPU: 447.139, 0.00394835/step Wall: 447.139, 0.00394835/step, 0.000131612 hours remaining, 109.558594 MB of memory in use. ENERGY: 111480 579.6022 1614.1112 1970.9611 87.7751 -15.6701 -1125.9088 140.1599 0.0000 2196.2550 5447.2856 242.5825 3251.0306 5473.6205 242.6917 PRESSURE: 111520 0 0 0 0 0 0 0 0 0 GPRESSURE: 111520 0 0 0 0 0 0 0 0 0 PRESSAVG: 111520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111520 0 0 0 0 0 0 0 0 0 TIMING: 111520 CPU: 447.297, 0.0039458/step Wall: 447.297, 0.0039458/step, 8.76844e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 111520 542.7045 1639.8482 1935.0597 97.3279 -15.7379 -1102.5937 143.3426 0.0000 2191.4190 5431.3703 242.0483 3239.9513 5457.7443 243.7651 PRESSURE: 111560 0 0 0 0 0 0 0 0 0 GPRESSURE: 111560 0 0 0 0 0 0 0 0 0 PRESSAVG: 111560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111560 0 0 0 0 0 0 0 0 0 TIMING: 111560 CPU: 447.455, 0.0039484/step Wall: 447.455, 0.0039484/step, 4.38711e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 111560 548.7586 1607.9764 1975.1877 96.2276 -16.6038 -1097.0196 137.3317 0.0000 2185.6704 5437.5290 241.4134 3251.8586 5462.5195 242.7993 PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 PRESSAVG: 111600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111600 0 0 0 0 0 0 0 0 0 TIMING: 111600 CPU: 447.613, 0.00394807/step Wall: 447.613, 0.00394807/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111600 576.1380 1617.3357 1962.3209 90.9133 -16.4987 -1096.8805 142.3287 0.0000 2158.8396 5434.4969 238.4498 3275.6573 5459.1571 242.5300 TCL: Setting parameter langevintemp to 245 TCL: Running for 600 steps PRESSURE: 111600 0 0 0 0 0 0 0 0 0 GPRESSURE: 111600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 111600 576.1380 1617.3357 1962.3209 90.9133 -16.4987 -1096.8805 142.3287 0.0000 2158.8069 5434.4642 238.4462 3275.6573 5458.9987 238.4462 PRESSURE: 111640 0 0 0 0 0 0 0 0 0 GPRESSURE: 111640 0 0 0 0 0 0 0 0 0 PRESSAVG: 111640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111640 CPU: 447.776, 0.00394682/step Wall: 447.776, 0.00394682/step, 0.00061395 hours remaining, 109.558594 MB of memory in use. ENERGY: 111640 549.8100 1633.6616 1945.4016 86.3506 -15.4579 -1086.9151 141.4797 0.0000 2203.2294 5457.5600 243.3528 3254.3306 5482.4139 243.5246 PRESSURE: 111680 0 0 0 0 0 0 0 0 0 GPRESSURE: 111680 0 0 0 0 0 0 0 0 0 PRESSAVG: 111680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111680 CPU: 447.935, 0.0039762/step Wall: 447.935, 0.00397618/step, 0.000574337 hours remaining, 109.558594 MB of memory in use. ENERGY: 111680 581.0894 1677.9423 1949.7707 97.3703 -15.0557 -1100.6628 130.2615 0.0000 2144.3702 5465.0860 236.8517 3320.7158 5488.7977 244.8435 PRESSURE: 111720 0 0 0 0 0 0 0 0 0 GPRESSURE: 111720 0 0 0 0 0 0 0 0 0 PRESSAVG: 111720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111720 CPU: 448.093, 0.0039542/step Wall: 448.093, 0.00395423/step, 0.00052723 hours remaining, 109.558594 MB of memory in use. ENERGY: 111720 576.9634 1645.8581 1948.8489 80.4979 -14.9257 -1083.0707 125.9903 0.0000 2206.8698 5487.0319 243.7549 3280.1621 5510.6420 245.4942 PRESSURE: 111760 0 0 0 0 0 0 0 0 0 GPRESSURE: 111760 0 0 0 0 0 0 0 0 0 PRESSAVG: 111760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111760 CPU: 448.251, 0.00395152/step Wall: 448.251, 0.00395152/step, 0.000482964 hours remaining, 109.558594 MB of memory in use. ENERGY: 111760 533.0805 1673.2386 1959.9075 97.5265 -15.8556 -1090.7722 142.9220 0.0000 2189.5223 5489.5696 241.8388 3300.0472 5514.7039 246.2971 PRESSURE: 111800 0 0 0 0 0 0 0 0 0 GPRESSURE: 111800 0 0 0 0 0 0 0 0 0 PRESSAVG: 111800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111800 CPU: 448.41, 0.0039536/step Wall: 448.41, 0.00395358/step, 0.000439286 hours remaining, 109.558594 MB of memory in use. ENERGY: 111800 577.8333 1628.8710 1967.2083 80.7545 -15.7055 -1115.7786 154.7496 0.0000 2216.0298 5493.9624 244.7667 3277.9326 5519.0067 245.7792 PRESSURE: 111840 0 0 0 0 0 0 0 0 0 GPRESSURE: 111840 0 0 0 0 0 0 0 0 0 PRESSAVG: 111840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111840 CPU: 448.568, 0.00395743/step Wall: 448.568, 0.00395745/step, 0.000395745 hours remaining, 109.558594 MB of memory in use. ENERGY: 111840 565.2064 1635.0084 1944.6795 84.1890 -15.5433 -1074.7416 146.0310 0.0000 2202.5885 5487.4180 243.2820 3284.8295 5515.4401 244.7242 PRESSURE: 111880 0 0 0 0 0 0 0 0 0 GPRESSURE: 111880 0 0 0 0 0 0 0 0 0 PRESSAVG: 111880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111880 CPU: 448.726, 0.0039513/step Wall: 448.726, 0.0039513/step, 0.000351227 hours remaining, 109.558594 MB of memory in use. ENERGY: 111880 534.4843 1652.3818 1946.9206 92.5717 -16.0162 -1111.4920 138.0506 0.0000 2252.4949 5489.3956 248.7943 3236.9006 5516.3832 247.1223 PRESSURE: 111920 0 0 0 0 0 0 0 0 0 GPRESSURE: 111920 0 0 0 0 0 0 0 0 0 PRESSAVG: 111920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111920 CPU: 448.885, 0.00398033/step Wall: 448.885, 0.00398033/step, 0.000309581 hours remaining, 109.558594 MB of memory in use. ENERGY: 111920 568.9481 1627.1497 1964.5067 88.6133 -14.8916 -1124.6897 134.4208 0.0000 2250.5525 5494.6097 248.5798 3244.0572 5521.3555 245.5498 PRESSURE: 111960 0 0 0 0 0 0 0 0 0 GPRESSURE: 111960 0 0 0 0 0 0 0 0 0 PRESSAVG: 111960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 111960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 111960 CPU: 449.043, 0.0039512/step Wall: 449.043, 0.0039512/step, 0.000263413 hours remaining, 109.558594 MB of memory in use. ENERGY: 111960 569.2746 1578.5626 1966.3578 91.1929 -14.2972 -1082.7759 133.5204 0.0000 2243.3460 5485.1814 247.7838 3241.8354 5512.9012 246.5269 PRESSURE: 112000 0 0 0 0 0 0 0 0 0 GPRESSURE: 112000 0 0 0 0 0 0 0 0 0 PRESSAVG: 112000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112000 0 0 0 0 0 0 0 0 0 TIMING: 112000 CPU: 449.201, 0.0039554/step Wall: 449.201, 0.0039554/step, 0.000219744 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112000 558.9160 1648.9971 1993.0697 81.2187 -15.0642 -1107.4017 142.6381 0.0000 2190.2916 5492.6653 241.9238 3302.3737 5517.3714 245.4281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 112000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 112000 WRITING COORDINATES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 112000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 112040 0 0 0 0 0 0 0 0 0 GPRESSURE: 112040 0 0 0 0 0 0 0 0 0 PRESSAVG: 112040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112040 0 0 0 0 0 0 0 0 0 TIMING: 112040 CPU: 449.392, 0.00477503/step Wall: 449.392, 0.00477503/step, 0.000212224 hours remaining, 109.558594 MB of memory in use. ENERGY: 112040 567.4603 1654.8513 1961.9026 97.5978 -15.1986 -1099.8306 125.8012 0.0000 2233.4690 5526.0531 246.6929 3292.5841 5551.5460 245.9519 PRESSURE: 112080 0 0 0 0 0 0 0 0 0 GPRESSURE: 112080 0 0 0 0 0 0 0 0 0 PRESSAVG: 112080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112080 0 0 0 0 0 0 0 0 0 TIMING: 112080 CPU: 449.551, 0.0039547/step Wall: 449.551, 0.0039547/step, 0.000131823 hours remaining, 109.558594 MB of memory in use. ENERGY: 112080 561.9478 1634.4743 1940.1864 97.0478 -15.9585 -1097.5867 132.8900 0.0000 2281.6398 5534.6410 252.0135 3253.0011 5559.5735 249.2474 LDB: ============= START OF LOAD BALANCING ============== 452.08 LDB: ============== END OF LOAD BALANCING =============== 452.08 LDB: =============== DONE WITH MIGRATION ================ 452.08 PRESSURE: 112120 0 0 0 0 0 0 0 0 0 GPRESSURE: 112120 0 0 0 0 0 0 0 0 0 PRESSAVG: 112120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112120 0 0 0 0 0 0 0 0 0 TIMING: 112120 CPU: 449.709, 0.00395623/step Wall: 449.709, 0.00395623/step, 8.79162e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 112120 548.5545 1670.7396 1969.2799 85.4796 -14.9951 -1103.7951 143.2849 0.0000 2223.7614 5522.3098 245.6206 3298.5483 5551.3161 247.0534 PRESSURE: 112160 0 0 0 0 0 0 0 0 0 GPRESSURE: 112160 0 0 0 0 0 0 0 0 0 PRESSAVG: 112160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112160 0 0 0 0 0 0 0 0 0 TIMING: 112160 CPU: 449.868, 0.00398422/step Wall: 449.868, 0.00398422/step, 4.42692e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 112160 566.7549 1653.2591 1950.5885 86.1140 -14.5594 -1087.7292 134.1694 0.0000 2221.1559 5509.7531 245.3329 3288.5972 5534.6555 246.8631 PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 PRESSAVG: 112200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112200 0 0 0 0 0 0 0 0 0 TIMING: 112200 CPU: 450.026, 0.00395262/step Wall: 450.026, 0.00395262/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 112200 540.8423 1637.9035 1943.1288 84.1891 -15.7316 -1079.2075 128.1752 0.0000 2273.3380 5512.6378 251.0965 3239.2999 5539.5762 247.6041 TCL: Setting parameter langevintemp to 246 TCL: Running for 600 steps PRESSURE: 112200 0 0 0 0 0 0 0 0 0 GPRESSURE: 112200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 112200 540.8423 1637.9035 1943.1288 84.1891 -15.7316 -1079.2075 128.1752 0.0000 2273.3066 5512.6065 251.0931 3239.2999 5541.2811 251.0931 LDB: ============= START OF LOAD BALANCING ============== 452.479 LDB: ============== END OF LOAD BALANCING =============== 452.479 LDB: =============== DONE WITH MIGRATION ================ 452.479 PRESSURE: 112240 0 0 0 0 0 0 0 0 0 GPRESSURE: 112240 0 0 0 0 0 0 0 0 0 PRESSAVG: 112240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112240 CPU: 450.19, 0.0039569/step Wall: 450.19, 0.00395688/step, 0.000615514 hours remaining, 109.558594 MB of memory in use. ENERGY: 112240 557.9560 1624.8205 1972.5990 77.4144 -15.0233 -1075.2739 134.2453 0.0000 2248.1586 5524.8966 248.3154 3276.7380 5553.5786 248.0108 PRESSURE: 112280 0 0 0 0 0 0 0 0 0 GPRESSURE: 112280 0 0 0 0 0 0 0 0 0 PRESSAVG: 112280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112280 CPU: 450.348, 0.00395128/step Wall: 450.348, 0.0039513/step, 0.000570743 hours remaining, 109.558594 MB of memory in use. ENERGY: 112280 571.5386 1609.2625 1964.6617 98.5583 -16.3118 -1107.4968 138.4400 0.0000 2256.1819 5514.8343 249.2016 3258.6525 5543.2373 246.7321 PRESSURE: 112320 0 0 0 0 0 0 0 0 0 GPRESSURE: 112320 0 0 0 0 0 0 0 0 0 PRESSAVG: 112320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112320 CPU: 450.506, 0.0039526/step Wall: 450.506, 0.0039526/step, 0.000527013 hours remaining, 109.558594 MB of memory in use. ENERGY: 112320 564.5564 1615.0450 1943.0988 82.7294 -16.5217 -1071.2721 146.0174 0.0000 2252.1704 5515.8237 248.7585 3263.6533 5545.1503 247.1684 PRESSURE: 112360 0 0 0 0 0 0 0 0 0 GPRESSURE: 112360 0 0 0 0 0 0 0 0 0 PRESSAVG: 112360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112360 CPU: 450.664, 0.00395157/step Wall: 450.664, 0.00395157/step, 0.00048297 hours remaining, 109.558594 MB of memory in use. ENERGY: 112360 578.2717 1660.5328 1960.2507 84.2352 -16.0808 -1112.1706 135.7128 0.0000 2226.0768 5516.8287 245.8764 3290.7519 5544.9455 246.7101 PRESSURE: 112400 0 0 0 0 0 0 0 0 0 GPRESSURE: 112400 0 0 0 0 0 0 0 0 0 PRESSAVG: 112400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112400 CPU: 450.822, 0.00394895/step Wall: 450.822, 0.00394895/step, 0.000438772 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112400 557.3246 1599.2442 1966.1905 84.7118 -15.3343 -1073.7232 137.1295 0.0000 2269.0655 5524.6086 250.6246 3255.5431 5552.9071 248.6159 PRESSURE: 112440 0 0 0 0 0 0 0 0 0 GPRESSURE: 112440 0 0 0 0 0 0 0 0 0 PRESSAVG: 112440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112440 CPU: 450.981, 0.0039736/step Wall: 450.981, 0.0039736/step, 0.00039736 hours remaining, 109.558594 MB of memory in use. ENERGY: 112440 573.3876 1634.4887 1968.1982 81.2329 -15.6721 -1094.3365 132.1875 0.0000 2225.2645 5504.7510 245.7867 3279.4864 5533.7359 248.0506 PRESSURE: 112480 0 0 0 0 0 0 0 0 0 GPRESSURE: 112480 0 0 0 0 0 0 0 0 0 PRESSAVG: 112480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112480 CPU: 451.139, 0.00395065/step Wall: 451.139, 0.00395065/step, 0.000351169 hours remaining, 109.558594 MB of memory in use. ENERGY: 112480 581.9621 1626.6978 1965.9292 96.2672 -15.8036 -1112.2731 131.8817 0.0000 2234.3849 5509.0462 246.7940 3274.6613 5533.5546 247.7152 PRESSURE: 112520 0 0 0 0 0 0 0 0 0 GPRESSURE: 112520 0 0 0 0 0 0 0 0 0 PRESSAVG: 112520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112520 CPU: 451.297, 0.00395105/step Wall: 451.297, 0.00395105/step, 0.000307304 hours remaining, 109.558594 MB of memory in use. ENERGY: 112520 585.1645 1637.2650 1980.1904 85.0909 -16.4165 -1088.6371 139.9446 0.0000 2215.6358 5538.2378 244.7232 3322.6019 5563.8651 248.3851 PRESSURE: 112560 0 0 0 0 0 0 0 0 0 GPRESSURE: 112560 0 0 0 0 0 0 0 0 0 PRESSAVG: 112560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112560 CPU: 451.456, 0.00395188/step Wall: 451.456, 0.00395188/step, 0.000263458 hours remaining, 109.558594 MB of memory in use. ENERGY: 112560 566.7602 1667.7119 1952.9227 87.8953 -14.7531 -1088.8695 146.9249 0.0000 2227.7933 5546.3858 246.0660 3318.5925 5571.8695 247.6723 PRESSURE: 112600 0 0 0 0 0 0 0 0 0 GPRESSURE: 112600 0 0 0 0 0 0 0 0 0 PRESSAVG: 112600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112600 0 0 0 0 0 0 0 0 0 TIMING: 112600 CPU: 451.614, 0.00395277/step Wall: 451.614, 0.00395277/step, 0.000219598 hours remaining, 109.558594 MB of memory in use. ENERGY: 112600 601.8130 1611.7350 1954.8792 83.4263 -15.8699 -1124.6023 140.5816 0.0000 2290.8022 5542.7651 253.0255 3251.9629 5572.1117 249.7090 PRESSURE: 112640 0 0 0 0 0 0 0 0 0 GPRESSURE: 112640 0 0 0 0 0 0 0 0 0 PRESSAVG: 112640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112640 0 0 0 0 0 0 0 0 0 TIMING: 112640 CPU: 451.772, 0.00395125/step Wall: 451.772, 0.00395125/step, 0.000175611 hours remaining, 109.558594 MB of memory in use. ENERGY: 112640 544.1541 1612.2909 1955.9766 105.7706 -15.9322 -1061.9471 144.5715 0.0000 2249.7379 5534.6223 248.4898 3284.8844 5564.9182 249.0907 PRESSURE: 112680 0 0 0 0 0 0 0 0 0 GPRESSURE: 112680 0 0 0 0 0 0 0 0 0 PRESSAVG: 112680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112680 0 0 0 0 0 0 0 0 0 TIMING: 112680 CPU: 451.931, 0.00397832/step Wall: 451.931, 0.00397832/step, 0.000132611 hours remaining, 109.558594 MB of memory in use. ENERGY: 112680 571.1979 1659.0530 1953.4072 80.4451 -16.4515 -1108.5959 148.0900 0.0000 2262.5405 5549.6863 249.9039 3287.1458 5578.4555 248.8304 PRESSURE: 112720 0 0 0 0 0 0 0 0 0 GPRESSURE: 112720 0 0 0 0 0 0 0 0 0 PRESSAVG: 112720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112720 0 0 0 0 0 0 0 0 0 TIMING: 112720 CPU: 452.089, 0.00395077/step Wall: 452.089, 0.00395077/step, 8.7795e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 112720 582.3331 1659.0055 1972.4554 89.3978 -15.3451 -1096.9341 140.7599 0.0000 2208.2262 5539.8986 243.9047 3331.6724 5566.7844 246.6441 PRESSURE: 112760 0 0 0 0 0 0 0 0 0 GPRESSURE: 112760 0 0 0 0 0 0 0 0 0 PRESSAVG: 112760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112760 0 0 0 0 0 0 0 0 0 TIMING: 112760 CPU: 452.247, 0.00395033/step Wall: 452.247, 0.00395033/step, 4.38925e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 112760 527.5455 1640.1878 1967.9552 89.6654 -15.3641 -1084.2815 149.6051 0.0000 2276.2719 5551.5855 251.4206 3275.3136 5581.8359 249.2312 PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 PRESSAVG: 112800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112800 0 0 0 0 0 0 0 0 0 TIMING: 112800 CPU: 452.405, 0.00394565/step Wall: 452.405, 0.00394565/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112800 565.0128 1631.2746 1957.6677 91.1908 -15.9152 -1094.7768 156.0192 0.0000 2253.0899 5543.5629 248.8601 3290.4730 5572.2253 248.3380 TCL: Setting parameter langevintemp to 247 TCL: Running for 600 steps PRESSURE: 112800 0 0 0 0 0 0 0 0 0 GPRESSURE: 112800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 112800 565.0128 1631.2746 1957.6677 91.1908 -15.9152 -1094.7768 156.0192 0.0000 2253.0536 5543.5266 248.8560 3290.4730 5571.6826 248.8560 PRESSURE: 112840 0 0 0 0 0 0 0 0 0 GPRESSURE: 112840 0 0 0 0 0 0 0 0 0 PRESSAVG: 112840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112840 CPU: 452.569, 0.0039562/step Wall: 452.569, 0.00395622/step, 0.000615412 hours remaining, 109.558594 MB of memory in use. ENERGY: 112840 562.2859 1657.4629 1964.3802 91.1684 -16.0241 -1116.6932 142.2635 0.0000 2253.1677 5538.0112 248.8686 3284.8435 5565.2602 248.2910 PRESSURE: 112880 0 0 0 0 0 0 0 0 0 GPRESSURE: 112880 0 0 0 0 0 0 0 0 0 PRESSAVG: 112880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112880 CPU: 452.727, 0.00395362/step Wall: 452.727, 0.00395362/step, 0.000571079 hours remaining, 109.558594 MB of memory in use. ENERGY: 112880 554.3514 1638.5924 1949.3022 92.5797 -16.1081 -1094.9839 137.6715 0.0000 2289.6368 5551.0420 252.8968 3261.4052 5579.7194 249.5552 PRESSURE: 112920 0 0 0 0 0 0 0 0 0 GPRESSURE: 112920 0 0 0 0 0 0 0 0 0 PRESSAVG: 112920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112920 CPU: 452.886, 0.00397928/step Wall: 452.886, 0.00397928/step, 0.00053057 hours remaining, 109.558594 MB of memory in use. ENERGY: 112920 603.5216 1693.0903 1945.5115 80.1677 -16.3928 -1106.7919 140.8172 0.0000 2194.8253 5534.7488 242.4246 3339.9235 5560.0228 249.6599 PRESSURE: 112960 0 0 0 0 0 0 0 0 0 GPRESSURE: 112960 0 0 0 0 0 0 0 0 0 PRESSAVG: 112960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 112960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 112960 CPU: 453.044, 0.00395042/step Wall: 453.044, 0.00395042/step, 0.000482829 hours remaining, 109.558594 MB of memory in use. ENERGY: 112960 551.4787 1648.3166 1959.2451 79.2761 -16.7305 -1077.1296 140.8186 0.0000 2227.5522 5512.8271 246.0393 3285.2749 5539.9844 247.7736 PRESSURE: 113000 0 0 0 0 0 0 0 0 0 GPRESSURE: 113000 0 0 0 0 0 0 0 0 0 PRESSAVG: 113000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113000 CPU: 453.202, 0.00395475/step Wall: 453.202, 0.00395475/step, 0.000439417 hours remaining, 109.558594 MB of memory in use. ENERGY: 113000 541.9689 1627.7593 1961.0964 79.6381 -15.8825 -1075.3509 141.3428 0.0000 2267.5926 5528.1646 250.4619 3260.5721 5555.4911 246.5999 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 113000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 113000 WRITING COORDINATES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 113000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 113040 0 0 0 0 0 0 0 0 0 GPRESSURE: 113040 0 0 0 0 0 0 0 0 0 PRESSAVG: 113040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113040 CPU: 453.394, 0.00478603/step Wall: 453.394, 0.00478603/step, 0.000478603 hours remaining, 109.558594 MB of memory in use. ENERGY: 113040 544.8164 1623.4140 1987.1941 95.0464 -15.8558 -1103.8529 142.3672 0.0000 2233.6747 5506.8042 246.7156 3273.1295 5536.1039 248.0090 PRESSURE: 113080 0 0 0 0 0 0 0 0 0 GPRESSURE: 113080 0 0 0 0 0 0 0 0 0 PRESSAVG: 113080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113080 CPU: 453.552, 0.0039533/step Wall: 453.552, 0.0039533/step, 0.000351405 hours remaining, 109.558594 MB of memory in use. ENERGY: 113080 573.1677 1624.7224 1968.4958 86.1160 -15.7954 -1104.7698 140.3805 0.0000 2216.0271 5488.3443 244.7664 3272.3172 5515.8228 246.6193 PRESSURE: 113120 0 0 0 0 0 0 0 0 0 GPRESSURE: 113120 0 0 0 0 0 0 0 0 0 PRESSAVG: 113120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113120 CPU: 453.71, 0.0039542/step Wall: 453.71, 0.0039542/step, 0.000307549 hours remaining, 109.558594 MB of memory in use. ENERGY: 113120 562.0059 1686.5505 1935.3420 83.5807 -15.8982 -1114.0863 134.9407 0.0000 2210.8149 5483.2503 244.1907 3272.4354 5509.2647 245.7995 PRESSURE: 113160 0 0 0 0 0 0 0 0 0 GPRESSURE: 113160 0 0 0 0 0 0 0 0 0 PRESSAVG: 113160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113160 CPU: 453.869, 0.00397953/step Wall: 453.869, 0.0039795/step, 0.0002653 hours remaining, 109.558594 MB of memory in use. ENERGY: 113160 545.3093 1651.1889 1945.0908 82.1544 -15.9284 -1092.1296 128.8162 0.0000 2224.2912 5468.7929 245.6792 3244.5017 5495.8843 244.4780 PRESSURE: 113200 0 0 0 0 0 0 0 0 0 GPRESSURE: 113200 0 0 0 0 0 0 0 0 0 PRESSAVG: 113200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113200 0 0 0 0 0 0 0 0 0 TIMING: 113200 CPU: 454.027, 0.00395203/step Wall: 454.027, 0.00395205/step, 0.000219558 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113200 578.7262 1633.6753 1968.2410 82.8783 -16.2461 -1101.3932 135.7796 0.0000 2168.3800 5450.0410 239.5036 3281.6610 5475.5252 245.1290 PRESSURE: 113240 0 0 0 0 0 0 0 0 0 GPRESSURE: 113240 0 0 0 0 0 0 0 0 0 PRESSAVG: 113240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113240 0 0 0 0 0 0 0 0 0 TIMING: 113240 CPU: 454.185, 0.00395137/step Wall: 454.185, 0.00395137/step, 0.000175616 hours remaining, 109.558594 MB of memory in use. ENERGY: 113240 564.2724 1616.9096 1971.5445 76.3208 -14.9800 -1074.5907 151.9424 0.0000 2171.8321 5463.2510 239.8849 3291.4189 5487.6515 242.6569 PRESSURE: 113280 0 0 0 0 0 0 0 0 0 GPRESSURE: 113280 0 0 0 0 0 0 0 0 0 PRESSAVG: 113280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113280 0 0 0 0 0 0 0 0 0 TIMING: 113280 CPU: 454.343, 0.00394815/step Wall: 454.343, 0.00394815/step, 0.000131605 hours remaining, 109.558594 MB of memory in use. ENERGY: 113280 548.9331 1606.7710 1954.8524 83.0198 -14.8473 -1105.8496 149.9772 0.0000 2226.6820 5449.5386 245.9432 3222.8566 5477.4249 244.2504 PRESSURE: 113320 0 0 0 0 0 0 0 0 0 GPRESSURE: 113320 0 0 0 0 0 0 0 0 0 PRESSAVG: 113320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113320 0 0 0 0 0 0 0 0 0 TIMING: 113320 CPU: 454.501, 0.0039532/step Wall: 454.501, 0.0039532/step, 8.78489e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 113320 564.3521 1638.1906 1947.5478 81.0404 -15.6091 -1102.8970 143.2979 0.0000 2200.0801 5456.0027 243.0050 3255.9226 5481.0890 243.4277 PRESSURE: 113360 0 0 0 0 0 0 0 0 0 GPRESSURE: 113360 0 0 0 0 0 0 0 0 0 PRESSAVG: 113360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113360 0 0 0 0 0 0 0 0 0 TIMING: 113360 CPU: 454.659, 0.00395482/step Wall: 454.659, 0.00395482/step, 4.39425e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 113360 552.9473 1681.9473 1951.1919 83.0472 -15.3916 -1144.7580 138.8371 0.0000 2222.2709 5470.0921 245.4560 3247.8212 5495.6814 245.2650 PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 PRESSAVG: 113400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113400 0 0 0 0 0 0 0 0 0 TIMING: 113400 CPU: 454.817, 0.00394748/step Wall: 454.817, 0.00394748/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 113400 560.7709 1633.7318 1972.3300 80.1426 -14.9926 -1082.2129 132.5202 0.0000 2173.5600 5455.8500 240.0758 3282.2900 5480.5837 244.0545 TCL: Setting parameter langevintemp to 248 TCL: Running for 600 steps PRESSURE: 113400 0 0 0 0 0 0 0 0 0 GPRESSURE: 113400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 113400 560.7709 1633.7318 1972.3300 80.1426 -14.9926 -1082.2129 132.5202 0.0000 2173.5292 5455.8192 240.0724 3282.2900 5481.7061 240.0724 PRESSURE: 113440 0 0 0 0 0 0 0 0 0 GPRESSURE: 113440 0 0 0 0 0 0 0 0 0 PRESSAVG: 113440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113440 CPU: 454.982, 0.00397575/step Wall: 454.982, 0.00397577/step, 0.000618454 hours remaining, 109.558594 MB of memory in use. ENERGY: 113440 566.0036 1611.1155 1962.3210 82.6955 -15.0009 -1116.1393 133.0029 0.0000 2236.2330 5460.2314 246.9982 3223.9984 5488.2797 244.0661 PRESSURE: 113480 0 0 0 0 0 0 0 0 0 GPRESSURE: 113480 0 0 0 0 0 0 0 0 0 PRESSAVG: 113480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113480 CPU: 455.14, 0.00395135/step Wall: 455.14, 0.00395135/step, 0.000570751 hours remaining, 109.558594 MB of memory in use. ENERGY: 113480 559.1659 1634.1821 1982.2993 86.1705 -15.0156 -1114.3786 145.8148 0.0000 2188.2135 5466.4519 241.6943 3278.2384 5496.1599 243.6269 PRESSURE: 113520 0 0 0 0 0 0 0 0 0 GPRESSURE: 113520 0 0 0 0 0 0 0 0 0 PRESSAVG: 113520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113520 CPU: 455.298, 0.00395243/step Wall: 455.298, 0.00395243/step, 0.00052699 hours remaining, 109.558594 MB of memory in use. ENERGY: 113520 566.0743 1599.3812 1964.9863 85.3405 -15.6733 -1107.5670 134.4542 0.0000 2224.0020 5450.9982 245.6472 3226.9962 5479.5104 244.1913 PRESSURE: 113560 0 0 0 0 0 0 0 0 0 GPRESSURE: 113560 0 0 0 0 0 0 0 0 0 PRESSAVG: 113560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113560 CPU: 455.456, 0.00394955/step Wall: 455.456, 0.00394955/step, 0.000482722 hours remaining, 109.558594 MB of memory in use. ENERGY: 113560 571.8355 1620.2597 1950.8848 84.2928 -16.0422 -1099.8824 137.7420 0.0000 2214.1247 5463.2149 244.5562 3249.0902 5492.2115 243.9008 PRESSURE: 113600 0 0 0 0 0 0 0 0 0 GPRESSURE: 113600 0 0 0 0 0 0 0 0 0 PRESSAVG: 113600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113600 CPU: 455.614, 0.00395427/step Wall: 455.614, 0.00395427/step, 0.000439364 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 113600 574.7893 1624.6277 1963.6178 80.8611 -16.1893 -1120.3718 140.7599 0.0000 2215.3708 5463.4655 244.6939 3248.0947 5491.7556 244.7477 PRESSURE: 113640 0 0 0 0 0 0 0 0 0 GPRESSURE: 113640 0 0 0 0 0 0 0 0 0 PRESSAVG: 113640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113640 CPU: 455.772, 0.0039497/step Wall: 455.772, 0.00394968/step, 0.000394968 hours remaining, 109.558594 MB of memory in use. ENERGY: 113640 596.4609 1609.4011 1935.1230 97.4845 -15.9673 -1103.4792 139.0017 0.0000 2208.0198 5466.0444 243.8819 3258.0246 5491.7465 244.1948 PRESSURE: 113680 0 0 0 0 0 0 0 0 0 GPRESSURE: 113680 0 0 0 0 0 0 0 0 0 PRESSAVG: 113680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113680 CPU: 455.933, 0.00400875/step Wall: 455.933, 0.00400878/step, 0.000356336 hours remaining, 109.558594 MB of memory in use. ENERGY: 113680 565.5493 1639.2875 1944.4469 82.4786 -15.4318 -1104.8077 144.4913 0.0000 2207.6804 5463.6945 243.8445 3256.0141 5488.6573 244.0934 PRESSURE: 113720 0 0 0 0 0 0 0 0 0 GPRESSURE: 113720 0 0 0 0 0 0 0 0 0 PRESSAVG: 113720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113720 CPU: 456.091, 0.00395012/step Wall: 456.091, 0.00395012/step, 0.000307232 hours remaining, 109.558594 MB of memory in use. ENERGY: 113720 550.1501 1654.6667 1954.1351 90.2550 -16.7469 -1120.8866 139.3220 0.0000 2207.9696 5458.8650 243.8764 3250.8954 5485.0085 243.4558 PRESSURE: 113760 0 0 0 0 0 0 0 0 0 GPRESSURE: 113760 0 0 0 0 0 0 0 0 0 PRESSAVG: 113760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 113760 CPU: 456.249, 0.00395045/step Wall: 456.249, 0.00395045/step, 0.000263363 hours remaining, 109.558594 MB of memory in use. ENERGY: 113760 573.7585 1651.7941 1944.7864 84.9047 -16.6343 -1118.2182 146.3525 0.0000 2167.1585 5433.9022 239.3687 3266.7437 5458.1904 244.6288 PRESSURE: 113800 0 0 0 0 0 0 0 0 0 GPRESSURE: 113800 0 0 0 0 0 0 0 0 0 PRESSAVG: 113800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113800 0 0 0 0 0 0 0 0 0 TIMING: 113800 CPU: 456.407, 0.00394933/step Wall: 456.407, 0.00394933/step, 0.000219407 hours remaining, 109.558594 MB of memory in use. ENERGY: 113800 546.7365 1569.6348 1950.0644 83.1920 -15.9796 -1074.8631 134.1683 0.0000 2232.1846 5425.1379 246.5510 3192.9533 5453.5038 242.0827 PRESSURE: 113840 0 0 0 0 0 0 0 0 0 GPRESSURE: 113840 0 0 0 0 0 0 0 0 0 PRESSAVG: 113840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113840 0 0 0 0 0 0 0 0 0 TIMING: 113840 CPU: 456.565, 0.00395563/step Wall: 456.565, 0.00395563/step, 0.000175806 hours remaining, 109.558594 MB of memory in use. ENERGY: 113840 563.4445 1615.1396 1973.6577 88.7504 -15.5076 -1102.2220 142.9638 0.0000 2176.1340 5442.3602 240.3601 3266.2263 5468.9650 241.9980 PRESSURE: 113880 0 0 0 0 0 0 0 0 0 GPRESSURE: 113880 0 0 0 0 0 0 0 0 0 PRESSAVG: 113880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113880 0 0 0 0 0 0 0 0 0 TIMING: 113880 CPU: 456.723, 0.00395038/step Wall: 456.723, 0.00395038/step, 0.000131679 hours remaining, 109.558594 MB of memory in use. ENERGY: 113880 603.9125 1596.6429 1934.4154 91.5548 -15.7251 -1094.3286 134.7127 0.0000 2205.1231 5456.3077 243.5620 3251.1847 5481.3300 243.2620 PRESSURE: 113920 0 0 0 0 0 0 0 0 0 GPRESSURE: 113920 0 0 0 0 0 0 0 0 0 PRESSAVG: 113920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113920 0 0 0 0 0 0 0 0 0 TIMING: 113920 CPU: 456.882, 0.00396842/step Wall: 456.882, 0.00396842/step, 8.81872e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 113920 552.6912 1609.5105 1938.6308 97.9809 -15.4955 -1060.2277 128.1975 0.0000 2215.1550 5466.4428 244.6700 3251.2878 5495.9064 244.8968 PRESSURE: 113960 0 0 0 0 0 0 0 0 0 GPRESSURE: 113960 0 0 0 0 0 0 0 0 0 PRESSAVG: 113960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 113960 0 0 0 0 0 0 0 0 0 TIMING: 113960 CPU: 457.04, 0.00395115/step Wall: 457.04, 0.00395115/step, 4.39017e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 113960 566.7519 1628.4175 1970.3221 90.3672 -15.2156 -1115.1843 139.0395 0.0000 2204.3451 5468.8434 243.4761 3264.4983 5497.1779 244.6000 PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 PRESSAVG: 114000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114000 0 0 0 0 0 0 0 0 0 TIMING: 114000 CPU: 457.198, 0.0039463/step Wall: 457.198, 0.0039463/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 536.2439 1621.1335 1953.7822 83.1510 -15.5590 -1085.4930 140.1721 0.0000 2220.9086 5454.3392 245.3055 3233.4306 5482.4175 243.8392 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 114000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 114000 WRITING COORDINATES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 114000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 249 TCL: Running for 600 steps PRESSURE: 114000 0 0 0 0 0 0 0 0 0 GPRESSURE: 114000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114000 536.2439 1621.1335 1953.7822 83.1510 -15.5590 -1085.4930 140.1721 0.0000 2220.8763 5454.3069 245.3020 3233.4306 5482.2685 245.3020 PRESSURE: 114040 0 0 0 0 0 0 0 0 0 GPRESSURE: 114040 0 0 0 0 0 0 0 0 0 PRESSAVG: 114040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114040 CPU: 457.396, 0.00396905/step Wall: 457.396, 0.00396905/step, 0.000617408 hours remaining, 109.558594 MB of memory in use. ENERGY: 114040 552.8696 1633.9724 1967.3682 96.7815 -15.2710 -1126.0297 135.4975 0.0000 2219.7775 5464.9660 245.1806 3245.1885 5491.2457 245.8767 PRESSURE: 114080 0 0 0 0 0 0 0 0 0 GPRESSURE: 114080 0 0 0 0 0 0 0 0 0 PRESSAVG: 114080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114080 CPU: 457.554, 0.0039524/step Wall: 457.554, 0.0039524/step, 0.000570902 hours remaining, 109.558594 MB of memory in use. ENERGY: 114080 554.9555 1649.4648 1956.1628 83.0006 -16.0425 -1088.6328 134.5514 0.0000 2189.2325 5462.6923 241.8068 3273.4598 5488.0280 244.6938 PRESSURE: 114120 0 0 0 0 0 0 0 0 0 GPRESSURE: 114120 0 0 0 0 0 0 0 0 0 PRESSAVG: 114120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114120 CPU: 457.712, 0.00394753/step Wall: 457.712, 0.00394753/step, 0.000526337 hours remaining, 109.558594 MB of memory in use. ENERGY: 114120 553.4353 1657.2356 1963.3926 92.5522 -16.9644 -1085.6049 134.9642 0.0000 2174.8597 5473.8703 240.2193 3299.0106 5499.9982 244.1859 PRESSURE: 114160 0 0 0 0 0 0 0 0 0 GPRESSURE: 114160 0 0 0 0 0 0 0 0 0 PRESSAVG: 114160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114160 CPU: 457.87, 0.0039536/step Wall: 457.87, 0.0039536/step, 0.000483218 hours remaining, 109.558594 MB of memory in use. ENERGY: 114160 559.4076 1599.1035 1954.9904 78.9275 -16.2124 -1092.1128 148.3108 0.0000 2236.1415 5468.5560 246.9881 3232.4145 5495.9430 245.1718 PRESSURE: 114200 0 0 0 0 0 0 0 0 0 GPRESSURE: 114200 0 0 0 0 0 0 0 0 0 PRESSAVG: 114200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114200 CPU: 458.028, 0.0039575/step Wall: 458.028, 0.0039575/step, 0.000439722 hours remaining, 109.558594 MB of memory in use. ENERGY: 114200 551.9875 1677.5993 1942.7445 93.8500 -16.7482 -1128.6137 140.7254 0.0000 2198.9547 5460.4995 242.8807 3261.5448 5484.2507 244.5138 PRESSURE: 114240 0 0 0 0 0 0 0 0 0 GPRESSURE: 114240 0 0 0 0 0 0 0 0 0 PRESSAVG: 114240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114240 CPU: 458.186, 0.00395117/step Wall: 458.186, 0.00395117/step, 0.000395117 hours remaining, 109.558594 MB of memory in use. ENERGY: 114240 555.0366 1640.4567 1958.6245 90.7443 -16.7837 -1106.6916 144.0228 0.0000 2185.1734 5450.5829 241.3585 3265.4095 5476.3667 243.5902 PRESSURE: 114280 0 0 0 0 0 0 0 0 0 GPRESSURE: 114280 0 0 0 0 0 0 0 0 0 PRESSAVG: 114280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114280 CPU: 458.345, 0.0039697/step Wall: 458.345, 0.00396968/step, 0.00035286 hours remaining, 109.558594 MB of memory in use. ENERGY: 114280 586.9464 1605.2648 1943.2621 79.5915 -17.0372 -1091.2439 138.2562 0.0000 2206.6782 5451.7181 243.7338 3245.0399 5479.3339 242.7335 PRESSURE: 114320 0 0 0 0 0 0 0 0 0 GPRESSURE: 114320 0 0 0 0 0 0 0 0 0 PRESSAVG: 114320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114320 CPU: 458.504, 0.00397713/step Wall: 458.504, 0.00397715/step, 0.000309334 hours remaining, 109.558594 MB of memory in use. ENERGY: 114320 574.1288 1656.5273 1971.2802 84.7486 -16.5753 -1126.3928 136.4160 0.0000 2200.7660 5480.8989 243.0807 3280.1329 5507.5928 243.1477 PRESSURE: 114360 0 0 0 0 0 0 0 0 0 GPRESSURE: 114360 0 0 0 0 0 0 0 0 0 PRESSAVG: 114360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114360 CPU: 458.662, 0.00395257/step Wall: 458.662, 0.00395257/step, 0.000263505 hours remaining, 109.558594 MB of memory in use. ENERGY: 114360 556.5305 1583.3292 1971.0564 100.0902 -16.5338 -1096.5158 139.1597 0.0000 2275.8146 5512.9310 251.3701 3237.1165 5543.6971 245.5913 PRESSURE: 114400 0 0 0 0 0 0 0 0 0 GPRESSURE: 114400 0 0 0 0 0 0 0 0 0 PRESSAVG: 114400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114400 0 0 0 0 0 0 0 0 0 TIMING: 114400 CPU: 458.82, 0.00394865/step Wall: 458.82, 0.00394865/step, 0.00021937 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114400 573.5459 1614.3180 1967.9271 92.0003 -16.0297 -1107.1671 140.7238 0.0000 2249.3018 5514.6200 248.4416 3265.3182 5542.6759 246.2898 PRESSURE: 114440 0 0 0 0 0 0 0 0 0 GPRESSURE: 114440 0 0 0 0 0 0 0 0 0 PRESSAVG: 114440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114440 0 0 0 0 0 0 0 0 0 TIMING: 114440 CPU: 458.979, 0.00396752/step Wall: 458.979, 0.00396752/step, 0.000176334 hours remaining, 109.558594 MB of memory in use. ENERGY: 114440 582.9949 1652.0733 1970.9609 89.4949 -15.8193 -1111.1415 142.5045 0.0000 2218.0234 5529.0911 244.9869 3311.0677 5556.2079 247.0925 PRESSURE: 114480 0 0 0 0 0 0 0 0 0 GPRESSURE: 114480 0 0 0 0 0 0 0 0 0 PRESSAVG: 114480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114480 0 0 0 0 0 0 0 0 0 TIMING: 114480 CPU: 459.137, 0.00394935/step Wall: 459.137, 0.00394935/step, 0.000131645 hours remaining, 109.558594 MB of memory in use. ENERGY: 114480 609.0584 1633.9448 1976.0571 93.0583 -15.9019 -1125.9079 138.5777 0.0000 2221.5338 5530.4204 245.3746 3308.8866 5558.3688 247.0421 PRESSURE: 114520 0 0 0 0 0 0 0 0 0 GPRESSURE: 114520 0 0 0 0 0 0 0 0 0 PRESSAVG: 114520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114520 0 0 0 0 0 0 0 0 0 TIMING: 114520 CPU: 459.295, 0.00395105/step Wall: 459.295, 0.00395105/step, 8.78011e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 114520 563.2151 1641.1444 1978.1354 86.6035 -16.0770 -1098.2462 140.6790 0.0000 2230.3305 5525.7847 246.3462 3295.4542 5553.6243 247.7686 PRESSURE: 114560 0 0 0 0 0 0 0 0 0 GPRESSURE: 114560 0 0 0 0 0 0 0 0 0 PRESSAVG: 114560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114560 0 0 0 0 0 0 0 0 0 TIMING: 114560 CPU: 459.453, 0.00394912/step Wall: 459.453, 0.00394912/step, 4.38792e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 114560 583.3988 1653.6517 1976.4401 86.4682 -16.0880 -1113.7732 132.6486 0.0000 2213.0545 5515.8007 244.4380 3302.7462 5541.2624 247.1419 PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 PRESSAVG: 114600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114600 0 0 0 0 0 0 0 0 0 TIMING: 114600 CPU: 459.611, 0.00394945/step Wall: 459.611, 0.00394945/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 114600 584.9794 1610.4123 1976.8771 87.3553 -16.1660 -1107.6713 145.8294 0.0000 2222.5490 5504.1652 245.4867 3281.6162 5530.7219 246.7801 TCL: Setting parameter langevintemp to 250 TCL: Running for 600 steps PRESSURE: 114600 0 0 0 0 0 0 0 0 0 GPRESSURE: 114600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 114600 584.9794 1610.4123 1976.8771 87.3553 -16.1660 -1107.6713 145.8294 0.0000 2222.5141 5504.1304 245.4829 3281.6162 5532.5294 245.4829 PRESSURE: 114640 0 0 0 0 0 0 0 0 0 GPRESSURE: 114640 0 0 0 0 0 0 0 0 0 PRESSAVG: 114640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114640 CPU: 459.774, 0.00394938/step Wall: 459.774, 0.0039494/step, 0.000614352 hours remaining, 109.558594 MB of memory in use. ENERGY: 114640 584.8571 1630.9586 1963.8501 84.2025 -15.3472 -1116.8196 148.1602 0.0000 2247.9549 5527.8165 248.2929 3279.8617 5553.9259 247.4224 PRESSURE: 114680 0 0 0 0 0 0 0 0 0 GPRESSURE: 114680 0 0 0 0 0 0 0 0 0 PRESSAVG: 114680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114680 CPU: 459.933, 0.00396742/step Wall: 459.933, 0.00396742/step, 0.000573072 hours remaining, 109.558594 MB of memory in use. ENERGY: 114680 612.6379 1645.2940 1970.7251 94.6519 -15.6320 -1100.6857 138.0391 0.0000 2182.9371 5527.9673 241.1115 3345.0302 5552.8912 248.3560 PRESSURE: 114720 0 0 0 0 0 0 0 0 0 GPRESSURE: 114720 0 0 0 0 0 0 0 0 0 PRESSAVG: 114720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114720 CPU: 460.091, 0.00395038/step Wall: 460.091, 0.00395038/step, 0.000526717 hours remaining, 109.558594 MB of memory in use. ENERGY: 114720 585.3069 1649.9147 1968.7186 91.4210 -15.6563 -1093.1100 132.2673 0.0000 2199.3261 5518.1883 242.9217 3318.8622 5543.4103 247.7701 PRESSURE: 114760 0 0 0 0 0 0 0 0 0 GPRESSURE: 114760 0 0 0 0 0 0 0 0 0 PRESSAVG: 114760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114760 CPU: 460.249, 0.00395042/step Wall: 460.249, 0.00395042/step, 0.000482829 hours remaining, 109.558594 MB of memory in use. ENERGY: 114760 578.6406 1675.0588 1967.6448 75.7182 -16.3924 -1110.0583 134.3536 0.0000 2197.7474 5502.7128 242.7473 3304.9655 5529.3144 247.1154 PRESSURE: 114800 0 0 0 0 0 0 0 0 0 GPRESSURE: 114800 0 0 0 0 0 0 0 0 0 PRESSAVG: 114800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114800 CPU: 460.407, 0.00395103/step Wall: 460.407, 0.00395103/step, 0.000439003 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 114800 545.8666 1639.8666 1961.1627 89.0587 -17.0596 -1092.5705 133.5466 0.0000 2244.4394 5504.3106 247.9046 3259.8712 5534.1347 246.1450 PRESSURE: 114840 0 0 0 0 0 0 0 0 0 GPRESSURE: 114840 0 0 0 0 0 0 0 0 0 PRESSAVG: 114840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114840 CPU: 460.565, 0.0039586/step Wall: 460.565, 0.0039586/step, 0.00039586 hours remaining, 109.558594 MB of memory in use. ENERGY: 114840 588.4145 1645.9681 1975.9425 89.4344 -16.1975 -1077.0218 133.3054 0.0000 2193.9290 5533.7745 242.3256 3339.8455 5558.4465 248.1257 PRESSURE: 114880 0 0 0 0 0 0 0 0 0 GPRESSURE: 114880 0 0 0 0 0 0 0 0 0 PRESSAVG: 114880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114880 CPU: 460.723, 0.00395245/step Wall: 460.723, 0.00395245/step, 0.000351329 hours remaining, 109.558594 MB of memory in use. ENERGY: 114880 578.5653 1614.3061 1968.7945 92.3545 -16.6712 -1080.5850 133.5132 0.0000 2242.7032 5532.9807 247.7128 3290.2774 5558.5666 247.3647 PRESSURE: 114920 0 0 0 0 0 0 0 0 0 GPRESSURE: 114920 0 0 0 0 0 0 0 0 0 PRESSAVG: 114920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114920 CPU: 460.882, 0.0039644/step Wall: 460.882, 0.0039644/step, 0.000308342 hours remaining, 109.558594 MB of memory in use. ENERGY: 114920 558.7605 1616.8482 1988.9721 91.5684 -16.1027 -1093.4232 138.6667 0.0000 2254.8430 5540.1329 249.0537 3285.2899 5571.4774 248.7627 PRESSURE: 114960 0 0 0 0 0 0 0 0 0 GPRESSURE: 114960 0 0 0 0 0 0 0 0 0 PRESSAVG: 114960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 114960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 114960 CPU: 461.04, 0.00395385/step Wall: 461.04, 0.00395385/step, 0.00026359 hours remaining, 109.558594 MB of memory in use. ENERGY: 114960 558.5445 1666.6549 1960.4550 87.2553 -14.5842 -1104.2099 145.0986 0.0000 2244.3530 5543.5673 247.8950 3299.2142 5571.5679 247.8459 PRESSURE: 115000 0 0 0 0 0 0 0 0 0 GPRESSURE: 115000 0 0 0 0 0 0 0 0 0 PRESSAVG: 115000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115000 0 0 0 0 0 0 0 0 0 TIMING: 115000 CPU: 461.198, 0.0039543/step Wall: 461.198, 0.0039543/step, 0.000219684 hours remaining, 109.558594 MB of memory in use. ENERGY: 115000 553.9871 1668.6258 1970.3386 89.1010 -15.2633 -1101.2462 139.9301 0.0000 2244.4807 5549.9537 247.9091 3305.4730 5579.1954 247.5263 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 115000 WRITING COORDINATES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 115040 0 0 0 0 0 0 0 0 0 GPRESSURE: 115040 0 0 0 0 0 0 0 0 0 PRESSAVG: 115040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115040 0 0 0 0 0 0 0 0 0 TIMING: 115040 CPU: 461.39, 0.00479982/step Wall: 461.39, 0.00479982/step, 0.000213326 hours remaining, 109.558594 MB of memory in use. ENERGY: 115040 558.4499 1684.1706 1980.9750 84.1574 -15.4390 -1103.0398 134.3379 0.0000 2225.3378 5548.9497 245.7948 3323.6119 5573.1943 249.2644 PRESSURE: 115080 0 0 0 0 0 0 0 0 0 GPRESSURE: 115080 0 0 0 0 0 0 0 0 0 PRESSAVG: 115080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115080 0 0 0 0 0 0 0 0 0 TIMING: 115080 CPU: 461.548, 0.00395207/step Wall: 461.548, 0.00395207/step, 0.000131736 hours remaining, 109.558594 MB of memory in use. ENERGY: 115080 562.5484 1706.2904 1960.0086 97.8145 -15.1882 -1075.2384 123.6713 0.0000 2193.8268 5553.7334 242.3143 3359.9066 5578.5015 248.8067 PRESSURE: 115120 0 0 0 0 0 0 0 0 0 GPRESSURE: 115120 0 0 0 0 0 0 0 0 0 PRESSAVG: 115120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115120 0 0 0 0 0 0 0 0 0 TIMING: 115120 CPU: 461.706, 0.00395048/step Wall: 461.706, 0.00395048/step, 8.77884e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 115120 563.7328 1629.0810 1971.8187 91.7440 -15.5570 -1086.0827 139.0050 0.0000 2248.1015 5541.8434 248.3091 3293.7419 5568.8615 248.9722 PRESSURE: 115160 0 0 0 0 0 0 0 0 0 GPRESSURE: 115160 0 0 0 0 0 0 0 0 0 PRESSAVG: 115160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115160 0 0 0 0 0 0 0 0 0 TIMING: 115160 CPU: 461.864, 0.00395052/step Wall: 461.864, 0.00395052/step, 4.38947e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 115160 564.2242 1630.7818 1953.8442 96.4282 -16.0933 -1093.5217 138.9653 0.0000 2279.8802 5554.5089 251.8191 3274.6287 5584.0289 248.6510 PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 PRESSAVG: 115200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115200 0 0 0 0 0 0 0 0 0 TIMING: 115200 CPU: 462.023, 0.00395733/step Wall: 462.023, 0.00395733/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115200 570.2153 1607.6647 1976.9322 94.2936 -15.0030 -1098.8260 139.6055 0.0000 2264.3147 5539.1969 250.0999 3274.8822 5567.6652 249.1981 TCL: Setting parameter langevintemp to 251 TCL: Running for 600 steps PRESSURE: 115200 0 0 0 0 0 0 0 0 0 GPRESSURE: 115200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115200 570.2153 1607.6647 1976.9322 94.2936 -15.0030 -1098.8260 139.6055 0.0000 2264.2777 5539.1599 250.0958 3274.8822 5567.4964 250.0958 PRESSURE: 115240 0 0 0 0 0 0 0 0 0 GPRESSURE: 115240 0 0 0 0 0 0 0 0 0 PRESSAVG: 115240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115240 CPU: 462.186, 0.00394858/step Wall: 462.186, 0.00394858/step, 0.000614223 hours remaining, 109.558594 MB of memory in use. ENERGY: 115240 549.7233 1657.2471 1965.7940 86.9523 -15.7825 -1110.6797 146.3069 0.0000 2247.3239 5526.8853 248.2232 3279.5614 5552.4648 247.3589 PRESSURE: 115280 0 0 0 0 0 0 0 0 0 GPRESSURE: 115280 0 0 0 0 0 0 0 0 0 PRESSAVG: 115280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115280 CPU: 462.344, 0.0039488/step Wall: 462.344, 0.0039488/step, 0.000570382 hours remaining, 109.558594 MB of memory in use. ENERGY: 115280 572.6252 1667.6658 1982.0079 94.6240 -15.7002 -1101.7511 150.2531 0.0000 2177.4173 5527.1419 240.5018 3349.7246 5551.0824 247.1312 PRESSURE: 115320 0 0 0 0 0 0 0 0 0 GPRESSURE: 115320 0 0 0 0 0 0 0 0 0 PRESSAVG: 115320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115320 CPU: 462.502, 0.00395268/step Wall: 462.502, 0.00395268/step, 0.000527023 hours remaining, 109.558594 MB of memory in use. ENERGY: 115320 563.2002 1663.3994 1954.3106 81.2031 -14.6867 -1100.8066 147.9335 0.0000 2222.0044 5516.5579 245.4266 3294.5535 5543.2532 247.5996 PRESSURE: 115360 0 0 0 0 0 0 0 0 0 GPRESSURE: 115360 0 0 0 0 0 0 0 0 0 PRESSAVG: 115360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115360 CPU: 462.66, 0.0039509/step Wall: 462.66, 0.0039509/step, 0.000482888 hours remaining, 109.558594 MB of memory in use. ENERGY: 115360 571.8774 1691.7190 1968.8374 85.9913 -14.6623 -1133.7151 147.1365 0.0000 2215.8162 5533.0003 244.7431 3317.1840 5560.6964 247.8690 PRESSURE: 115400 0 0 0 0 0 0 0 0 0 GPRESSURE: 115400 0 0 0 0 0 0 0 0 0 PRESSAVG: 115400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115400 CPU: 462.819, 0.00395188/step Wall: 462.819, 0.00395188/step, 0.000439097 hours remaining, 109.558594 MB of memory in use. ENERGY: 115400 554.0211 1616.8391 1960.7990 88.6831 -15.4937 -1039.4940 143.2696 0.0000 2226.9446 5535.5687 245.9722 3308.6241 5560.1581 246.8353 PRESSURE: 115440 0 0 0 0 0 0 0 0 0 GPRESSURE: 115440 0 0 0 0 0 0 0 0 0 PRESSAVG: 115440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115440 CPU: 462.977, 0.00396554/step Wall: 462.977, 0.00396554/step, 0.000396554 hours remaining, 109.558594 MB of memory in use. ENERGY: 115440 562.4097 1627.7010 1970.0933 94.9380 -15.7373 -1088.2746 138.9362 0.0000 2248.9960 5539.0622 248.4079 3290.0663 5567.9684 247.2024 PRESSURE: 115480 0 0 0 0 0 0 0 0 0 GPRESSURE: 115480 0 0 0 0 0 0 0 0 0 PRESSAVG: 115480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115480 CPU: 463.135, 0.00395083/step Wall: 463.135, 0.00395083/step, 0.000351185 hours remaining, 109.558594 MB of memory in use. ENERGY: 115480 594.7056 1636.4171 1963.3979 86.8062 -16.0328 -1105.5050 155.2239 0.0000 2240.8795 5555.8924 247.5114 3315.0129 5585.1868 248.1308 PRESSURE: 115520 0 0 0 0 0 0 0 0 0 GPRESSURE: 115520 0 0 0 0 0 0 0 0 0 PRESSAVG: 115520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115520 CPU: 463.293, 0.0039502/step Wall: 463.293, 0.0039502/step, 0.000307238 hours remaining, 109.558594 MB of memory in use. ENERGY: 115520 539.2740 1665.2895 1978.4675 82.5712 -16.0080 -1108.7232 147.6074 0.0000 2272.2082 5560.6865 250.9717 3288.4783 5588.6692 248.3037 PRESSURE: 115560 0 0 0 0 0 0 0 0 0 GPRESSURE: 115560 0 0 0 0 0 0 0 0 0 PRESSAVG: 115560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115560 CPU: 463.451, 0.0039469/step Wall: 463.451, 0.0039469/step, 0.000263127 hours remaining, 109.558594 MB of memory in use. ENERGY: 115560 560.7209 1662.3463 1948.3370 91.7746 -15.3444 -1090.9105 140.3591 0.0000 2238.9189 5536.2020 247.2948 3297.2831 5562.6232 249.8076 PRESSURE: 115600 0 0 0 0 0 0 0 0 0 GPRESSURE: 115600 0 0 0 0 0 0 0 0 0 PRESSAVG: 115600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115600 0 0 0 0 0 0 0 0 0 TIMING: 115600 CPU: 463.609, 0.00395208/step Wall: 463.609, 0.00395208/step, 0.00021956 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 115600 558.3950 1622.7834 1975.3309 82.9313 -14.7166 -1095.0433 140.1271 0.0000 2260.1685 5529.9762 249.6419 3269.8077 5555.5447 248.7146 PRESSURE: 115640 0 0 0 0 0 0 0 0 0 GPRESSURE: 115640 0 0 0 0 0 0 0 0 0 PRESSAVG: 115640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115640 0 0 0 0 0 0 0 0 0 TIMING: 115640 CPU: 463.767, 0.0039507/step Wall: 463.767, 0.0039507/step, 0.000175587 hours remaining, 109.558594 MB of memory in use. ENERGY: 115640 563.1290 1655.7548 1977.8493 81.1255 -14.9679 -1095.9914 148.9344 0.0000 2208.6380 5524.4717 243.9502 3315.8337 5550.0665 247.2917 PRESSURE: 115680 0 0 0 0 0 0 0 0 0 GPRESSURE: 115680 0 0 0 0 0 0 0 0 0 PRESSAVG: 115680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115680 0 0 0 0 0 0 0 0 0 TIMING: 115680 CPU: 463.926, 0.00396327/step Wall: 463.926, 0.00396327/step, 0.000132109 hours remaining, 109.558594 MB of memory in use. ENERGY: 115680 582.1118 1635.1537 1967.7013 81.9985 -15.7966 -1112.7224 149.0741 0.0000 2238.6457 5526.1661 247.2647 3287.5204 5550.3968 247.0086 PRESSURE: 115720 0 0 0 0 0 0 0 0 0 GPRESSURE: 115720 0 0 0 0 0 0 0 0 0 PRESSAVG: 115720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115720 0 0 0 0 0 0 0 0 0 TIMING: 115720 CPU: 464.084, 0.00394985/step Wall: 464.084, 0.00394985/step, 8.77745e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 115720 548.8819 1651.1989 1949.4502 93.5437 -15.4568 -1092.2329 138.7346 0.0000 2282.9230 5557.0427 252.1552 3274.1197 5584.2781 246.7633 PRESSURE: 115760 0 0 0 0 0 0 0 0 0 GPRESSURE: 115760 0 0 0 0 0 0 0 0 0 PRESSAVG: 115760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115760 0 0 0 0 0 0 0 0 0 TIMING: 115760 CPU: 464.242, 0.00394837/step Wall: 464.242, 0.00394837/step, 4.38708e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 115760 576.0279 1707.9429 1955.9907 87.1437 -14.7894 -1086.9934 126.9132 0.0000 2205.5090 5557.7445 243.6046 3352.2355 5581.0277 250.7196 PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 PRESSAVG: 115800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115800 0 0 0 0 0 0 0 0 0 TIMING: 115800 CPU: 464.399, 0.0039421/step Wall: 464.399, 0.0039421/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 115800 555.8214 1694.8359 1974.4351 82.5981 -15.3833 -1102.7625 135.3241 0.0000 2234.8346 5559.7034 246.8437 3324.8688 5583.4508 249.6066 TCL: Setting parameter langevintemp to 252 TCL: Running for 600 steps PRESSURE: 115800 0 0 0 0 0 0 0 0 0 GPRESSURE: 115800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 115800 555.8214 1694.8359 1974.4351 82.5981 -15.3833 -1102.7625 135.3241 0.0000 2234.7988 5559.6676 246.8398 3324.8688 5585.3948 246.8398 PRESSURE: 115840 0 0 0 0 0 0 0 0 0 GPRESSURE: 115840 0 0 0 0 0 0 0 0 0 PRESSAVG: 115840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115840 CPU: 464.563, 0.00395555/step Wall: 464.563, 0.00395555/step, 0.000615308 hours remaining, 109.558594 MB of memory in use. ENERGY: 115840 556.6735 1645.0311 1981.0422 91.1828 -15.5015 -1061.6028 149.3031 0.0000 2244.9182 5591.0466 247.9575 3346.1284 5616.7697 248.0143 PRESSURE: 115880 0 0 0 0 0 0 0 0 0 GPRESSURE: 115880 0 0 0 0 0 0 0 0 0 PRESSAVG: 115880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115880 CPU: 464.721, 0.00394968/step Wall: 464.721, 0.00394965/step, 0.000570506 hours remaining, 109.558594 MB of memory in use. ENERGY: 115880 552.2119 1672.6152 1953.6859 90.0883 -16.0719 -1097.1598 141.9050 0.0000 2308.7565 5606.0311 255.0086 3297.2746 5633.5828 251.5101 PRESSURE: 115920 0 0 0 0 0 0 0 0 0 GPRESSURE: 115920 0 0 0 0 0 0 0 0 0 PRESSAVG: 115920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115920 CPU: 464.879, 0.00395165/step Wall: 464.879, 0.00395167/step, 0.00052689 hours remaining, 109.558594 MB of memory in use. ENERGY: 115920 563.3078 1706.1893 1927.8037 85.6582 -15.6145 -1102.8733 147.8069 0.0000 2298.2706 5610.5485 253.8504 3312.2780 5638.9227 251.7356 PRESSURE: 115960 0 0 0 0 0 0 0 0 0 GPRESSURE: 115960 0 0 0 0 0 0 0 0 0 PRESSAVG: 115960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 115960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 115960 CPU: 465.038, 0.00396492/step Wall: 465.038, 0.00396492/step, 0.000484602 hours remaining, 109.558594 MB of memory in use. ENERGY: 115960 591.0143 1657.1012 1944.3691 89.5324 -15.8999 -1085.3840 148.5635 0.0000 2298.7368 5628.0333 253.9019 3329.2965 5654.3309 254.3444 PRESSURE: 116000 0 0 0 0 0 0 0 0 0 GPRESSURE: 116000 0 0 0 0 0 0 0 0 0 PRESSAVG: 116000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116000 CPU: 465.196, 0.0039529/step Wall: 465.196, 0.0039529/step, 0.000439211 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116000 572.3543 1668.8192 1945.2920 92.7423 -14.5951 -1091.3286 146.7854 0.0000 2297.7608 5617.8303 253.7941 3320.0695 5646.3212 252.8956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 116000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 116000 WRITING COORDINATES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 116000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 116040 0 0 0 0 0 0 0 0 0 GPRESSURE: 116040 0 0 0 0 0 0 0 0 0 PRESSAVG: 116040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116040 CPU: 465.39, 0.0048375/step Wall: 465.39, 0.0048375/step, 0.00048375 hours remaining, 109.558594 MB of memory in use. ENERGY: 116040 543.0569 1729.2785 1963.2642 89.5326 -14.9085 -1076.6250 145.1319 0.0000 2268.9621 5647.6925 250.6132 3378.7305 5674.5115 253.5649 PRESSURE: 116080 0 0 0 0 0 0 0 0 0 GPRESSURE: 116080 0 0 0 0 0 0 0 0 0 PRESSAVG: 116080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116080 CPU: 465.548, 0.00395288/step Wall: 465.548, 0.00395288/step, 0.000351367 hours remaining, 109.558594 MB of memory in use. ENERGY: 116080 571.0777 1674.3794 1955.2108 92.3871 -14.6443 -1083.1660 158.2924 0.0000 2313.1542 5666.6914 255.4943 3353.5372 5695.5625 255.9538 LDB: ============= START OF LOAD BALANCING ============== 468.05 LDB: ============== END OF LOAD BALANCING =============== 468.05 LDB: =============== DONE WITH MIGRATION ================ 468.05 PRESSURE: 116120 0 0 0 0 0 0 0 0 0 GPRESSURE: 116120 0 0 0 0 0 0 0 0 0 PRESSAVG: 116120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116120 CPU: 465.706, 0.00395477/step Wall: 465.706, 0.00395477/step, 0.000307594 hours remaining, 109.558594 MB of memory in use. ENERGY: 116120 595.6827 1687.2466 1961.8669 85.5411 -15.5537 -1114.9548 155.1376 0.0000 2325.3702 5680.3366 256.8436 3354.9664 5707.4194 254.7684 PRESSURE: 116160 0 0 0 0 0 0 0 0 0 GPRESSURE: 116160 0 0 0 0 0 0 0 0 0 PRESSAVG: 116160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116160 CPU: 465.864, 0.0039572/step Wall: 465.864, 0.0039572/step, 0.000263813 hours remaining, 109.558594 MB of memory in use. ENERGY: 116160 551.3353 1666.0520 1970.6562 89.7571 -15.9861 -1063.5806 153.1984 0.0000 2316.7116 5668.1440 255.8872 3351.4324 5698.4159 254.7211 PRESSURE: 116200 0 0 0 0 0 0 0 0 0 GPRESSURE: 116200 0 0 0 0 0 0 0 0 0 PRESSAVG: 116200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116200 0 0 0 0 0 0 0 0 0 TIMING: 116200 CPU: 466.023, 0.00397502/step Wall: 466.023, 0.00397502/step, 0.000220835 hours remaining, 109.558594 MB of memory in use. ENERGY: 116200 536.8074 1739.5499 1950.7881 100.2359 -15.0846 -1083.3503 149.4285 0.0000 2277.2224 5655.5973 251.5256 3378.3749 5681.7717 254.3094 LDB: ============= START OF LOAD BALANCING ============== 468.447 LDB: ============== END OF LOAD BALANCING =============== 468.447 LDB: =============== DONE WITH MIGRATION ================ 468.447 PRESSURE: 116240 0 0 0 0 0 0 0 0 0 GPRESSURE: 116240 0 0 0 0 0 0 0 0 0 PRESSAVG: 116240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116240 0 0 0 0 0 0 0 0 0 TIMING: 116240 CPU: 466.181, 0.00395873/step Wall: 466.181, 0.0039587/step, 0.000175942 hours remaining, 109.558594 MB of memory in use. ENERGY: 116240 570.7399 1704.1710 1967.4573 90.2613 -14.3242 -1083.8181 147.2430 0.0000 2277.5893 5659.3195 251.5661 3381.7302 5687.6197 255.8015 PRESSURE: 116280 0 0 0 0 0 0 0 0 0 GPRESSURE: 116280 0 0 0 0 0 0 0 0 0 PRESSAVG: 116280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116280 0 0 0 0 0 0 0 0 0 TIMING: 116280 CPU: 466.34, 0.00395353/step Wall: 466.34, 0.00395355/step, 0.000131785 hours remaining, 109.558594 MB of memory in use. ENERGY: 116280 550.6519 1680.1424 1977.6055 97.7215 -14.1375 -1090.6544 134.7095 0.0000 2333.1440 5669.1829 257.7023 3336.0389 5698.0189 254.7451 PRESSURE: 116320 0 0 0 0 0 0 0 0 0 GPRESSURE: 116320 0 0 0 0 0 0 0 0 0 PRESSAVG: 116320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116320 0 0 0 0 0 0 0 0 0 TIMING: 116320 CPU: 466.498, 0.00395302/step Wall: 466.498, 0.00395302/step, 8.78449e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 116320 577.9363 1675.1131 1962.6187 93.0855 -14.4927 -1082.9287 146.6093 0.0000 2287.2055 5645.1469 252.6282 3357.9415 5673.1099 255.4801 PRESSURE: 116360 0 0 0 0 0 0 0 0 0 GPRESSURE: 116360 0 0 0 0 0 0 0 0 0 PRESSAVG: 116360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116360 0 0 0 0 0 0 0 0 0 TIMING: 116360 CPU: 466.656, 0.00395485/step Wall: 466.656, 0.00395485/step, 4.39428e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 116360 580.3287 1665.7105 1951.5653 82.5433 -15.3825 -1088.6178 157.8874 0.0000 2313.9044 5647.9394 255.5772 3334.0350 5676.6356 254.3434 PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 PRESSAVG: 116400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116400 0 0 0 0 0 0 0 0 0 TIMING: 116400 CPU: 466.814, 0.00394757/step Wall: 466.814, 0.00394757/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116400 577.4939 1691.6326 1953.4514 92.0435 -16.0769 -1067.9762 154.9390 0.0000 2295.7379 5681.2452 253.5706 3385.5073 5706.5635 255.2201 TCL: Setting parameter langevintemp to 253 TCL: Running for 600 steps PRESSURE: 116400 0 0 0 0 0 0 0 0 0 GPRESSURE: 116400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116400 577.4939 1691.6326 1953.4514 92.0435 -16.0769 -1067.9762 154.9390 0.0000 2295.6994 5681.2067 253.5664 3385.5073 5707.6743 253.5664 PRESSURE: 116440 0 0 0 0 0 0 0 0 0 GPRESSURE: 116440 0 0 0 0 0 0 0 0 0 PRESSAVG: 116440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116440 CPU: 466.978, 0.00396723/step Wall: 466.978, 0.00396723/step, 0.000617124 hours remaining, 109.558594 MB of memory in use. ENERGY: 116440 572.6382 1682.9266 1984.5230 82.4737 -15.5712 -1088.9560 138.6949 0.0000 2325.4689 5682.1982 256.8545 3356.7293 5711.2030 256.2438 PRESSURE: 116480 0 0 0 0 0 0 0 0 0 GPRESSURE: 116480 0 0 0 0 0 0 0 0 0 PRESSAVG: 116480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116480 CPU: 467.136, 0.00395345/step Wall: 467.136, 0.00395345/step, 0.000571054 hours remaining, 109.558594 MB of memory in use. ENERGY: 116480 559.3732 1703.6673 1976.6295 88.4078 -15.1777 -1085.3487 137.1130 0.0000 2317.5980 5682.2624 255.9852 3364.6644 5710.2543 256.5441 PRESSURE: 116520 0 0 0 0 0 0 0 0 0 GPRESSURE: 116520 0 0 0 0 0 0 0 0 0 PRESSAVG: 116520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116520 CPU: 467.294, 0.00395345/step Wall: 467.294, 0.00395345/step, 0.000527127 hours remaining, 109.558594 MB of memory in use. ENERGY: 116520 573.5652 1709.6259 1978.9480 95.0933 -15.0668 -1084.5976 143.2650 0.0000 2289.8293 5690.6622 252.9180 3400.8329 5717.7504 256.1827 PRESSURE: 116560 0 0 0 0 0 0 0 0 0 GPRESSURE: 116560 0 0 0 0 0 0 0 0 0 PRESSAVG: 116560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116560 CPU: 467.453, 0.00395412/step Wall: 467.453, 0.00395412/step, 0.000483282 hours remaining, 109.558594 MB of memory in use. ENERGY: 116560 604.9888 1666.6485 1973.8403 109.2639 -15.3026 -1087.8142 148.0633 0.0000 2301.5312 5701.2194 254.2105 3399.6881 5726.2248 257.3819 PRESSURE: 116600 0 0 0 0 0 0 0 0 0 GPRESSURE: 116600 0 0 0 0 0 0 0 0 0 PRESSAVG: 116600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116600 CPU: 467.611, 0.0039542/step Wall: 467.611, 0.0039542/step, 0.000439356 hours remaining, 109.558594 MB of memory in use. ENERGY: 116600 588.3860 1666.5456 1977.6988 98.2438 -16.1738 -1103.3097 147.7342 0.0000 2325.4942 5684.6191 256.8573 3359.1249 5713.6737 256.6562 PRESSURE: 116640 0 0 0 0 0 0 0 0 0 GPRESSURE: 116640 0 0 0 0 0 0 0 0 0 PRESSAVG: 116640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116640 CPU: 467.769, 0.00394892/step Wall: 467.769, 0.00394892/step, 0.000394892 hours remaining, 109.558594 MB of memory in use. ENERGY: 116640 552.6220 1706.9471 1980.9835 94.3470 -15.0013 -1078.7001 146.0115 0.0000 2299.4539 5686.6636 253.9811 3387.2097 5715.0897 258.4564 PRESSURE: 116680 0 0 0 0 0 0 0 0 0 GPRESSURE: 116680 0 0 0 0 0 0 0 0 0 PRESSAVG: 116680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116680 CPU: 467.928, 0.0039695/step Wall: 467.928, 0.0039695/step, 0.000352845 hours remaining, 109.558594 MB of memory in use. ENERGY: 116680 580.1791 1703.4474 1974.2201 90.2435 -14.6058 -1076.5763 153.1297 0.0000 2279.8554 5689.8931 251.8164 3410.0376 5716.2701 255.6050 PRESSURE: 116720 0 0 0 0 0 0 0 0 0 GPRESSURE: 116720 0 0 0 0 0 0 0 0 0 PRESSAVG: 116720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116720 CPU: 468.086, 0.00395297/step Wall: 468.086, 0.00395297/step, 0.000307454 hours remaining, 109.558594 MB of memory in use. ENERGY: 116720 567.3861 1721.3642 1971.5576 94.5175 -14.9954 -1080.3349 142.8467 0.0000 2281.5285 5683.8703 252.0012 3402.3418 5707.8821 255.6294 PRESSURE: 116760 0 0 0 0 0 0 0 0 0 GPRESSURE: 116760 0 0 0 0 0 0 0 0 0 PRESSAVG: 116760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 116760 CPU: 468.244, 0.00395535/step Wall: 468.244, 0.00395535/step, 0.00026369 hours remaining, 109.558594 MB of memory in use. ENERGY: 116760 536.2549 1757.5243 1958.7515 88.9875 -14.8834 -1084.1870 144.7053 0.0000 2305.0349 5692.1881 254.5975 3387.1531 5720.0957 256.7185 PRESSURE: 116800 0 0 0 0 0 0 0 0 0 GPRESSURE: 116800 0 0 0 0 0 0 0 0 0 PRESSAVG: 116800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116800 0 0 0 0 0 0 0 0 0 TIMING: 116800 CPU: 468.402, 0.00395367/step Wall: 468.402, 0.00395367/step, 0.000219648 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 116800 560.0645 1693.8002 1979.9042 91.2447 -14.8736 -1110.1893 147.0252 0.0000 2314.2041 5661.1800 255.6103 3346.9759 5690.1130 255.3825 PRESSURE: 116840 0 0 0 0 0 0 0 0 0 GPRESSURE: 116840 0 0 0 0 0 0 0 0 0 PRESSAVG: 116840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116840 0 0 0 0 0 0 0 0 0 TIMING: 116840 CPU: 468.56, 0.00396138/step Wall: 468.56, 0.00396138/step, 0.000176061 hours remaining, 109.558594 MB of memory in use. ENERGY: 116840 575.4850 1731.4502 1986.0298 94.0853 -15.0333 -1130.3967 145.7544 0.0000 2257.9339 5645.3086 249.3951 3387.3747 5670.7801 253.9112 PRESSURE: 116880 0 0 0 0 0 0 0 0 0 GPRESSURE: 116880 0 0 0 0 0 0 0 0 0 PRESSAVG: 116880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116880 0 0 0 0 0 0 0 0 0 TIMING: 116880 CPU: 468.718, 0.00395012/step Wall: 468.718, 0.00395012/step, 0.000131671 hours remaining, 109.558594 MB of memory in use. ENERGY: 116880 560.9841 1700.7826 1962.1382 90.0304 -15.0137 -1087.3871 140.7104 0.0000 2317.3946 5669.6396 255.9627 3352.2450 5697.3808 253.2158 PRESSURE: 116920 0 0 0 0 0 0 0 0 0 GPRESSURE: 116920 0 0 0 0 0 0 0 0 0 PRESSAVG: 116920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116920 0 0 0 0 0 0 0 0 0 TIMING: 116920 CPU: 468.877, 0.00395175/step Wall: 468.877, 0.00395175/step, 8.78166e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 116920 584.4191 1670.9008 1954.1952 92.5780 -15.7343 -1098.4553 144.8743 0.0000 2330.4934 5663.2712 257.4095 3332.7778 5690.9786 255.4940 PRESSURE: 116960 0 0 0 0 0 0 0 0 0 GPRESSURE: 116960 0 0 0 0 0 0 0 0 0 PRESSAVG: 116960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 116960 0 0 0 0 0 0 0 0 0 TIMING: 116960 CPU: 469.036, 0.00397403/step Wall: 469.036, 0.00397403/step, 4.41558e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 116960 597.7450 1664.0475 1994.1006 79.5573 -15.8509 -1077.5188 139.6518 0.0000 2274.2197 5655.9522 251.1939 3381.7325 5681.7741 255.0241 PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 PRESSAVG: 117000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117000 0 0 0 0 0 0 0 0 0 TIMING: 117000 CPU: 469.193, 0.00394772/step Wall: 469.193, 0.00394772/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 117000 564.6338 1681.1735 1983.8591 94.2325 -15.6187 -1088.1245 145.1004 0.0000 2275.7819 5641.0381 251.3665 3365.2561 5671.0982 253.3684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 117000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 117000 WRITING COORDINATES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 117000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 254 TCL: Running for 600 steps PRESSURE: 117000 0 0 0 0 0 0 0 0 0 GPRESSURE: 117000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 117000 564.6338 1681.1735 1983.8591 94.2325 -15.6187 -1088.1245 145.1004 0.0000 2275.7482 5641.0044 251.3627 3365.2561 5668.8154 251.3627 PRESSURE: 117040 0 0 0 0 0 0 0 0 0 GPRESSURE: 117040 0 0 0 0 0 0 0 0 0 PRESSAVG: 117040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117040 CPU: 469.395, 0.00397715/step Wall: 469.395, 0.00397715/step, 0.000618668 hours remaining, 109.558594 MB of memory in use. ENERGY: 117040 567.2232 1665.0723 1960.5142 89.2600 -15.0377 -1059.9433 150.2362 0.0000 2266.5342 5623.8592 250.3450 3357.3249 5652.1537 252.3205 PRESSURE: 117080 0 0 0 0 0 0 0 0 0 GPRESSURE: 117080 0 0 0 0 0 0 0 0 0 PRESSAVG: 117080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117080 CPU: 469.554, 0.00395837/step Wall: 469.554, 0.00395837/step, 0.000571765 hours remaining, 109.558594 MB of memory in use. ENERGY: 117080 580.4229 1667.1045 1963.1661 94.7800 -14.5413 -1070.9612 144.6197 0.0000 2269.7002 5634.2910 250.6947 3364.5908 5661.6335 251.4428 PRESSURE: 117120 0 0 0 0 0 0 0 0 0 GPRESSURE: 117120 0 0 0 0 0 0 0 0 0 PRESSAVG: 117120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117120 CPU: 469.712, 0.00395123/step Wall: 469.712, 0.00395123/step, 0.00052683 hours remaining, 109.558594 MB of memory in use. ENERGY: 117120 575.7428 1692.4430 1956.3514 79.4937 -15.3013 -1073.3557 136.1335 0.0000 2274.8760 5626.3835 251.2664 3351.5075 5655.4905 254.0976 PRESSURE: 117160 0 0 0 0 0 0 0 0 0 GPRESSURE: 117160 0 0 0 0 0 0 0 0 0 PRESSAVG: 117160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117160 CPU: 469.87, 0.00395435/step Wall: 469.87, 0.00395435/step, 0.00048331 hours remaining, 109.558594 MB of memory in use. ENERGY: 117160 575.1773 1671.1603 1977.4243 87.0325 -14.7845 -1090.9244 154.6783 0.0000 2250.4866 5610.2505 248.5725 3359.7638 5638.6180 251.7044 PRESSURE: 117200 0 0 0 0 0 0 0 0 0 GPRESSURE: 117200 0 0 0 0 0 0 0 0 0 PRESSAVG: 117200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117200 CPU: 470.029, 0.00397853/step Wall: 470.029, 0.00397853/step, 0.000442059 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117200 585.2815 1633.6868 1959.4929 103.6918 -15.6072 -1092.7180 149.4229 0.0000 2283.1374 5606.3880 252.1789 3323.2506 5632.5281 251.6502 PRESSURE: 117240 0 0 0 0 0 0 0 0 0 GPRESSURE: 117240 0 0 0 0 0 0 0 0 0 PRESSAVG: 117240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117240 CPU: 470.187, 0.00395347/step Wall: 470.187, 0.00395347/step, 0.000395347 hours remaining, 109.558594 MB of memory in use. ENERGY: 117240 579.7266 1649.5670 1968.5581 98.9714 -14.4121 -1089.9970 148.7750 0.0000 2264.4711 5605.6601 250.1171 3341.1891 5630.9535 252.5707 PRESSURE: 117280 0 0 0 0 0 0 0 0 0 GPRESSURE: 117280 0 0 0 0 0 0 0 0 0 PRESSAVG: 117280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117280 CPU: 470.345, 0.00395365/step Wall: 470.345, 0.00395365/step, 0.000351435 hours remaining, 109.558594 MB of memory in use. ENERGY: 117280 544.2232 1701.0182 1988.8869 78.9000 -14.8994 -1107.3546 136.4405 0.0000 2286.6645 5613.8794 252.5685 3327.2149 5642.3645 251.2271 PRESSURE: 117320 0 0 0 0 0 0 0 0 0 GPRESSURE: 117320 0 0 0 0 0 0 0 0 0 PRESSAVG: 117320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117320 CPU: 470.504, 0.00395532/step Wall: 470.504, 0.00395532/step, 0.000307636 hours remaining, 109.558594 MB of memory in use. ENERGY: 117320 592.8035 1627.7489 1988.6511 94.8143 -15.8866 -1103.7901 131.1393 0.0000 2296.8236 5612.3040 253.6906 3315.4804 5642.2831 253.2365 PRESSURE: 117360 0 0 0 0 0 0 0 0 0 GPRESSURE: 117360 0 0 0 0 0 0 0 0 0 PRESSAVG: 117360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117360 CPU: 470.662, 0.00395488/step Wall: 470.662, 0.00395488/step, 0.000263658 hours remaining, 109.558594 MB of memory in use. ENERGY: 117360 553.9944 1649.5635 1976.1540 97.0764 -15.4019 -1080.5192 141.4965 0.0000 2295.2583 5617.6220 253.5177 3322.3637 5647.2111 252.6656 PRESSURE: 117400 0 0 0 0 0 0 0 0 0 GPRESSURE: 117400 0 0 0 0 0 0 0 0 0 PRESSAVG: 117400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117400 0 0 0 0 0 0 0 0 0 TIMING: 117400 CPU: 470.82, 0.00395297/step Wall: 470.82, 0.00395297/step, 0.00021961 hours remaining, 109.558594 MB of memory in use. ENERGY: 117400 561.7943 1710.7039 1982.5611 91.4542 -15.0683 -1094.4766 152.9887 0.0000 2221.6988 5611.6560 245.3928 3389.9573 5637.9744 250.0677 PRESSURE: 117440 0 0 0 0 0 0 0 0 0 GPRESSURE: 117440 0 0 0 0 0 0 0 0 0 PRESSAVG: 117440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117440 0 0 0 0 0 0 0 0 0 TIMING: 117440 CPU: 470.979, 0.00397705/step Wall: 470.979, 0.00397705/step, 0.000176758 hours remaining, 109.558594 MB of memory in use. ENERGY: 117440 553.8712 1681.5730 1960.2080 96.6751 -15.1499 -1103.8575 143.0849 0.0000 2272.7675 5589.1722 251.0335 3316.4047 5617.4711 249.3486 PRESSURE: 117480 0 0 0 0 0 0 0 0 0 GPRESSURE: 117480 0 0 0 0 0 0 0 0 0 PRESSAVG: 117480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117480 0 0 0 0 0 0 0 0 0 TIMING: 117480 CPU: 471.137, 0.00395582/step Wall: 471.137, 0.00395582/step, 0.000131861 hours remaining, 109.558594 MB of memory in use. ENERGY: 117480 596.7014 1658.9715 1939.0056 91.7654 -15.0644 -1065.0641 142.6166 0.0000 2259.2287 5608.1608 249.5381 3348.9321 5636.0205 251.4842 PRESSURE: 117520 0 0 0 0 0 0 0 0 0 GPRESSURE: 117520 0 0 0 0 0 0 0 0 0 PRESSAVG: 117520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117520 0 0 0 0 0 0 0 0 0 TIMING: 117520 CPU: 471.295, 0.00395362/step Wall: 471.295, 0.00395362/step, 8.78583e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 117520 578.6292 1670.0249 1954.2581 84.7627 -15.2530 -1097.4986 147.2293 0.0000 2310.8911 5633.0436 255.2444 3322.1525 5661.4552 251.4172 PRESSURE: 117560 0 0 0 0 0 0 0 0 0 GPRESSURE: 117560 0 0 0 0 0 0 0 0 0 PRESSAVG: 117560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117560 0 0 0 0 0 0 0 0 0 TIMING: 117560 CPU: 471.454, 0.00395435/step Wall: 471.454, 0.00395435/step, 4.39372e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 117560 553.5933 1700.8820 1954.9242 93.9084 -15.4738 -1072.6624 138.8196 0.0000 2303.4279 5657.4192 254.4200 3353.9913 5687.0132 254.6824 PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 PRESSAVG: 117600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117600 0 0 0 0 0 0 0 0 0 TIMING: 117600 CPU: 471.612, 0.00395015/step Wall: 471.612, 0.00395015/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117600 577.0711 1696.7605 1976.1827 108.2685 -15.4980 -1102.3745 145.4638 0.0000 2282.5653 5668.4394 252.1157 3385.8741 5695.8137 255.2855 TCL: Setting parameter langevintemp to 255 TCL: Running for 600 steps PRESSURE: 117600 0 0 0 0 0 0 0 0 0 GPRESSURE: 117600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 117600 577.0711 1696.7605 1976.1827 108.2685 -15.4980 -1102.3745 145.4638 0.0000 2282.5283 5668.4024 252.1116 3385.8741 5696.5366 252.1116 PRESSURE: 117640 0 0 0 0 0 0 0 0 0 GPRESSURE: 117640 0 0 0 0 0 0 0 0 0 PRESSAVG: 117640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117640 CPU: 471.775, 0.00395073/step Wall: 471.775, 0.00395073/step, 0.000614558 hours remaining, 109.558594 MB of memory in use. ENERGY: 117640 592.1542 1674.7318 1969.2025 96.2264 -16.0331 -1091.3188 146.5271 0.0000 2307.3028 5678.7929 254.8480 3371.4900 5706.4364 255.9110 PRESSURE: 117680 0 0 0 0 0 0 0 0 0 GPRESSURE: 117680 0 0 0 0 0 0 0 0 0 PRESSAVG: 117680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117680 CPU: 471.934, 0.00397885/step Wall: 471.934, 0.00397885/step, 0.000574723 hours remaining, 109.558594 MB of memory in use. ENERGY: 117680 609.0337 1642.8597 1945.8398 100.0372 -16.0802 -1062.4286 140.7049 0.0000 2356.4078 5716.3743 260.2718 3359.9665 5746.9037 258.1023 PRESSURE: 117720 0 0 0 0 0 0 0 0 0 GPRESSURE: 117720 0 0 0 0 0 0 0 0 0 PRESSAVG: 117720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117720 CPU: 472.093, 0.00395557/step Wall: 472.093, 0.00395555/step, 0.000527407 hours remaining, 109.558594 MB of memory in use. ENERGY: 117720 612.6120 1694.6919 1957.4471 92.1565 -16.1956 -1109.8187 151.9700 0.0000 2340.2502 5723.1134 258.4872 3382.8632 5752.1892 258.4602 PRESSURE: 117760 0 0 0 0 0 0 0 0 0 GPRESSURE: 117760 0 0 0 0 0 0 0 0 0 PRESSAVG: 117760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117760 CPU: 472.251, 0.00395483/step Wall: 472.251, 0.00395485/step, 0.000483371 hours remaining, 109.558594 MB of memory in use. ENERGY: 117760 592.4822 1692.5654 1966.0015 90.7769 -15.6390 -1108.9620 150.3171 0.0000 2362.3322 5729.8743 260.9262 3367.5421 5759.2014 258.9419 PRESSURE: 117800 0 0 0 0 0 0 0 0 0 GPRESSURE: 117800 0 0 0 0 0 0 0 0 0 PRESSAVG: 117800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117800 CPU: 472.409, 0.0039527/step Wall: 472.409, 0.0039527/step, 0.000439189 hours remaining, 109.558594 MB of memory in use. ENERGY: 117800 570.6237 1704.5787 1966.9896 100.0588 -14.5934 -1082.7138 150.8818 0.0000 2337.6917 5733.5173 258.2046 3395.8256 5761.8970 259.5790 PRESSURE: 117840 0 0 0 0 0 0 0 0 0 GPRESSURE: 117840 0 0 0 0 0 0 0 0 0 PRESSAVG: 117840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117840 CPU: 472.567, 0.0039559/step Wall: 472.567, 0.0039559/step, 0.00039559 hours remaining, 109.558594 MB of memory in use. ENERGY: 117840 591.7943 1685.6167 1969.8040 99.0261 -14.8697 -1104.2131 149.2524 0.0000 2338.2632 5714.6739 258.2677 3376.4107 5744.8951 258.0646 PRESSURE: 117880 0 0 0 0 0 0 0 0 0 GPRESSURE: 117880 0 0 0 0 0 0 0 0 0 PRESSAVG: 117880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117880 CPU: 472.725, 0.00395155/step Wall: 472.725, 0.00395155/step, 0.000351249 hours remaining, 109.558594 MB of memory in use. ENERGY: 117880 621.0176 1683.5300 1988.2699 88.0695 -14.9758 -1112.5606 147.4633 0.0000 2321.5651 5722.3790 256.4233 3400.8139 5748.2862 257.6554 PRESSURE: 117920 0 0 0 0 0 0 0 0 0 GPRESSURE: 117920 0 0 0 0 0 0 0 0 0 PRESSAVG: 117920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117920 CPU: 472.883, 0.00395262/step Wall: 472.883, 0.00395262/step, 0.000307426 hours remaining, 109.558594 MB of memory in use. ENERGY: 117920 577.9140 1669.1847 1982.1431 85.9210 -15.0750 -1087.5774 135.5766 0.0000 2373.1752 5721.2624 262.1238 3348.0871 5753.5952 258.1896 PRESSURE: 117960 0 0 0 0 0 0 0 0 0 GPRESSURE: 117960 0 0 0 0 0 0 0 0 0 PRESSAVG: 117960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 117960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 117960 CPU: 473.043, 0.00398065/step Wall: 473.043, 0.00398065/step, 0.000265377 hours remaining, 109.558594 MB of memory in use. ENERGY: 117960 599.7785 1674.0315 1979.9880 93.5669 -15.3151 -1106.0920 139.1874 0.0000 2343.6245 5708.7699 258.8599 3365.1454 5738.9917 257.8178 PRESSURE: 118000 0 0 0 0 0 0 0 0 0 GPRESSURE: 118000 0 0 0 0 0 0 0 0 0 PRESSAVG: 118000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118000 0 0 0 0 0 0 0 0 0 TIMING: 118000 CPU: 473.201, 0.0039553/step Wall: 473.201, 0.0039553/step, 0.000219739 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118000 563.6847 1673.5880 1986.8689 94.0459 -15.6283 -1073.5401 141.9510 0.0000 2324.0079 5694.9781 256.6931 3370.9701 5723.9342 257.2156 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 118000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 118000 WRITING COORDINATES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 118000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 118040 0 0 0 0 0 0 0 0 0 GPRESSURE: 118040 0 0 0 0 0 0 0 0 0 PRESSAVG: 118040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118040 0 0 0 0 0 0 0 0 0 TIMING: 118040 CPU: 473.392, 0.00478485/step Wall: 473.392, 0.00478482/step, 0.000212659 hours remaining, 109.558594 MB of memory in use. ENERGY: 118040 583.9032 1689.2970 1986.4839 86.9479 -16.1581 -1096.2711 142.7258 0.0000 2298.2995 5675.2281 253.8536 3376.9286 5702.7921 256.3816 PRESSURE: 118080 0 0 0 0 0 0 0 0 0 GPRESSURE: 118080 0 0 0 0 0 0 0 0 0 PRESSAVG: 118080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118080 0 0 0 0 0 0 0 0 0 TIMING: 118080 CPU: 473.551, 0.00395655/step Wall: 473.551, 0.00395657/step, 0.000131886 hours remaining, 109.558594 MB of memory in use. ENERGY: 118080 584.0091 1645.2456 1958.8084 103.1296 -16.0467 -1073.5321 140.9048 0.0000 2322.0540 5664.5726 256.4773 3342.5186 5693.1818 257.0748 PRESSURE: 118120 0 0 0 0 0 0 0 0 0 GPRESSURE: 118120 0 0 0 0 0 0 0 0 0 PRESSAVG: 118120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118120 0 0 0 0 0 0 0 0 0 TIMING: 118120 CPU: 473.709, 0.00395235/step Wall: 473.709, 0.00395235/step, 8.78301e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 118120 579.5832 1671.1314 1983.7056 91.5259 -15.9525 -1103.0846 132.6059 0.0000 2322.3443 5661.8592 256.5094 3339.5149 5690.1869 255.9504 PRESSURE: 118160 0 0 0 0 0 0 0 0 0 GPRESSURE: 118160 0 0 0 0 0 0 0 0 0 PRESSAVG: 118160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118160 0 0 0 0 0 0 0 0 0 TIMING: 118160 CPU: 473.867, 0.00395182/step Wall: 473.867, 0.00395182/step, 4.39092e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 118160 561.1469 1725.5448 1964.3394 90.6527 -15.7977 -1091.4265 132.8849 0.0000 2302.8251 5670.1698 254.3534 3367.3447 5696.4392 256.8146 PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 PRESSAVG: 118200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118200 0 0 0 0 0 0 0 0 0 TIMING: 118200 CPU: 474.026, 0.00397375/step Wall: 474.026, 0.00397375/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 118200 606.5043 1632.3314 1957.7324 92.0826 -15.2296 -1093.8355 147.8259 0.0000 2347.0530 5674.4645 259.2385 3327.4115 5705.0649 255.3681 TCL: Setting parameter langevintemp to 256 TCL: Running for 600 steps PRESSURE: 118200 0 0 0 0 0 0 0 0 0 GPRESSURE: 118200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 118200 606.5043 1632.3314 1957.7324 92.0826 -15.2296 -1093.8355 147.8259 0.0000 2347.0187 5674.4302 259.2347 3327.4115 5703.7191 259.2347 PRESSURE: 118240 0 0 0 0 0 0 0 0 0 GPRESSURE: 118240 0 0 0 0 0 0 0 0 0 PRESSAVG: 118240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118240 CPU: 474.19, 0.00395475/step Wall: 474.19, 0.00395475/step, 0.000615183 hours remaining, 109.558594 MB of memory in use. ENERGY: 118240 585.5630 1661.0406 1974.9135 80.5007 -15.1827 -1099.2892 147.3973 0.0000 2342.7584 5677.7014 258.7642 3334.9430 5708.7066 257.0134 PRESSURE: 118280 0 0 0 0 0 0 0 0 0 GPRESSURE: 118280 0 0 0 0 0 0 0 0 0 PRESSAVG: 118280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118280 CPU: 474.348, 0.00395412/step Wall: 474.348, 0.00395412/step, 0.000571151 hours remaining, 109.558594 MB of memory in use. ENERGY: 118280 576.6070 1699.1449 1966.4236 101.7476 -15.4448 -1079.3739 141.5805 0.0000 2326.4106 5717.0955 256.9585 3390.6849 5744.8592 257.0957 PRESSURE: 118320 0 0 0 0 0 0 0 0 0 GPRESSURE: 118320 0 0 0 0 0 0 0 0 0 PRESSAVG: 118320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118320 CPU: 474.506, 0.00395653/step Wall: 474.506, 0.00395653/step, 0.000527537 hours remaining, 109.558594 MB of memory in use. ENERGY: 118320 573.8230 1706.5471 1984.0786 95.1623 -15.5962 -1100.1600 150.1702 0.0000 2342.7883 5736.8135 258.7675 3394.0252 5764.3770 257.6916 PRESSURE: 118360 0 0 0 0 0 0 0 0 0 GPRESSURE: 118360 0 0 0 0 0 0 0 0 0 PRESSAVG: 118360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118360 CPU: 474.664, 0.00395265/step Wall: 474.664, 0.00395265/step, 0.000483101 hours remaining, 109.558594 MB of memory in use. ENERGY: 118360 581.7296 1676.9245 1954.5546 93.3852 -14.2233 -1069.5679 150.5612 0.0000 2365.0742 5738.4382 261.2290 3373.3640 5769.1202 259.3664 PRESSURE: 118400 0 0 0 0 0 0 0 0 0 GPRESSURE: 118400 0 0 0 0 0 0 0 0 0 PRESSAVG: 118400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118400 CPU: 474.822, 0.00395178/step Wall: 474.822, 0.00395178/step, 0.000439086 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118400 600.7248 1692.5743 1964.9461 83.9473 -14.8882 -1086.8206 151.0246 0.0000 2335.0241 5726.5324 257.9099 3391.5083 5753.8952 260.5376 PRESSURE: 118440 0 0 0 0 0 0 0 0 0 GPRESSURE: 118440 0 0 0 0 0 0 0 0 0 PRESSAVG: 118440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118440 CPU: 474.981, 0.00398062/step Wall: 474.981, 0.00398062/step, 0.000398062 hours remaining, 109.558594 MB of memory in use. ENERGY: 118440 545.3434 1717.1487 1974.6508 90.4851 -14.9335 -1092.5351 159.7170 0.0000 2345.0738 5724.9501 259.0199 3379.8764 5752.9617 256.2652 PRESSURE: 118480 0 0 0 0 0 0 0 0 0 GPRESSURE: 118480 0 0 0 0 0 0 0 0 0 PRESSAVG: 118480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118480 CPU: 475.14, 0.00395525/step Wall: 475.14, 0.00395525/step, 0.000351578 hours remaining, 109.558594 MB of memory in use. ENERGY: 118480 582.2883 1693.1666 1991.1390 90.9074 -14.3248 -1113.6008 152.5799 0.0000 2323.6830 5705.8387 256.6573 3382.1557 5732.8972 257.1556 PRESSURE: 118520 0 0 0 0 0 0 0 0 0 GPRESSURE: 118520 0 0 0 0 0 0 0 0 0 PRESSAVG: 118520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118520 CPU: 475.298, 0.00395303/step Wall: 475.298, 0.00395303/step, 0.000307458 hours remaining, 109.558594 MB of memory in use. ENERGY: 118520 584.2587 1656.1157 1982.5463 96.6531 -15.2078 -1096.4178 147.5692 0.0000 2360.2158 5715.7331 260.6924 3355.5173 5746.9571 257.7113 PRESSURE: 118560 0 0 0 0 0 0 0 0 0 GPRESSURE: 118560 0 0 0 0 0 0 0 0 0 PRESSAVG: 118560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118560 CPU: 475.456, 0.00395385/step Wall: 475.456, 0.00395385/step, 0.00026359 hours remaining, 109.558594 MB of memory in use. ENERGY: 118560 567.3171 1678.0721 1960.7501 93.4899 -15.4175 -1063.2727 141.3600 0.0000 2328.6511 5690.9501 257.2060 3362.2990 5719.6670 257.5932 PRESSURE: 118600 0 0 0 0 0 0 0 0 0 GPRESSURE: 118600 0 0 0 0 0 0 0 0 0 PRESSAVG: 118600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118600 0 0 0 0 0 0 0 0 0 TIMING: 118600 CPU: 475.616, 0.00400485/step Wall: 475.616, 0.00400485/step, 0.000222492 hours remaining, 109.558594 MB of memory in use. ENERGY: 118600 560.6689 1716.7061 1955.6362 81.8831 -15.5707 -1089.3324 139.6387 0.0000 2326.8996 5676.5296 257.0125 3349.6300 5705.3139 256.0603 PRESSURE: 118640 0 0 0 0 0 0 0 0 0 GPRESSURE: 118640 0 0 0 0 0 0 0 0 0 PRESSAVG: 118640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118640 0 0 0 0 0 0 0 0 0 TIMING: 118640 CPU: 475.774, 0.00395405/step Wall: 475.774, 0.00395405/step, 0.000175735 hours remaining, 109.558594 MB of memory in use. ENERGY: 118640 587.9189 1629.9255 1982.8117 86.3095 -15.7735 -1040.7627 140.4746 0.0000 2300.1513 5671.0552 254.0581 3370.9039 5699.0100 255.5549 PRESSURE: 118680 0 0 0 0 0 0 0 0 0 GPRESSURE: 118680 0 0 0 0 0 0 0 0 0 PRESSAVG: 118680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118680 0 0 0 0 0 0 0 0 0 TIMING: 118680 CPU: 475.933, 0.00398165/step Wall: 475.933, 0.00398165/step, 0.000132722 hours remaining, 109.558594 MB of memory in use. ENERGY: 118680 573.0462 1705.6304 1986.7167 85.4233 -14.3127 -1102.8121 150.8812 0.0000 2300.3149 5684.8880 254.0762 3384.5731 5711.5293 255.4889 PRESSURE: 118720 0 0 0 0 0 0 0 0 0 GPRESSURE: 118720 0 0 0 0 0 0 0 0 0 PRESSAVG: 118720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118720 0 0 0 0 0 0 0 0 0 TIMING: 118720 CPU: 476.092, 0.00395775/step Wall: 476.092, 0.00395775/step, 8.79501e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 118720 574.6340 1683.0197 1979.0091 97.5298 -15.0751 -1122.3921 154.4366 0.0000 2334.8364 5685.9984 257.8892 3351.1620 5712.3971 255.6329 PRESSURE: 118760 0 0 0 0 0 0 0 0 0 GPRESSURE: 118760 0 0 0 0 0 0 0 0 0 PRESSAVG: 118760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118760 0 0 0 0 0 0 0 0 0 TIMING: 118760 CPU: 476.25, 0.00395747/step Wall: 476.25, 0.00395747/step, 4.39719e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 118760 576.9519 1640.7051 1991.5976 85.9749 -16.4097 -1051.4357 145.3972 0.0000 2311.8350 5684.6163 255.3486 3372.7813 5713.4576 256.0829 PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 PRESSAVG: 118800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118800 0 0 0 0 0 0 0 0 0 TIMING: 118800 CPU: 476.408, 0.00395262/step Wall: 476.408, 0.00395262/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118800 594.2980 1666.6362 1965.5906 81.4996 -16.6434 -1089.1924 136.9810 0.0000 2346.1147 5685.2841 259.1349 3339.1694 5713.7516 256.3344 TCL: Setting parameter langevintemp to 257 TCL: Running for 600 steps PRESSURE: 118800 0 0 0 0 0 0 0 0 0 GPRESSURE: 118800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 118800 594.2980 1666.6362 1965.5906 81.4996 -16.6434 -1089.1924 136.9810 0.0000 2346.0760 5685.2455 259.1306 3339.1694 5713.7583 259.1306 PRESSURE: 118840 0 0 0 0 0 0 0 0 0 GPRESSURE: 118840 0 0 0 0 0 0 0 0 0 PRESSAVG: 118840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118840 CPU: 476.572, 0.00395875/step Wall: 476.572, 0.00395875/step, 0.000615806 hours remaining, 109.558594 MB of memory in use. ENERGY: 118840 559.4775 1693.6670 1972.4150 95.4243 -15.5573 -1101.7866 145.1051 0.0000 2318.4813 5667.2263 256.0827 3348.7450 5694.1593 256.7856 PRESSURE: 118880 0 0 0 0 0 0 0 0 0 GPRESSURE: 118880 0 0 0 0 0 0 0 0 0 PRESSAVG: 118880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118880 CPU: 476.73, 0.00395523/step Wall: 476.73, 0.00395523/step, 0.000571311 hours remaining, 109.558594 MB of memory in use. ENERGY: 118880 578.6286 1696.4001 1997.4577 90.6664 -16.1416 -1099.6579 154.8392 0.0000 2276.3719 5678.5645 251.4316 3402.1927 5705.9253 255.3087 PRESSURE: 118920 0 0 0 0 0 0 0 0 0 GPRESSURE: 118920 0 0 0 0 0 0 0 0 0 PRESSAVG: 118920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118920 CPU: 476.889, 0.00395692/step Wall: 476.889, 0.00395692/step, 0.000527589 hours remaining, 109.558594 MB of memory in use. ENERGY: 118920 548.5819 1688.4187 1978.9833 95.0334 -16.9281 -1052.1197 140.4689 0.0000 2284.4977 5666.9361 252.3291 3382.4384 5692.5466 256.0751 PRESSURE: 118960 0 0 0 0 0 0 0 0 0 GPRESSURE: 118960 0 0 0 0 0 0 0 0 0 PRESSAVG: 118960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 118960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 118960 CPU: 477.048, 0.00398163/step Wall: 477.048, 0.00398163/step, 0.000486643 hours remaining, 109.558594 MB of memory in use. ENERGY: 118960 589.2503 1657.8296 1991.5573 93.1756 -16.2648 -1118.2170 145.1261 0.0000 2306.8300 5649.2872 254.7958 3342.4572 5678.4086 254.3651 PRESSURE: 119000 0 0 0 0 0 0 0 0 0 GPRESSURE: 119000 0 0 0 0 0 0 0 0 0 PRESSAVG: 119000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119000 CPU: 477.206, 0.00395808/step Wall: 477.206, 0.00395808/step, 0.000439786 hours remaining, 109.558594 MB of memory in use. ENERGY: 119000 574.4900 1660.5932 1993.2632 100.2522 -16.2374 -1092.7892 138.9735 0.0000 2290.8147 5649.3604 253.0269 3358.5456 5676.9792 254.8494 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 119000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 119000 WRITING COORDINATES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 119000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 119040 0 0 0 0 0 0 0 0 0 GPRESSURE: 119040 0 0 0 0 0 0 0 0 0 PRESSAVG: 119040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119040 CPU: 477.452, 0.00613623/step Wall: 477.452, 0.00613623/step, 0.000613623 hours remaining, 109.558594 MB of memory in use. ENERGY: 119040 575.2563 1647.5152 1990.3008 84.4950 -16.0140 -1088.8111 135.8562 0.0000 2296.4228 5625.0212 253.6463 3328.5984 5653.0621 253.7875 PRESSURE: 119080 0 0 0 0 0 0 0 0 0 GPRESSURE: 119080 0 0 0 0 0 0 0 0 0 PRESSAVG: 119080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119080 CPU: 477.61, 0.0039555/step Wall: 477.61, 0.0039555/step, 0.0003516 hours remaining, 109.558594 MB of memory in use. ENERGY: 119080 581.4444 1659.2996 1979.2357 96.4478 -15.8163 -1085.9589 141.5981 0.0000 2275.8462 5632.0965 251.3736 3356.2503 5660.1449 252.8582 PRESSURE: 119120 0 0 0 0 0 0 0 0 0 GPRESSURE: 119120 0 0 0 0 0 0 0 0 0 PRESSAVG: 119120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119120 CPU: 477.768, 0.0039527/step Wall: 477.768, 0.0039527/step, 0.000307432 hours remaining, 109.558594 MB of memory in use. ENERGY: 119120 579.6448 1697.7720 1976.2824 90.5614 -15.8997 -1116.6068 145.0524 0.0000 2273.6150 5630.4214 251.1271 3356.8064 5659.2742 254.0472 PRESSURE: 119160 0 0 0 0 0 0 0 0 0 GPRESSURE: 119160 0 0 0 0 0 0 0 0 0 PRESSAVG: 119160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119160 CPU: 477.927, 0.00398214/step Wall: 477.927, 0.00398214/step, 0.000265476 hours remaining, 109.558594 MB of memory in use. ENERGY: 119160 597.6781 1611.6803 1986.5740 85.2494 -16.3332 -1090.3143 142.0952 0.0000 2343.8290 5660.4585 258.8824 3316.6295 5688.9177 252.5827 PRESSURE: 119200 0 0 0 0 0 0 0 0 0 GPRESSURE: 119200 0 0 0 0 0 0 0 0 0 PRESSAVG: 119200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119200 0 0 0 0 0 0 0 0 0 TIMING: 119200 CPU: 478.085, 0.00395343/step Wall: 478.085, 0.00395343/step, 0.000219635 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119200 548.7433 1659.6707 1989.4822 91.0394 -15.7938 -1083.5038 143.5126 0.0000 2325.3402 5658.4908 256.8403 3333.1506 5688.7112 254.5179 PRESSURE: 119240 0 0 0 0 0 0 0 0 0 GPRESSURE: 119240 0 0 0 0 0 0 0 0 0 PRESSAVG: 119240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119240 0 0 0 0 0 0 0 0 0 TIMING: 119240 CPU: 478.244, 0.00395967/step Wall: 478.244, 0.00395965/step, 0.000175984 hours remaining, 109.558594 MB of memory in use. ENERGY: 119240 576.8905 1618.6977 1979.9179 91.6313 -15.1117 -1093.7244 149.0949 0.0000 2345.6487 5653.0449 259.0834 3307.3962 5681.6861 253.8492 PRESSURE: 119280 0 0 0 0 0 0 0 0 0 GPRESSURE: 119280 0 0 0 0 0 0 0 0 0 PRESSAVG: 119280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119280 0 0 0 0 0 0 0 0 0 TIMING: 119280 CPU: 478.402, 0.0039559/step Wall: 478.402, 0.0039559/step, 0.000131863 hours remaining, 109.558594 MB of memory in use. ENERGY: 119280 587.5382 1636.4886 1967.6856 92.1758 -14.2680 -1097.6176 137.6308 0.0000 2362.3663 5671.9996 260.9299 3309.6333 5698.1907 254.4710 PRESSURE: 119320 0 0 0 0 0 0 0 0 0 GPRESSURE: 119320 0 0 0 0 0 0 0 0 0 PRESSAVG: 119320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119320 0 0 0 0 0 0 0 0 0 TIMING: 119320 CPU: 478.56, 0.00395812/step Wall: 478.56, 0.00395815/step, 8.79588e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 119320 621.5285 1684.2493 1967.5072 88.6216 -15.1211 -1104.0517 142.6234 0.0000 2285.1440 5670.5012 252.4005 3385.3572 5696.4324 256.7556 PRESSURE: 119360 0 0 0 0 0 0 0 0 0 GPRESSURE: 119360 0 0 0 0 0 0 0 0 0 PRESSAVG: 119360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119360 0 0 0 0 0 0 0 0 0 TIMING: 119360 CPU: 478.719, 0.00395257/step Wall: 478.719, 0.00395257/step, 4.39175e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 119360 588.7546 1656.1602 1969.2676 96.0532 -15.0568 -1073.3027 138.9441 0.0000 2309.7333 5670.5537 255.1165 3360.8203 5699.0979 255.1320 PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 PRESSAVG: 119400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119400 0 0 0 0 0 0 0 0 0 TIMING: 119400 CPU: 478.876, 0.00394693/step Wall: 478.876, 0.00394693/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 119400 579.4798 1667.2943 1981.3828 88.6620 -15.6794 -1054.3427 142.3584 0.0000 2292.3321 5681.4873 253.1945 3389.1552 5708.9999 254.2855 TCL: Setting parameter langevintemp to 258 TCL: Running for 600 steps PRESSURE: 119400 0 0 0 0 0 0 0 0 0 GPRESSURE: 119400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 119400 579.4798 1667.2943 1981.3828 88.6620 -15.6794 -1054.3427 142.3584 0.0000 2292.2932 5681.4484 253.1902 3389.1551 5708.8397 253.1902 PRESSURE: 119440 0 0 0 0 0 0 0 0 0 GPRESSURE: 119440 0 0 0 0 0 0 0 0 0 PRESSAVG: 119440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119440 CPU: 479.041, 0.00397953/step Wall: 479.041, 0.00397955/step, 0.000619041 hours remaining, 109.558594 MB of memory in use. ENERGY: 119440 599.2449 1667.4807 1978.0848 85.9961 -14.8759 -1084.8785 146.7674 0.0000 2288.5020 5666.3216 252.7714 3377.8196 5694.5789 255.4427 PRESSURE: 119480 0 0 0 0 0 0 0 0 0 GPRESSURE: 119480 0 0 0 0 0 0 0 0 0 PRESSAVG: 119480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119480 CPU: 479.199, 0.00395333/step Wall: 479.199, 0.00395333/step, 0.000571036 hours remaining, 109.558594 MB of memory in use. ENERGY: 119480 601.0635 1664.7661 1968.6461 86.7808 -15.5841 -1055.2677 148.3790 0.0000 2284.0687 5682.8525 252.2817 3398.7838 5711.0183 255.0171 PRESSURE: 119520 0 0 0 0 0 0 0 0 0 GPRESSURE: 119520 0 0 0 0 0 0 0 0 0 PRESSAVG: 119520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119520 CPU: 479.357, 0.00395178/step Wall: 479.357, 0.00395178/step, 0.000526903 hours remaining, 109.558594 MB of memory in use. ENERGY: 119520 574.6733 1701.1784 1969.0069 103.3904 -15.1768 -1109.6211 158.1867 0.0000 2295.5619 5677.1995 253.5512 3381.6376 5704.2596 255.0098 PRESSURE: 119560 0 0 0 0 0 0 0 0 0 GPRESSURE: 119560 0 0 0 0 0 0 0 0 0 PRESSAVG: 119560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119560 CPU: 479.516, 0.00395887/step Wall: 479.516, 0.00395887/step, 0.000483862 hours remaining, 109.558594 MB of memory in use. ENERGY: 119560 581.6479 1691.1459 1987.6637 90.3036 -14.7853 -1106.2851 165.6130 0.0000 2299.4167 5694.7204 253.9770 3395.3037 5720.7116 254.4349 PRESSURE: 119600 0 0 0 0 0 0 0 0 0 GPRESSURE: 119600 0 0 0 0 0 0 0 0 0 PRESSAVG: 119600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119600 CPU: 479.674, 0.003956/step Wall: 479.674, 0.003956/step, 0.000439555 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 119600 580.7927 1679.0577 1964.6277 92.0997 -15.5985 -1102.9644 156.9779 0.0000 2361.4794 5716.4722 260.8320 3354.9928 5745.3377 257.4768 PRESSURE: 119640 0 0 0 0 0 0 0 0 0 GPRESSURE: 119640 0 0 0 0 0 0 0 0 0 PRESSAVG: 119640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119640 CPU: 479.832, 0.00395387/step Wall: 479.832, 0.00395387/step, 0.000395387 hours remaining, 109.558594 MB of memory in use. ENERGY: 119640 618.2307 1659.6684 1983.0082 92.1583 -15.5398 -1125.0623 150.0476 0.0000 2356.2197 5718.7308 260.2510 3362.5111 5747.9780 258.0682 PRESSURE: 119680 0 0 0 0 0 0 0 0 0 GPRESSURE: 119680 0 0 0 0 0 0 0 0 0 PRESSAVG: 119680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119680 CPU: 479.992, 0.00398598/step Wall: 479.992, 0.00398598/step, 0.000354309 hours remaining, 109.558594 MB of memory in use. ENERGY: 119680 571.6106 1710.2001 1979.6269 82.7778 -15.7946 -1066.1204 147.5219 0.0000 2318.3042 5728.1264 256.0632 3409.8222 5758.6838 257.8535 PRESSURE: 119720 0 0 0 0 0 0 0 0 0 GPRESSURE: 119720 0 0 0 0 0 0 0 0 0 PRESSAVG: 119720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119720 CPU: 480.15, 0.00395442/step Wall: 480.15, 0.00395442/step, 0.000307566 hours remaining, 109.558594 MB of memory in use. ENERGY: 119720 569.2562 1715.0918 1977.1915 94.5756 -15.7866 -1087.5396 139.8051 0.0000 2334.1423 5726.7362 257.8125 3392.5939 5754.3595 260.1311 PRESSURE: 119760 0 0 0 0 0 0 0 0 0 GPRESSURE: 119760 0 0 0 0 0 0 0 0 0 PRESSAVG: 119760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 119760 CPU: 480.308, 0.00395113/step Wall: 480.308, 0.00395113/step, 0.000263408 hours remaining, 109.558594 MB of memory in use. ENERGY: 119760 603.9368 1672.5482 1974.6630 101.4284 -15.6792 -1116.4935 147.6768 0.0000 2350.4832 5718.5637 259.6174 3368.0805 5749.1141 258.6046 PRESSURE: 119800 0 0 0 0 0 0 0 0 0 GPRESSURE: 119800 0 0 0 0 0 0 0 0 0 PRESSAVG: 119800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119800 0 0 0 0 0 0 0 0 0 TIMING: 119800 CPU: 480.466, 0.00395493/step Wall: 480.466, 0.00395493/step, 0.000219718 hours remaining, 109.558594 MB of memory in use. ENERGY: 119800 565.0621 1711.5545 1978.2301 106.4536 -15.9667 -1069.1664 144.8969 0.0000 2305.8169 5726.8809 254.6839 3421.0641 5752.2625 257.2091 PRESSURE: 119840 0 0 0 0 0 0 0 0 0 GPRESSURE: 119840 0 0 0 0 0 0 0 0 0 PRESSAVG: 119840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119840 0 0 0 0 0 0 0 0 0 TIMING: 119840 CPU: 480.624, 0.00395547/step Wall: 480.624, 0.00395547/step, 0.000175799 hours remaining, 109.558594 MB of memory in use. ENERGY: 119840 593.0156 1670.9158 1986.2572 84.7056 -15.6793 -1102.1792 147.8900 0.0000 2358.3228 5723.2484 260.4833 3364.9257 5752.9232 257.5685 PRESSURE: 119880 0 0 0 0 0 0 0 0 0 GPRESSURE: 119880 0 0 0 0 0 0 0 0 0 PRESSAVG: 119880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119880 0 0 0 0 0 0 0 0 0 TIMING: 119880 CPU: 480.782, 0.00395473/step Wall: 480.782, 0.00395473/step, 0.000131824 hours remaining, 109.558594 MB of memory in use. ENERGY: 119880 611.2320 1663.9467 1952.7908 92.1987 -15.8742 -1112.5109 152.0391 0.0000 2371.2727 5715.0948 261.9137 3343.8221 5745.3169 257.6305 PRESSURE: 119920 0 0 0 0 0 0 0 0 0 GPRESSURE: 119920 0 0 0 0 0 0 0 0 0 PRESSAVG: 119920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119920 0 0 0 0 0 0 0 0 0 TIMING: 119920 CPU: 480.942, 0.00398628/step Wall: 480.942, 0.00398628/step, 8.85839e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 119920 589.3769 1697.6319 1938.1902 97.4998 -15.7214 -1086.7942 149.4252 0.0000 2335.6882 5705.2966 257.9833 3369.6084 5735.4949 258.7376 PRESSURE: 119960 0 0 0 0 0 0 0 0 0 GPRESSURE: 119960 0 0 0 0 0 0 0 0 0 PRESSAVG: 119960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 119960 0 0 0 0 0 0 0 0 0 TIMING: 119960 CPU: 481.1, 0.00395015/step Wall: 481.1, 0.00395015/step, 4.38905e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 119960 569.8551 1705.5574 1953.3800 101.2380 -15.7251 -1116.5391 151.2188 0.0000 2322.6852 5671.6705 256.5471 3348.9852 5700.0018 256.3827 PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 PRESSAVG: 120000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120000 0 0 0 0 0 0 0 0 0 TIMING: 120000 CPU: 481.258, 0.00394803/step Wall: 481.258, 0.00394803/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 571.6744 1672.9801 1967.6049 92.9496 -15.0583 -1086.0193 145.9359 0.0000 2318.8422 5668.9095 256.1226 3350.0673 5697.9719 255.4919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 120000 WRITING COORDINATES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 120000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 259 TCL: Running for 600 steps PRESSURE: 120000 0 0 0 0 0 0 0 0 0 GPRESSURE: 120000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120000 571.6744 1672.9801 1967.6049 92.9496 -15.0583 -1086.0193 145.9359 0.0000 2318.8089 5668.8762 256.1189 3350.0673 5696.6192 256.1189 PRESSURE: 120040 0 0 0 0 0 0 0 0 0 GPRESSURE: 120040 0 0 0 0 0 0 0 0 0 PRESSAVG: 120040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120040 CPU: 481.457, 0.00395472/step Wall: 481.457, 0.00395472/step, 0.000615179 hours remaining, 109.558594 MB of memory in use. ENERGY: 120040 563.5695 1670.9864 1950.8351 100.4567 -14.9511 -1077.7548 159.1623 0.0000 2331.8344 5684.1384 257.5576 3352.3040 5712.5069 254.5277 PRESSURE: 120080 0 0 0 0 0 0 0 0 0 GPRESSURE: 120080 0 0 0 0 0 0 0 0 0 PRESSAVG: 120080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120080 CPU: 481.615, 0.00395435/step Wall: 481.615, 0.00395435/step, 0.000571184 hours remaining, 109.558594 MB of memory in use. ENERGY: 120080 572.2723 1686.5309 1976.8325 103.6974 -15.9756 -1113.9274 159.2540 0.0000 2322.0533 5690.7375 256.4773 3368.6842 5718.3977 255.3286 LDB: ============= START OF LOAD BALANCING ============== 484.089 LDB: ============== END OF LOAD BALANCING =============== 484.089 LDB: =============== DONE WITH MIGRATION ================ 484.089 PRESSURE: 120120 0 0 0 0 0 0 0 0 0 GPRESSURE: 120120 0 0 0 0 0 0 0 0 0 PRESSAVG: 120120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120120 CPU: 481.773, 0.0039624/step Wall: 481.773, 0.0039624/step, 0.00052832 hours remaining, 109.558594 MB of memory in use. ENERGY: 120120 591.7638 1608.1813 1974.8220 102.3257 -15.2540 -1084.6783 158.6727 0.0000 2333.1314 5668.9646 257.7009 3335.8332 5699.1320 255.0273 PRESSURE: 120160 0 0 0 0 0 0 0 0 0 GPRESSURE: 120160 0 0 0 0 0 0 0 0 0 PRESSAVG: 120160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120160 CPU: 481.933, 0.00399375/step Wall: 481.933, 0.00399375/step, 0.000488125 hours remaining, 109.558594 MB of memory in use. ENERGY: 120160 604.1521 1677.0483 1958.7319 101.6533 -16.2792 -1112.4605 139.2824 0.0000 2323.4749 5675.6033 256.6343 3352.1284 5702.4187 255.5750 LDB: ============= START OF LOAD BALANCING ============== 484.486 LDB: ============== END OF LOAD BALANCING =============== 484.486 LDB: =============== DONE WITH MIGRATION ================ 484.486 PRESSURE: 120200 0 0 0 0 0 0 0 0 0 GPRESSURE: 120200 0 0 0 0 0 0 0 0 0 PRESSAVG: 120200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120200 CPU: 482.092, 0.0039615/step Wall: 482.092, 0.0039615/step, 0.000440166 hours remaining, 109.558594 MB of memory in use. ENERGY: 120200 566.8119 1685.5219 1979.7719 94.3347 -15.5690 -1081.9167 151.9508 0.0000 2295.3913 5676.2968 253.5324 3380.9054 5704.0250 257.4417 PRESSURE: 120240 0 0 0 0 0 0 0 0 0 GPRESSURE: 120240 0 0 0 0 0 0 0 0 0 PRESSAVG: 120240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120240 CPU: 482.25, 0.0039514/step Wall: 482.25, 0.0039514/step, 0.00039514 hours remaining, 109.558594 MB of memory in use. ENERGY: 120240 582.5170 1670.0208 1998.3795 94.4258 -15.0511 -1129.5100 150.3258 0.0000 2311.4485 5662.5563 255.3059 3351.1078 5688.8480 254.8310 PRESSURE: 120280 0 0 0 0 0 0 0 0 0 GPRESSURE: 120280 0 0 0 0 0 0 0 0 0 PRESSAVG: 120280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120280 CPU: 482.408, 0.00395167/step Wall: 482.408, 0.00395167/step, 0.00035126 hours remaining, 109.558594 MB of memory in use. ENERGY: 120280 554.4696 1620.2991 1968.1267 109.1322 -16.2578 -1065.3829 141.3675 0.0000 2349.4119 5661.1663 259.4991 3311.7544 5688.6416 256.7655 PRESSURE: 120320 0 0 0 0 0 0 0 0 0 GPRESSURE: 120320 0 0 0 0 0 0 0 0 0 PRESSAVG: 120320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120320 CPU: 482.566, 0.003957/step Wall: 482.566, 0.003957/step, 0.000307766 hours remaining, 109.558594 MB of memory in use. ENERGY: 120320 566.8737 1661.7145 1980.4717 86.2936 -16.9330 -1085.5862 144.1136 0.0000 2333.9815 5670.9295 257.7948 3336.9480 5698.0627 256.4901 PRESSURE: 120360 0 0 0 0 0 0 0 0 0 GPRESSURE: 120360 0 0 0 0 0 0 0 0 0 PRESSAVG: 120360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120360 CPU: 482.724, 0.0039514/step Wall: 482.724, 0.0039514/step, 0.000263427 hours remaining, 109.558594 MB of memory in use. ENERGY: 120360 581.2667 1706.4581 1980.0026 96.7535 -16.5801 -1115.4727 150.5455 0.0000 2291.7522 5674.7257 253.1304 3382.9736 5702.6128 256.8661 PRESSURE: 120400 0 0 0 0 0 0 0 0 0 GPRESSURE: 120400 0 0 0 0 0 0 0 0 0 PRESSAVG: 120400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120400 0 0 0 0 0 0 0 0 0 TIMING: 120400 CPU: 482.882, 0.0039544/step Wall: 482.882, 0.0039544/step, 0.000219689 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120400 588.5452 1642.7151 1971.1248 92.9361 -15.1952 -1102.5860 148.7517 0.0000 2337.4679 5663.7595 258.1798 3326.2916 5693.0900 256.0816 PRESSURE: 120440 0 0 0 0 0 0 0 0 0 GPRESSURE: 120440 0 0 0 0 0 0 0 0 0 PRESSAVG: 120440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120440 0 0 0 0 0 0 0 0 0 TIMING: 120440 CPU: 483.042, 0.00398347/step Wall: 483.042, 0.00398347/step, 0.000177043 hours remaining, 109.558594 MB of memory in use. ENERGY: 120440 588.0304 1649.4931 2001.0473 90.3707 -15.1016 -1136.6775 152.0509 0.0000 2352.3526 5681.5659 259.8239 3329.2133 5708.4475 256.9515 PRESSURE: 120480 0 0 0 0 0 0 0 0 0 GPRESSURE: 120480 0 0 0 0 0 0 0 0 0 PRESSAVG: 120480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120480 0 0 0 0 0 0 0 0 0 TIMING: 120480 CPU: 483.2, 0.00395457/step Wall: 483.2, 0.00395457/step, 0.000131819 hours remaining, 109.558594 MB of memory in use. ENERGY: 120480 575.3646 1655.9317 1975.7613 91.3458 -15.7176 -1062.8117 155.0494 0.0000 2308.0387 5682.9621 254.9293 3374.9235 5711.2269 256.5214 PRESSURE: 120520 0 0 0 0 0 0 0 0 0 GPRESSURE: 120520 0 0 0 0 0 0 0 0 0 PRESSAVG: 120520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120520 0 0 0 0 0 0 0 0 0 TIMING: 120520 CPU: 483.358, 0.00395347/step Wall: 483.358, 0.00395345/step, 8.78545e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 120520 602.4932 1680.4184 1982.8621 84.0638 -16.0000 -1113.5617 152.1807 0.0000 2294.3709 5666.8275 253.4197 3372.4565 5693.3516 253.9139 PRESSURE: 120560 0 0 0 0 0 0 0 0 0 GPRESSURE: 120560 0 0 0 0 0 0 0 0 0 PRESSAVG: 120560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120560 0 0 0 0 0 0 0 0 0 TIMING: 120560 CPU: 483.516, 0.0039565/step Wall: 483.516, 0.00395653/step, 4.39614e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 120560 551.8620 1657.6375 1958.3863 94.1153 -16.4821 -1076.3008 144.8099 0.0000 2342.1778 5656.2060 258.7001 3314.0281 5685.9007 254.9471 PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 PRESSAVG: 120600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120600 0 0 0 0 0 0 0 0 0 TIMING: 120600 CPU: 483.674, 0.0039459/step Wall: 483.674, 0.0039459/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 120600 555.9034 1685.3958 1976.2632 91.6876 -15.8163 -1087.1912 153.6151 0.0000 2313.7670 5673.6246 255.5620 3359.8576 5702.0893 254.6850 TCL: Setting parameter langevintemp to 260 TCL: Running for 600 steps PRESSURE: 120600 0 0 0 0 0 0 0 0 0 GPRESSURE: 120600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 120600 555.9034 1685.3958 1976.2632 91.6876 -15.8163 -1087.1912 153.6151 0.0000 2313.7311 5673.5887 255.5580 3359.8576 5701.7795 255.5580 PRESSURE: 120640 0 0 0 0 0 0 0 0 0 GPRESSURE: 120640 0 0 0 0 0 0 0 0 0 PRESSAVG: 120640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120640 CPU: 483.838, 0.00395088/step Wall: 483.838, 0.00395088/step, 0.000614581 hours remaining, 109.558594 MB of memory in use. ENERGY: 120640 550.2884 1660.2860 1993.0448 107.0649 -15.4362 -1099.5525 152.4753 0.0000 2326.1586 5674.3294 256.9307 3348.1708 5705.3283 256.9007 PRESSURE: 120680 0 0 0 0 0 0 0 0 0 GPRESSURE: 120680 0 0 0 0 0 0 0 0 0 PRESSAVG: 120680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120680 CPU: 483.997, 0.0039888/step Wall: 483.997, 0.0039888/step, 0.00057616 hours remaining, 109.558594 MB of memory in use. ENERGY: 120680 547.7071 1705.6253 1964.5139 91.8141 -15.5854 -1094.0285 145.4824 0.0000 2330.9162 5676.4451 257.4562 3345.5289 5703.6825 255.4794 PRESSURE: 120720 0 0 0 0 0 0 0 0 0 GPRESSURE: 120720 0 0 0 0 0 0 0 0 0 PRESSAVG: 120720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120720 CPU: 484.155, 0.0039523/step Wall: 484.155, 0.0039523/step, 0.000526973 hours remaining, 109.558594 MB of memory in use. ENERGY: 120720 572.9280 1666.2030 2000.8294 101.6431 -16.5173 -1078.2377 150.7496 0.0000 2275.3904 5672.9885 251.3232 3397.5980 5702.4928 254.1415 PRESSURE: 120760 0 0 0 0 0 0 0 0 0 GPRESSURE: 120760 0 0 0 0 0 0 0 0 0 PRESSAVG: 120760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120760 CPU: 484.313, 0.00395197/step Wall: 484.313, 0.00395197/step, 0.000483019 hours remaining, 109.558594 MB of memory in use. ENERGY: 120760 584.3764 1702.0150 1973.9605 85.7728 -16.9259 -1127.9530 143.3803 0.0000 2309.0310 5653.6572 255.0389 3344.6262 5681.3197 255.3895 PRESSURE: 120800 0 0 0 0 0 0 0 0 0 GPRESSURE: 120800 0 0 0 0 0 0 0 0 0 PRESSAVG: 120800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120800 CPU: 484.472, 0.00395365/step Wall: 484.472, 0.00395365/step, 0.000439294 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 120800 561.8108 1668.8368 1977.1753 88.3191 -16.5662 -1085.3296 143.1540 0.0000 2308.6911 5646.0913 255.0014 3337.4002 5674.6743 254.6894 PRESSURE: 120840 0 0 0 0 0 0 0 0 0 GPRESSURE: 120840 0 0 0 0 0 0 0 0 0 PRESSAVG: 120840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120840 CPU: 484.63, 0.00395707/step Wall: 484.63, 0.00395707/step, 0.000395707 hours remaining, 109.558594 MB of memory in use. ENERGY: 120840 581.3582 1687.1613 1975.5284 89.9508 -16.7550 -1095.9722 142.7422 0.0000 2282.7409 5646.7547 252.1351 3364.0137 5673.6509 253.5292 PRESSURE: 120880 0 0 0 0 0 0 0 0 0 GPRESSURE: 120880 0 0 0 0 0 0 0 0 0 PRESSAVG: 120880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120880 CPU: 484.788, 0.00394985/step Wall: 484.788, 0.00394985/step, 0.000351098 hours remaining, 109.558594 MB of memory in use. ENERGY: 120880 554.3502 1676.5094 1952.5799 103.0360 -16.1540 -1099.8120 148.0936 0.0000 2346.3581 5664.9612 259.1618 3318.6031 5694.8676 255.9962 PRESSURE: 120920 0 0 0 0 0 0 0 0 0 GPRESSURE: 120920 0 0 0 0 0 0 0 0 0 PRESSAVG: 120920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120920 CPU: 484.947, 0.00398642/step Wall: 484.947, 0.00398642/step, 0.000310055 hours remaining, 109.558594 MB of memory in use. ENERGY: 120920 549.5087 1702.1339 1982.9831 84.3583 -15.4497 -1095.7468 156.3690 0.0000 2326.9079 5691.0643 257.0135 3364.1564 5717.9951 255.5523 PRESSURE: 120960 0 0 0 0 0 0 0 0 0 GPRESSURE: 120960 0 0 0 0 0 0 0 0 0 PRESSAVG: 120960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 120960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 120960 CPU: 485.105, 0.00395113/step Wall: 485.105, 0.00395113/step, 0.000263408 hours remaining, 109.558594 MB of memory in use. ENERGY: 120960 564.3385 1705.0033 1971.9859 91.4689 -15.5754 -1063.8960 147.5380 0.0000 2280.7556 5681.6188 251.9158 3400.8632 5708.9066 256.1095 PRESSURE: 121000 0 0 0 0 0 0 0 0 0 GPRESSURE: 121000 0 0 0 0 0 0 0 0 0 PRESSAVG: 121000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121000 0 0 0 0 0 0 0 0 0 TIMING: 121000 CPU: 485.263, 0.0039529/step Wall: 485.263, 0.0039529/step, 0.000219606 hours remaining, 109.558594 MB of memory in use. ENERGY: 121000 568.8291 1623.8019 1987.7991 88.1299 -15.3828 -1069.1558 146.1776 0.0000 2370.4980 5700.6972 261.8281 3330.1992 5730.0361 257.0362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 121000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 121000 WRITING COORDINATES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 121000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 121040 0 0 0 0 0 0 0 0 0 GPRESSURE: 121040 0 0 0 0 0 0 0 0 0 PRESSAVG: 121040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121040 0 0 0 0 0 0 0 0 0 TIMING: 121040 CPU: 485.453, 0.00473167/step Wall: 485.453, 0.00473167/step, 0.000210297 hours remaining, 109.558594 MB of memory in use. ENERGY: 121040 585.6901 1686.3260 1976.7648 94.1760 -17.2119 -1086.1001 139.2157 0.0000 2327.7842 5706.6449 257.1103 3378.8606 5734.2134 257.0785 PRESSURE: 121080 0 0 0 0 0 0 0 0 0 GPRESSURE: 121080 0 0 0 0 0 0 0 0 0 PRESSAVG: 121080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121080 0 0 0 0 0 0 0 0 0 TIMING: 121080 CPU: 485.611, 0.00395467/step Wall: 485.611, 0.00395467/step, 0.000131822 hours remaining, 109.558594 MB of memory in use. ENERGY: 121080 614.5759 1668.9738 1993.7318 93.4328 -15.3477 -1088.6729 135.3277 0.0000 2325.5514 5727.5727 256.8636 3402.0213 5757.2343 257.5863 PRESSURE: 121120 0 0 0 0 0 0 0 0 0 GPRESSURE: 121120 0 0 0 0 0 0 0 0 0 PRESSAVG: 121120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121120 0 0 0 0 0 0 0 0 0 TIMING: 121120 CPU: 485.769, 0.00394963/step Wall: 485.769, 0.00394963/step, 8.77696e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 121120 591.5749 1698.3043 1977.9100 97.2272 -14.6592 -1071.5000 140.0503 0.0000 2325.1949 5744.1024 256.8242 3418.9075 5771.1655 259.2389 PRESSURE: 121160 0 0 0 0 0 0 0 0 0 GPRESSURE: 121160 0 0 0 0 0 0 0 0 0 PRESSAVG: 121160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121160 0 0 0 0 0 0 0 0 0 TIMING: 121160 CPU: 485.928, 0.00398214/step Wall: 485.928, 0.00398214/step, 4.42461e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 121160 595.8888 1696.6011 1974.6097 93.7346 -15.4448 -1101.8695 155.2602 0.0000 2353.6757 5752.4557 259.9700 3398.7800 5782.0938 260.3171 PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 PRESSAVG: 121200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121200 0 0 0 0 0 0 0 0 0 TIMING: 121200 CPU: 486.086, 0.00394685/step Wall: 486.086, 0.00394685/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121200 590.5188 1673.6895 1970.4545 103.9246 -16.3648 -1081.2021 140.0664 0.0000 2375.9967 5757.0836 262.4355 3381.0869 5786.1727 260.4989 TCL: Setting parameter langevintemp to 261 TCL: Running for 600 steps PRESSURE: 121200 0 0 0 0 0 0 0 0 0 GPRESSURE: 121200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121200 590.5188 1673.6895 1970.4545 103.9246 -16.3648 -1081.2021 140.0664 0.0000 2375.9609 5757.0478 262.4315 3381.0869 5784.4919 262.4315 PRESSURE: 121240 0 0 0 0 0 0 0 0 0 GPRESSURE: 121240 0 0 0 0 0 0 0 0 0 PRESSAVG: 121240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121240 CPU: 486.25, 0.00394858/step Wall: 486.25, 0.00394858/step, 0.000614223 hours remaining, 109.558594 MB of memory in use. ENERGY: 121240 610.2557 1718.4234 1953.6254 86.7757 -15.8759 -1083.5486 150.9333 0.0000 2336.0373 5756.6262 258.0218 3420.5889 5784.2517 260.7429 PRESSURE: 121280 0 0 0 0 0 0 0 0 0 GPRESSURE: 121280 0 0 0 0 0 0 0 0 0 PRESSAVG: 121280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121280 CPU: 486.408, 0.00395218/step Wall: 486.408, 0.00395218/step, 0.00057087 hours remaining, 109.558594 MB of memory in use. ENERGY: 121280 571.8580 1687.8023 1967.6380 100.1091 -14.8868 -1078.1046 158.3457 0.0000 2355.5445 5748.3063 260.1765 3392.7617 5777.6896 258.9456 PRESSURE: 121320 0 0 0 0 0 0 0 0 0 GPRESSURE: 121320 0 0 0 0 0 0 0 0 0 PRESSAVG: 121320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121320 CPU: 486.566, 0.00395803/step Wall: 486.566, 0.003958/step, 0.000527734 hours remaining, 109.558594 MB of memory in use. ENERGY: 121320 557.5794 1731.1777 1984.3784 93.5894 -15.5718 -1102.4841 148.3194 0.0000 2333.7050 5730.6935 257.7642 3396.9885 5757.6896 260.6030 PRESSURE: 121360 0 0 0 0 0 0 0 0 0 GPRESSURE: 121360 0 0 0 0 0 0 0 0 0 PRESSAVG: 121360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121360 CPU: 486.724, 0.00395063/step Wall: 486.724, 0.00395065/step, 0.000482857 hours remaining, 109.558594 MB of memory in use. ENERGY: 121360 566.2119 1684.5712 1965.3679 94.4889 -15.2190 -1078.0641 143.2054 0.0000 2372.0292 5732.5915 261.9972 3360.5623 5763.6380 259.0474 PRESSURE: 121400 0 0 0 0 0 0 0 0 0 GPRESSURE: 121400 0 0 0 0 0 0 0 0 0 PRESSAVG: 121400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121400 CPU: 486.882, 0.00395175/step Wall: 486.882, 0.00395175/step, 0.000439083 hours remaining, 109.558594 MB of memory in use. ENERGY: 121400 568.6385 1715.9929 1965.6303 83.4097 -15.5175 -1066.9330 142.1112 0.0000 2346.5744 5739.9066 259.1857 3393.3322 5768.8746 258.4697 PRESSURE: 121440 0 0 0 0 0 0 0 0 0 GPRESSURE: 121440 0 0 0 0 0 0 0 0 0 PRESSAVG: 121440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121440 CPU: 487.042, 0.00398925/step Wall: 487.042, 0.00398925/step, 0.000398925 hours remaining, 109.558594 MB of memory in use. ENERGY: 121440 572.6167 1707.5743 1968.7775 90.7993 -14.6329 -1076.1529 144.1991 0.0000 2322.1027 5715.2837 256.4827 3393.1810 5743.6111 258.6199 PRESSURE: 121480 0 0 0 0 0 0 0 0 0 GPRESSURE: 121480 0 0 0 0 0 0 0 0 0 PRESSAVG: 121480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121480 CPU: 487.2, 0.0039555/step Wall: 487.2, 0.0039555/step, 0.0003516 hours remaining, 109.558594 MB of memory in use. ENERGY: 121480 588.7064 1669.1939 1960.5559 85.6973 -15.3100 -1075.2906 138.2472 0.0000 2371.0756 5722.8758 261.8919 3351.8002 5751.2317 258.9235 PRESSURE: 121520 0 0 0 0 0 0 0 0 0 GPRESSURE: 121520 0 0 0 0 0 0 0 0 0 PRESSAVG: 121520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121520 CPU: 487.358, 0.00395628/step Wall: 487.358, 0.00395628/step, 0.00030771 hours remaining, 109.558594 MB of memory in use. ENERGY: 121520 597.1273 1718.3865 1964.5767 89.7599 -14.8018 -1111.9336 144.5500 0.0000 2323.8100 5711.4750 256.6713 3387.6650 5741.5951 258.1351 PRESSURE: 121560 0 0 0 0 0 0 0 0 0 GPRESSURE: 121560 0 0 0 0 0 0 0 0 0 PRESSAVG: 121560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121560 CPU: 487.516, 0.0039564/step Wall: 487.516, 0.0039564/step, 0.00026376 hours remaining, 109.558594 MB of memory in use. ENERGY: 121560 581.3449 1709.7754 1982.5717 87.5419 -15.5292 -1077.1252 154.1791 0.0000 2320.4947 5743.2534 256.3051 3422.7586 5771.0988 258.1007 PRESSURE: 121600 0 0 0 0 0 0 0 0 0 GPRESSURE: 121600 0 0 0 0 0 0 0 0 0 PRESSAVG: 121600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121600 0 0 0 0 0 0 0 0 0 TIMING: 121600 CPU: 487.675, 0.00395563/step Wall: 487.675, 0.00395563/step, 0.000219757 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 121600 604.6651 1700.3717 1970.8529 76.1043 -14.9318 -1100.5747 140.6509 0.0000 2386.0064 5763.1447 263.5410 3377.1383 5793.0036 257.4048 PRESSURE: 121640 0 0 0 0 0 0 0 0 0 GPRESSURE: 121640 0 0 0 0 0 0 0 0 0 PRESSAVG: 121640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121640 0 0 0 0 0 0 0 0 0 TIMING: 121640 CPU: 487.833, 0.00395372/step Wall: 487.833, 0.00395372/step, 0.000175721 hours remaining, 109.558594 MB of memory in use. ENERGY: 121640 562.1488 1699.0182 1981.6142 88.1985 -16.1601 -1054.8302 141.6964 0.0000 2387.0635 5788.7493 263.6578 3401.6858 5817.6949 263.0046 PRESSURE: 121680 0 0 0 0 0 0 0 0 0 GPRESSURE: 121680 0 0 0 0 0 0 0 0 0 PRESSAVG: 121680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121680 0 0 0 0 0 0 0 0 0 TIMING: 121680 CPU: 487.992, 0.00398755/step Wall: 487.992, 0.00398755/step, 0.000132918 hours remaining, 109.558594 MB of memory in use. ENERGY: 121680 589.8528 1698.7848 1991.9989 94.0007 -15.5007 -1094.1272 147.4787 0.0000 2360.0534 5772.5414 260.6745 3412.4880 5799.9093 261.0131 PRESSURE: 121720 0 0 0 0 0 0 0 0 0 GPRESSURE: 121720 0 0 0 0 0 0 0 0 0 PRESSAVG: 121720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121720 0 0 0 0 0 0 0 0 0 TIMING: 121720 CPU: 488.15, 0.00395012/step Wall: 488.15, 0.00395012/step, 8.77806e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 121720 580.9478 1705.7171 1980.6089 96.7124 -16.5281 -1081.3841 156.4439 0.0000 2337.9517 5760.4696 258.2333 3422.5179 5787.9247 259.8971 PRESSURE: 121760 0 0 0 0 0 0 0 0 0 GPRESSURE: 121760 0 0 0 0 0 0 0 0 0 PRESSAVG: 121760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121760 0 0 0 0 0 0 0 0 0 TIMING: 121760 CPU: 488.309, 0.0039588/step Wall: 488.309, 0.0039588/step, 4.39867e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 121760 580.7678 1690.2566 2002.1361 84.2777 -15.9606 -1041.4566 134.5345 0.0000 2323.3826 5757.9382 256.6241 3434.5556 5785.3136 258.6004 PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 PRESSAVG: 121800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121800 0 0 0 0 0 0 0 0 0 TIMING: 121800 CPU: 488.467, 0.00394975/step Wall: 488.467, 0.00394975/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 121800 598.0008 1702.8371 2002.9766 86.7317 -15.4107 -1094.9395 147.6311 0.0000 2335.3569 5763.1840 257.9467 3427.8271 5793.7183 260.7505 TCL: Setting parameter langevintemp to 262 TCL: Running for 600 steps PRESSURE: 121800 0 0 0 0 0 0 0 0 0 GPRESSURE: 121800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 121800 598.0008 1702.8371 2002.9766 86.7317 -15.4107 -1094.9395 147.6311 0.0000 2335.3162 5763.1432 257.9422 3427.8271 5791.7149 257.9422 PRESSURE: 121840 0 0 0 0 0 0 0 0 0 GPRESSURE: 121840 0 0 0 0 0 0 0 0 0 PRESSAVG: 121840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121840 CPU: 488.631, 0.00395392/step Wall: 488.631, 0.00395392/step, 0.000615055 hours remaining, 109.558594 MB of memory in use. ENERGY: 121840 557.8379 1684.3469 1977.3519 89.5182 -15.1211 -1082.1761 149.6396 0.0000 2390.1585 5751.5559 263.9997 3361.3973 5780.3427 259.0815 PRESSURE: 121880 0 0 0 0 0 0 0 0 0 GPRESSURE: 121880 0 0 0 0 0 0 0 0 0 PRESSAVG: 121880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121880 CPU: 488.789, 0.0039545/step Wall: 488.789, 0.0039545/step, 0.000571206 hours remaining, 109.558594 MB of memory in use. ENERGY: 121880 566.1382 1674.4102 1984.1747 89.5519 -16.3214 -1041.7176 147.5116 0.0000 2367.9491 5771.6968 261.5466 3403.7477 5799.2638 260.8259 PRESSURE: 121920 0 0 0 0 0 0 0 0 0 GPRESSURE: 121920 0 0 0 0 0 0 0 0 0 PRESSAVG: 121920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121920 CPU: 488.948, 0.00398937/step Wall: 488.948, 0.00398937/step, 0.000531917 hours remaining, 109.558594 MB of memory in use. ENERGY: 121920 595.4309 1692.6057 1977.0143 101.4668 -16.3383 -1063.3122 159.5787 0.0000 2325.9363 5772.3821 256.9061 3446.4459 5799.4184 261.7767 PRESSURE: 121960 0 0 0 0 0 0 0 0 0 GPRESSURE: 121960 0 0 0 0 0 0 0 0 0 PRESSAVG: 121960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 121960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 121960 CPU: 489.106, 0.00395257/step Wall: 489.106, 0.00395257/step, 0.000483092 hours remaining, 109.558594 MB of memory in use. ENERGY: 121960 573.9249 1684.1725 1980.7368 85.3771 -15.4346 -1063.6390 154.2788 0.0000 2383.6873 5783.1039 263.2849 3399.4167 5815.8505 260.2953 PRESSURE: 122000 0 0 0 0 0 0 0 0 0 GPRESSURE: 122000 0 0 0 0 0 0 0 0 0 PRESSAVG: 122000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122000 CPU: 489.265, 0.00396017/step Wall: 489.265, 0.00396017/step, 0.000440019 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122000 599.0952 1719.4794 1966.8396 93.1667 -15.9610 -1091.9574 139.8958 0.0000 2385.6628 5796.2210 263.5031 3410.5582 5823.8192 261.3286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 122000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 122000 WRITING COORDINATES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 122000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 122040 0 0 0 0 0 0 0 0 0 GPRESSURE: 122040 0 0 0 0 0 0 0 0 0 PRESSAVG: 122040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122040 CPU: 489.461, 0.00489893/step Wall: 489.461, 0.00489893/step, 0.000489893 hours remaining, 109.558594 MB of memory in use. ENERGY: 122040 623.6845 1720.8025 1979.1061 87.4682 -15.2051 -1079.0618 149.3174 0.0000 2350.0280 5816.1398 259.5671 3466.1118 5844.0622 264.9398 PRESSURE: 122080 0 0 0 0 0 0 0 0 0 GPRESSURE: 122080 0 0 0 0 0 0 0 0 0 PRESSAVG: 122080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122080 CPU: 489.619, 0.00395592/step Wall: 489.619, 0.00395592/step, 0.000351638 hours remaining, 109.558594 MB of memory in use. ENERGY: 122080 599.8950 1677.9620 1963.5447 92.2067 -15.8225 -1069.7074 155.5145 0.0000 2374.4465 5778.0396 262.2642 3403.5932 5808.9652 260.8366 PRESSURE: 122120 0 0 0 0 0 0 0 0 0 GPRESSURE: 122120 0 0 0 0 0 0 0 0 0 PRESSAVG: 122120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122120 CPU: 489.777, 0.00395434/step Wall: 489.777, 0.00395434/step, 0.00030756 hours remaining, 109.558594 MB of memory in use. ENERGY: 122120 587.6378 1726.6009 1974.9012 83.7370 -14.9626 -1098.9822 156.9754 0.0000 2358.9422 5774.8497 260.5517 3415.9075 5803.2616 261.3588 PRESSURE: 122160 0 0 0 0 0 0 0 0 0 GPRESSURE: 122160 0 0 0 0 0 0 0 0 0 PRESSAVG: 122160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122160 CPU: 489.937, 0.00398748/step Wall: 489.937, 0.00398746/step, 0.00026583 hours remaining, 109.558594 MB of memory in use. ENERGY: 122160 636.5018 1741.1780 1962.8944 83.3855 -16.3378 -1105.0897 147.6909 0.0000 2316.4572 5766.6801 255.8591 3450.2230 5793.0709 261.3342 PRESSURE: 122200 0 0 0 0 0 0 0 0 0 GPRESSURE: 122200 0 0 0 0 0 0 0 0 0 PRESSAVG: 122200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122200 0 0 0 0 0 0 0 0 0 TIMING: 122200 CPU: 490.095, 0.00395295/step Wall: 490.095, 0.00395297/step, 0.00021961 hours remaining, 109.558594 MB of memory in use. ENERGY: 122200 563.1936 1661.1804 1968.2614 85.5435 -16.6234 -1048.7517 134.0118 0.0000 2409.8408 5756.6563 266.1736 3346.8155 5785.2715 261.9328 PRESSURE: 122240 0 0 0 0 0 0 0 0 0 GPRESSURE: 122240 0 0 0 0 0 0 0 0 0 PRESSAVG: 122240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122240 0 0 0 0 0 0 0 0 0 TIMING: 122240 CPU: 490.253, 0.00395047/step Wall: 490.253, 0.00395047/step, 0.000175576 hours remaining, 109.558594 MB of memory in use. ENERGY: 122240 604.7949 1697.3300 2003.6208 103.4787 -17.0131 -1108.3108 143.8025 0.0000 2341.4253 5769.1283 258.6169 3427.7030 5798.2711 260.5156 PRESSURE: 122280 0 0 0 0 0 0 0 0 0 GPRESSURE: 122280 0 0 0 0 0 0 0 0 0 PRESSAVG: 122280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122280 0 0 0 0 0 0 0 0 0 TIMING: 122280 CPU: 490.411, 0.00395368/step Wall: 490.411, 0.00395368/step, 0.000131789 hours remaining, 109.558594 MB of memory in use. ENERGY: 122280 627.1287 1685.5960 1985.0621 83.2100 -16.6655 -1116.3203 140.5035 0.0000 2382.4916 5771.0060 263.1528 3388.5144 5801.1016 260.5451 PRESSURE: 122320 0 0 0 0 0 0 0 0 0 GPRESSURE: 122320 0 0 0 0 0 0 0 0 0 PRESSAVG: 122320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122320 0 0 0 0 0 0 0 0 0 TIMING: 122320 CPU: 490.569, 0.00396032/step Wall: 490.569, 0.00396032/step, 8.80072e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 122320 603.7351 1694.9802 1984.7112 88.4073 -15.9372 -1071.3979 133.2703 0.0000 2346.3981 5764.1671 259.1662 3417.7690 5791.1773 262.4913 PRESSURE: 122360 0 0 0 0 0 0 0 0 0 GPRESSURE: 122360 0 0 0 0 0 0 0 0 0 PRESSAVG: 122360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122360 0 0 0 0 0 0 0 0 0 TIMING: 122360 CPU: 490.728, 0.00395527/step Wall: 490.728, 0.00395527/step, 4.39475e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 122360 596.3939 1700.4598 1980.1199 87.8898 -15.8583 -1060.8646 138.8761 0.0000 2367.7329 5794.7495 261.5227 3427.0166 5822.8393 262.3983 PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 PRESSAVG: 122400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122400 0 0 0 0 0 0 0 0 0 TIMING: 122400 CPU: 490.885, 0.00394665/step Wall: 490.885, 0.00394665/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122400 612.8997 1702.8462 1976.2781 104.1555 -15.9316 -1084.3471 146.7963 0.0000 2356.1200 5798.8171 260.2400 3442.6971 5825.3641 261.9006 TCL: Setting parameter langevintemp to 263 TCL: Running for 600 steps PRESSURE: 122400 0 0 0 0 0 0 0 0 0 GPRESSURE: 122400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122400 612.8997 1702.8462 1976.2781 104.1555 -15.9316 -1084.3471 146.7963 0.0000 2356.0828 5798.7798 260.2359 3442.6971 5826.3633 260.2359 PRESSURE: 122440 0 0 0 0 0 0 0 0 0 GPRESSURE: 122440 0 0 0 0 0 0 0 0 0 PRESSAVG: 122440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122440 CPU: 491.051, 0.00398443/step Wall: 491.051, 0.00398443/step, 0.0006198 hours remaining, 109.558594 MB of memory in use. ENERGY: 122440 596.0812 1704.7751 1977.5917 96.8158 -14.9741 -1083.3082 146.5821 0.0000 2375.4063 5798.9699 262.3702 3423.5636 5825.8563 261.7562 PRESSURE: 122480 0 0 0 0 0 0 0 0 0 GPRESSURE: 122480 0 0 0 0 0 0 0 0 0 PRESSAVG: 122480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122480 CPU: 491.209, 0.00395278/step Wall: 491.209, 0.00395278/step, 0.000570957 hours remaining, 109.558594 MB of memory in use. ENERGY: 122480 585.8490 1717.7537 2001.8883 103.5153 -14.2039 -1114.8390 144.2318 0.0000 2363.1003 5787.2954 261.0110 3424.1951 5818.1709 261.6994 PRESSURE: 122520 0 0 0 0 0 0 0 0 0 GPRESSURE: 122520 0 0 0 0 0 0 0 0 0 PRESSAVG: 122520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122520 CPU: 491.367, 0.0039524/step Wall: 491.367, 0.0039524/step, 0.000526986 hours remaining, 109.558594 MB of memory in use. ENERGY: 122520 601.7224 1673.1467 1989.0409 90.8546 -15.3933 -1098.1264 146.7774 0.0000 2398.6816 5786.7040 264.9411 3388.0224 5819.4429 260.4401 PRESSURE: 122560 0 0 0 0 0 0 0 0 0 GPRESSURE: 122560 0 0 0 0 0 0 0 0 0 PRESSAVG: 122560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122560 CPU: 491.525, 0.00395763/step Wall: 491.525, 0.00395763/step, 0.00048371 hours remaining, 109.558594 MB of memory in use. ENERGY: 122560 619.3144 1676.6500 1967.3716 89.0922 -16.8522 -1074.9665 146.9489 0.0000 2398.0803 5805.6388 264.8747 3407.5585 5835.6407 263.4984 PRESSURE: 122600 0 0 0 0 0 0 0 0 0 GPRESSURE: 122600 0 0 0 0 0 0 0 0 0 PRESSAVG: 122600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122600 CPU: 491.683, 0.00395407/step Wall: 491.683, 0.00395407/step, 0.000439341 hours remaining, 109.558594 MB of memory in use. ENERGY: 122600 602.0699 1758.3052 1950.1487 93.5367 -15.3460 -1108.4335 150.9243 0.0000 2379.6226 5810.8278 262.8359 3431.2052 5840.3508 262.9073 PRESSURE: 122640 0 0 0 0 0 0 0 0 0 GPRESSURE: 122640 0 0 0 0 0 0 0 0 0 PRESSAVG: 122640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122640 CPU: 491.841, 0.0039565/step Wall: 491.841, 0.0039565/step, 0.00039565 hours remaining, 109.558594 MB of memory in use. ENERGY: 122640 553.9443 1725.3108 1954.0796 96.5758 -16.3899 -1042.2977 141.1830 0.0000 2407.0678 5819.4737 265.8673 3412.4059 5851.7569 262.7293 PRESSURE: 122680 0 0 0 0 0 0 0 0 0 GPRESSURE: 122680 0 0 0 0 0 0 0 0 0 PRESSAVG: 122680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122680 CPU: 492.001, 0.00398585/step Wall: 492.001, 0.00398585/step, 0.000354297 hours remaining, 109.558594 MB of memory in use. ENERGY: 122680 594.0730 1726.3278 1987.6790 90.0397 -15.4592 -1108.0082 144.0520 0.0000 2421.8301 5840.5342 267.4979 3418.7041 5870.5326 263.0497 PRESSURE: 122720 0 0 0 0 0 0 0 0 0 GPRESSURE: 122720 0 0 0 0 0 0 0 0 0 PRESSAVG: 122720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122720 CPU: 492.159, 0.0039557/step Wall: 492.159, 0.0039557/step, 0.000307666 hours remaining, 109.558594 MB of memory in use. ENERGY: 122720 583.0800 1705.2441 1991.2312 97.6077 -15.8360 -1111.2637 156.0822 0.0000 2445.8413 5851.9866 270.1500 3406.1454 5882.1448 267.5490 PRESSURE: 122760 0 0 0 0 0 0 0 0 0 GPRESSURE: 122760 0 0 0 0 0 0 0 0 0 PRESSAVG: 122760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 122760 CPU: 492.317, 0.0039549/step Wall: 492.317, 0.0039549/step, 0.00026366 hours remaining, 109.558594 MB of memory in use. ENERGY: 122760 578.3855 1698.8660 1993.8863 99.2641 -15.7848 -1051.4687 161.3764 0.0000 2401.9615 5866.4863 265.3033 3464.5248 5897.9879 266.3416 PRESSURE: 122800 0 0 0 0 0 0 0 0 0 GPRESSURE: 122800 0 0 0 0 0 0 0 0 0 PRESSAVG: 122800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122800 0 0 0 0 0 0 0 0 0 TIMING: 122800 CPU: 492.476, 0.00395762/step Wall: 492.476, 0.00395762/step, 0.000219868 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 122800 625.1641 1757.5434 1994.3170 102.0244 -15.5168 -1119.9389 140.4729 0.0000 2383.4356 5867.5018 263.2571 3484.0662 5897.3135 265.1727 PRESSURE: 122840 0 0 0 0 0 0 0 0 0 GPRESSURE: 122840 0 0 0 0 0 0 0 0 0 PRESSAVG: 122840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122840 0 0 0 0 0 0 0 0 0 TIMING: 122840 CPU: 492.634, 0.00395703/step Wall: 492.634, 0.00395703/step, 0.000175868 hours remaining, 109.558594 MB of memory in use. ENERGY: 122840 606.3167 1689.1222 2001.8094 85.3794 -15.6214 -1061.9204 128.8914 0.0000 2416.6162 5850.5934 266.9220 3433.9773 5878.3643 266.9594 PRESSURE: 122880 0 0 0 0 0 0 0 0 0 GPRESSURE: 122880 0 0 0 0 0 0 0 0 0 PRESSAVG: 122880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122880 0 0 0 0 0 0 0 0 0 TIMING: 122880 CPU: 492.792, 0.0039533/step Wall: 492.792, 0.0039533/step, 0.000131777 hours remaining, 109.558594 MB of memory in use. ENERGY: 122880 597.1717 1736.2287 1981.1214 94.4837 -14.6943 -1102.0561 148.1965 0.0000 2441.9038 5882.3553 269.7151 3440.4515 5914.5003 265.2334 PRESSURE: 122920 0 0 0 0 0 0 0 0 0 GPRESSURE: 122920 0 0 0 0 0 0 0 0 0 PRESSAVG: 122920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122920 0 0 0 0 0 0 0 0 0 TIMING: 122920 CPU: 492.951, 0.00398032/step Wall: 492.951, 0.00398032/step, 8.84516e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 122920 596.8164 1730.1950 1988.6059 101.0035 -14.7858 -1090.8334 149.7304 0.0000 2427.4260 5888.1579 268.1160 3460.7319 5919.9790 267.8393 PRESSURE: 122960 0 0 0 0 0 0 0 0 0 GPRESSURE: 122960 0 0 0 0 0 0 0 0 0 PRESSAVG: 122960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 122960 0 0 0 0 0 0 0 0 0 TIMING: 122960 CPU: 493.109, 0.00395517/step Wall: 493.109, 0.00395517/step, 4.39464e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 122960 641.7703 1717.5753 1967.0457 99.8612 -15.1284 -1075.1655 148.0055 0.0000 2395.7846 5879.7488 264.6211 3483.9641 5906.2400 266.8347 PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 PRESSAVG: 123000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123000 0 0 0 0 0 0 0 0 0 TIMING: 123000 CPU: 493.268, 0.00396015/step Wall: 493.268, 0.00396015/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 123000 624.9903 1699.9865 1977.9679 85.7095 -15.5872 -1073.4976 135.3084 0.0000 2445.7842 5880.6618 270.1437 3434.8777 5911.1333 267.5668 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 123000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 123000 WRITING COORDINATES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 123000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 264 TCL: Running for 600 steps PRESSURE: 123000 0 0 0 0 0 0 0 0 0 GPRESSURE: 123000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 123000 624.9903 1699.9865 1977.9679 85.7095 -15.5872 -1073.4976 135.3084 0.0000 2445.7450 5880.6226 270.1393 3434.8777 5910.7423 270.1393 PRESSURE: 123040 0 0 0 0 0 0 0 0 0 GPRESSURE: 123040 0 0 0 0 0 0 0 0 0 PRESSAVG: 123040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123040 CPU: 493.466, 0.0039747/step Wall: 493.466, 0.0039747/step, 0.000618287 hours remaining, 109.558594 MB of memory in use. ENERGY: 123040 599.2533 1745.6254 1985.8358 91.4959 -16.0962 -1096.8540 132.7449 0.0000 2432.2396 5874.2446 268.6476 3442.0050 5904.1544 268.5734 PRESSURE: 123080 0 0 0 0 0 0 0 0 0 GPRESSURE: 123080 0 0 0 0 0 0 0 0 0 PRESSAVG: 123080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123080 CPU: 493.624, 0.00395738/step Wall: 493.624, 0.00395736/step, 0.000571618 hours remaining, 109.558594 MB of memory in use. ENERGY: 123080 636.9569 1763.7451 1985.7913 86.1316 -16.2835 -1108.1874 143.3545 0.0000 2359.2332 5850.7415 260.5839 3491.5084 5879.5148 266.6825 PRESSURE: 123120 0 0 0 0 0 0 0 0 0 GPRESSURE: 123120 0 0 0 0 0 0 0 0 0 PRESSAVG: 123120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123120 CPU: 493.782, 0.00395358/step Wall: 493.782, 0.0039536/step, 0.000527147 hours remaining, 109.558594 MB of memory in use. ENERGY: 123120 633.1056 1674.9474 1986.2552 92.4029 -15.3077 -1095.8195 149.0459 0.0000 2402.4009 5827.0308 265.3519 3424.6299 5857.1210 265.0627 PRESSURE: 123160 0 0 0 0 0 0 0 0 0 GPRESSURE: 123160 0 0 0 0 0 0 0 0 0 PRESSAVG: 123160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123160 CPU: 493.942, 0.00398662/step Wall: 493.942, 0.0039866/step, 0.000487251 hours remaining, 109.558594 MB of memory in use. ENERGY: 123160 582.3500 1725.8250 1989.1187 94.8017 -14.8542 -1089.8414 159.0910 0.0000 2409.1734 5855.6642 266.0999 3446.4907 5885.4334 265.3855 PRESSURE: 123200 0 0 0 0 0 0 0 0 0 GPRESSURE: 123200 0 0 0 0 0 0 0 0 0 PRESSAVG: 123200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123200 CPU: 494.1, 0.00395638/step Wall: 494.1, 0.0039564/step, 0.0004396 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123200 592.0941 1724.6036 1949.7421 97.8545 -16.4936 -1080.2754 169.4180 0.0000 2405.2642 5842.2076 265.6681 3436.9433 5873.2081 266.5269 PRESSURE: 123240 0 0 0 0 0 0 0 0 0 GPRESSURE: 123240 0 0 0 0 0 0 0 0 0 PRESSAVG: 123240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123240 CPU: 494.258, 0.00395515/step Wall: 494.258, 0.00395515/step, 0.000395515 hours remaining, 109.558594 MB of memory in use. ENERGY: 123240 617.5780 1670.1082 1974.7113 102.1045 -15.9805 -1095.9890 161.6294 0.0000 2424.4493 5838.6112 267.7872 3414.1619 5869.3077 264.2989 PRESSURE: 123280 0 0 0 0 0 0 0 0 0 GPRESSURE: 123280 0 0 0 0 0 0 0 0 0 PRESSAVG: 123280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123280 CPU: 494.416, 0.00395463/step Wall: 494.416, 0.00395463/step, 0.000351522 hours remaining, 109.558594 MB of memory in use. ENERGY: 123280 602.3246 1712.4400 1978.9414 89.0117 -16.2174 -1085.6828 144.2953 0.0000 2429.2463 5854.3590 268.3170 3425.1128 5884.2659 265.0570 PRESSURE: 123320 0 0 0 0 0 0 0 0 0 GPRESSURE: 123320 0 0 0 0 0 0 0 0 0 PRESSAVG: 123320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123320 CPU: 494.575, 0.00395852/step Wall: 494.575, 0.00395852/step, 0.000307885 hours remaining, 109.558594 MB of memory in use. ENERGY: 123320 584.1031 1695.0341 1971.8977 99.6582 -16.5178 -1054.0694 146.9081 0.0000 2430.5732 5857.5873 268.4636 3427.0141 5886.0125 266.8000 PRESSURE: 123360 0 0 0 0 0 0 0 0 0 GPRESSURE: 123360 0 0 0 0 0 0 0 0 0 PRESSAVG: 123360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123360 CPU: 494.733, 0.00395495/step Wall: 494.733, 0.00395495/step, 0.000263664 hours remaining, 109.558594 MB of memory in use. ENERGY: 123360 592.7602 1747.4758 2005.6216 103.2845 -16.5766 -1074.4164 144.7185 0.0000 2339.7539 5842.6215 258.4323 3502.8677 5871.6623 264.2229 PRESSURE: 123400 0 0 0 0 0 0 0 0 0 GPRESSURE: 123400 0 0 0 0 0 0 0 0 0 PRESSAVG: 123400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123400 0 0 0 0 0 0 0 0 0 TIMING: 123400 CPU: 494.891, 0.00394973/step Wall: 494.891, 0.00394973/step, 0.000219429 hours remaining, 109.558594 MB of memory in use. ENERGY: 123400 563.1648 1725.0173 1975.0185 95.3972 -17.2467 -1082.9532 135.3147 0.0000 2423.5715 5817.2840 267.6902 3393.7125 5848.0184 264.7645 PRESSURE: 123440 0 0 0 0 0 0 0 0 0 GPRESSURE: 123440 0 0 0 0 0 0 0 0 0 PRESSAVG: 123440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123440 0 0 0 0 0 0 0 0 0 TIMING: 123440 CPU: 495.05, 0.00398394/step Wall: 495.05, 0.00398394/step, 0.000177064 hours remaining, 109.558594 MB of memory in use. ENERGY: 123440 596.7802 1723.4612 2000.2298 96.7513 -16.0065 -1086.3070 140.8993 0.0000 2357.7081 5813.5163 260.4154 3455.8082 5840.8419 264.3633 PRESSURE: 123480 0 0 0 0 0 0 0 0 0 GPRESSURE: 123480 0 0 0 0 0 0 0 0 0 PRESSAVG: 123480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123480 0 0 0 0 0 0 0 0 0 TIMING: 123480 CPU: 495.208, 0.00395238/step Wall: 495.208, 0.00395238/step, 0.000131746 hours remaining, 109.558594 MB of memory in use. ENERGY: 123480 596.7382 1700.6919 2003.3388 99.1797 -15.9085 -1089.7852 156.3864 0.0000 2373.6096 5824.2510 262.1718 3450.6413 5851.5898 263.0323 PRESSURE: 123520 0 0 0 0 0 0 0 0 0 GPRESSURE: 123520 0 0 0 0 0 0 0 0 0 PRESSAVG: 123520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123520 0 0 0 0 0 0 0 0 0 TIMING: 123520 CPU: 495.366, 0.00395257/step Wall: 495.366, 0.00395257/step, 8.7835e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 123520 562.0300 1746.9125 1984.2427 97.3614 -14.6858 -1085.0589 162.1097 0.0000 2371.7064 5824.6180 261.9616 3452.9115 5854.9293 262.9556 PRESSURE: 123560 0 0 0 0 0 0 0 0 0 GPRESSURE: 123560 0 0 0 0 0 0 0 0 0 PRESSAVG: 123560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123560 0 0 0 0 0 0 0 0 0 TIMING: 123560 CPU: 495.525, 0.00395638/step Wall: 495.525, 0.00395638/step, 4.39598e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 123560 587.6477 1708.2410 1971.9764 80.4590 -14.0287 -1089.5565 154.9026 0.0000 2410.1157 5809.7573 266.2040 3399.6415 5840.2740 262.2472 PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 PRESSAVG: 123600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123600 0 0 0 0 0 0 0 0 0 TIMING: 123600 CPU: 495.682, 0.00394717/step Wall: 495.682, 0.00394717/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123600 597.6543 1716.1180 1981.4091 95.9519 -14.5249 -1063.5492 143.1726 0.0000 2351.4854 5807.7172 259.7281 3456.2318 5837.1143 262.2475 TCL: Setting parameter langevintemp to 265 TCL: Running for 600 steps PRESSURE: 123600 0 0 0 0 0 0 0 0 0 GPRESSURE: 123600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 123600 597.6543 1716.1180 1981.4091 95.9519 -14.5249 -1063.5492 143.1726 0.0000 2351.4494 5807.6812 259.7241 3456.2318 5836.5857 259.7241 PRESSURE: 123640 0 0 0 0 0 0 0 0 0 GPRESSURE: 123640 0 0 0 0 0 0 0 0 0 PRESSAVG: 123640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123640 CPU: 495.846, 0.00395312/step Wall: 495.846, 0.00395312/step, 0.00061493 hours remaining, 109.558594 MB of memory in use. ENERGY: 123640 611.7856 1733.6793 1961.9228 90.1479 -14.7209 -1062.4409 140.3521 0.0000 2369.6593 5830.3852 261.7355 3460.7259 5858.6618 262.6004 PRESSURE: 123680 0 0 0 0 0 0 0 0 0 GPRESSURE: 123680 0 0 0 0 0 0 0 0 0 PRESSAVG: 123680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123680 CPU: 496.007, 0.00402398/step Wall: 496.007, 0.00402398/step, 0.000581241 hours remaining, 109.558594 MB of memory in use. ENERGY: 123680 549.1060 1755.3890 1984.7143 84.1476 -14.9802 -1060.9161 141.7205 0.0000 2374.4767 5813.6577 262.2676 3439.1810 5844.4478 264.2394 PRESSURE: 123720 0 0 0 0 0 0 0 0 0 GPRESSURE: 123720 0 0 0 0 0 0 0 0 0 PRESSAVG: 123720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123720 CPU: 496.165, 0.00395153/step Wall: 496.165, 0.00395153/step, 0.00052687 hours remaining, 109.558594 MB of memory in use. ENERGY: 123720 569.9419 1712.0029 2001.6247 93.4233 -15.0464 -1079.5027 150.7724 0.0000 2415.3682 5848.5843 266.7841 3433.2161 5877.8229 264.6229 PRESSURE: 123760 0 0 0 0 0 0 0 0 0 GPRESSURE: 123760 0 0 0 0 0 0 0 0 0 PRESSAVG: 123760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123760 CPU: 496.323, 0.0039537/step Wall: 496.323, 0.0039537/step, 0.00048323 hours remaining, 109.558594 MB of memory in use. ENERGY: 123760 610.6948 1698.2737 2000.0065 101.5109 -15.3997 -1061.1990 153.7972 0.0000 2366.2142 5853.8986 261.3550 3487.6844 5880.4182 262.8617 PRESSURE: 123800 0 0 0 0 0 0 0 0 0 GPRESSURE: 123800 0 0 0 0 0 0 0 0 0 PRESSAVG: 123800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123800 CPU: 496.482, 0.00395463/step Wall: 496.482, 0.00395463/step, 0.000439403 hours remaining, 109.558594 MB of memory in use. ENERGY: 123800 563.7929 1721.9193 1975.8129 93.3009 -15.8384 -1064.0597 132.8249 0.0000 2440.5864 5848.3392 269.5696 3407.7528 5877.9818 265.5342 PRESSURE: 123840 0 0 0 0 0 0 0 0 0 GPRESSURE: 123840 0 0 0 0 0 0 0 0 0 PRESSAVG: 123840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123840 CPU: 496.64, 0.00395783/step Wall: 496.64, 0.00395783/step, 0.000395783 hours remaining, 109.558594 MB of memory in use. ENERGY: 123840 567.4465 1714.3306 1956.4293 86.8602 -15.0500 -1067.5678 158.4481 0.0000 2414.0869 5814.9837 266.6426 3400.8968 5844.5402 263.8475 PRESSURE: 123880 0 0 0 0 0 0 0 0 0 GPRESSURE: 123880 0 0 0 0 0 0 0 0 0 PRESSAVG: 123880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123880 CPU: 496.798, 0.0039522/step Wall: 496.798, 0.0039522/step, 0.000351307 hours remaining, 109.558594 MB of memory in use. ENERGY: 123880 581.6748 1723.4076 1978.4127 82.8181 -14.6346 -1083.2798 163.7200 0.0000 2402.8778 5834.9966 265.4045 3432.1187 5864.7588 262.9780 PRESSURE: 123920 0 0 0 0 0 0 0 0 0 GPRESSURE: 123920 0 0 0 0 0 0 0 0 0 PRESSAVG: 123920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123920 CPU: 496.957, 0.00397598/step Wall: 496.957, 0.00397598/step, 0.000309243 hours remaining, 109.558594 MB of memory in use. ENERGY: 123920 618.3780 1697.6741 1974.7459 93.6604 -14.7318 -1110.3365 156.7462 0.0000 2424.6424 5840.7786 267.8085 3416.1363 5871.2098 265.1590 PRESSURE: 123960 0 0 0 0 0 0 0 0 0 GPRESSURE: 123960 0 0 0 0 0 0 0 0 0 PRESSAVG: 123960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 123960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 123960 CPU: 497.115, 0.0039536/step Wall: 497.115, 0.0039536/step, 0.000263573 hours remaining, 109.558594 MB of memory in use. ENERGY: 123960 559.7523 1741.2812 2009.1531 99.9653 -15.8402 -1055.5972 144.5580 0.0000 2343.1883 5826.4608 258.8117 3483.2724 5854.6045 263.9069 PRESSURE: 124000 0 0 0 0 0 0 0 0 0 GPRESSURE: 124000 0 0 0 0 0 0 0 0 0 PRESSAVG: 124000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124000 0 0 0 0 0 0 0 0 0 TIMING: 124000 CPU: 497.273, 0.0039567/step Wall: 497.273, 0.0039567/step, 0.000219817 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124000 609.2509 1721.3890 1971.0396 90.1941 -14.8329 -1074.6110 148.8249 0.0000 2357.6310 5808.8856 260.4069 3451.2546 5835.8810 263.4844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 124000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 124000 WRITING COORDINATES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 124000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 124040 0 0 0 0 0 0 0 0 0 GPRESSURE: 124040 0 0 0 0 0 0 0 0 0 PRESSAVG: 124040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124040 0 0 0 0 0 0 0 0 0 TIMING: 124040 CPU: 497.47, 0.00490583/step Wall: 497.47, 0.00490583/step, 0.000218037 hours remaining, 109.558594 MB of memory in use. ENERGY: 124040 584.4224 1724.4786 1970.9957 86.2295 -14.9819 -1045.9774 144.6231 0.0000 2341.8946 5791.6844 258.6688 3449.7899 5818.8136 263.0309 PRESSURE: 124080 0 0 0 0 0 0 0 0 0 GPRESSURE: 124080 0 0 0 0 0 0 0 0 0 PRESSAVG: 124080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124080 0 0 0 0 0 0 0 0 0 TIMING: 124080 CPU: 497.628, 0.00395892/step Wall: 497.628, 0.00395892/step, 0.000131964 hours remaining, 109.558594 MB of memory in use. ENERGY: 124080 575.2805 1728.3965 1979.6874 102.1344 -15.3241 -1064.9129 155.9893 0.0000 2350.0266 5811.2777 259.5670 3461.2511 5839.0784 262.5864 LDB: ============= START OF LOAD BALANCING ============== 500.079 LDB: ============== END OF LOAD BALANCING =============== 500.079 LDB: =============== DONE WITH MIGRATION ================ 500.079 PRESSURE: 124120 0 0 0 0 0 0 0 0 0 GPRESSURE: 124120 0 0 0 0 0 0 0 0 0 PRESSAVG: 124120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124120 0 0 0 0 0 0 0 0 0 TIMING: 124120 CPU: 497.786, 0.00396215/step Wall: 497.786, 0.00396215/step, 8.80478e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 124120 565.8891 1676.8747 1992.1207 88.8057 -14.2704 -1058.0872 161.6085 0.0000 2384.1961 5797.1371 263.3411 3412.9410 5827.5681 261.6683 PRESSURE: 124160 0 0 0 0 0 0 0 0 0 GPRESSURE: 124160 0 0 0 0 0 0 0 0 0 PRESSAVG: 124160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124160 0 0 0 0 0 0 0 0 0 TIMING: 124160 CPU: 497.945, 0.00396415/step Wall: 497.945, 0.00396415/step, 4.40461e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 124160 584.2209 1676.0205 1974.9185 97.0029 -15.8282 -1041.1676 148.1726 0.0000 2372.4880 5795.8273 262.0479 3423.3394 5822.4655 261.8263 LDB: ============= START OF LOAD BALANCING ============== 500.476 LDB: ============== END OF LOAD BALANCING =============== 500.476 LDB: =============== DONE WITH MIGRATION ================ 500.476 PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 PRESSAVG: 124200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124200 0 0 0 0 0 0 0 0 0 TIMING: 124200 CPU: 498.104, 0.00397725/step Wall: 498.104, 0.00397722/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 124200 596.2146 1705.3858 1991.2745 96.0817 -14.8166 -1090.9599 142.8455 0.0000 2360.6952 5786.7208 260.7454 3426.0256 5815.7138 259.7726 TCL: Setting parameter langevintemp to 266 TCL: Running for 600 steps PRESSURE: 124200 0 0 0 0 0 0 0 0 0 GPRESSURE: 124200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 124200 596.2146 1705.3858 1991.2745 96.0817 -14.8166 -1090.9599 142.8455 0.0000 2360.6543 5786.6799 260.7408 3426.0257 5815.3625 260.7408 PRESSURE: 124240 0 0 0 0 0 0 0 0 0 GPRESSURE: 124240 0 0 0 0 0 0 0 0 0 PRESSAVG: 124240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124240 CPU: 498.268, 0.00394977/step Wall: 498.268, 0.00394977/step, 0.000614409 hours remaining, 109.558594 MB of memory in use. ENERGY: 124240 591.0571 1705.8086 1979.4144 94.3363 -15.4841 -1066.1828 139.8308 0.0000 2375.2300 5804.0102 262.3508 3428.7802 5829.5119 261.7208 PRESSURE: 124280 0 0 0 0 0 0 0 0 0 GPRESSURE: 124280 0 0 0 0 0 0 0 0 0 PRESSAVG: 124280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124280 CPU: 498.426, 0.00395207/step Wall: 498.426, 0.00395207/step, 0.000570855 hours remaining, 109.558594 MB of memory in use. ENERGY: 124280 596.9211 1703.8090 1998.4331 97.1412 -14.7520 -1087.2156 138.7563 0.0000 2379.2183 5812.3112 262.7913 3433.0929 5839.1838 262.8545 PRESSURE: 124320 0 0 0 0 0 0 0 0 0 GPRESSURE: 124320 0 0 0 0 0 0 0 0 0 PRESSAVG: 124320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124320 CPU: 498.584, 0.0039624/step Wall: 498.584, 0.0039624/step, 0.00052832 hours remaining, 109.558594 MB of memory in use. ENERGY: 124320 563.2971 1731.1022 1976.8427 86.4123 -13.6125 -1087.8221 155.1322 0.0000 2387.4272 5798.7790 263.6980 3411.3519 5826.6335 261.6612 PRESSURE: 124360 0 0 0 0 0 0 0 0 0 GPRESSURE: 124360 0 0 0 0 0 0 0 0 0 PRESSAVG: 124360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124360 CPU: 498.743, 0.00395342/step Wall: 498.743, 0.00395342/step, 0.000483196 hours remaining, 109.558594 MB of memory in use. ENERGY: 124360 577.3911 1727.4495 1972.0789 100.1522 -15.3340 -1089.9056 150.2152 0.0000 2377.6172 5799.6646 262.6144 3422.0474 5827.0317 263.5200 PRESSURE: 124400 0 0 0 0 0 0 0 0 0 GPRESSURE: 124400 0 0 0 0 0 0 0 0 0 PRESSAVG: 124400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124400 CPU: 498.901, 0.00395635/step Wall: 498.901, 0.00395635/step, 0.000439595 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124400 577.7422 1733.2977 1977.5390 98.5456 -15.0447 -1069.7605 151.5747 0.0000 2343.3181 5797.2121 258.8260 3453.8940 5828.2234 261.7573 PRESSURE: 124440 0 0 0 0 0 0 0 0 0 GPRESSURE: 124440 0 0 0 0 0 0 0 0 0 PRESSAVG: 124440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124440 CPU: 499.06, 0.003984/step Wall: 499.06, 0.003984/step, 0.0003984 hours remaining, 109.558594 MB of memory in use. ENERGY: 124440 561.5367 1716.1975 1989.1606 98.8277 -14.8033 -1063.3739 148.4563 0.0000 2386.8051 5822.8068 263.6293 3436.0016 5850.1570 263.4671 PRESSURE: 124480 0 0 0 0 0 0 0 0 0 GPRESSURE: 124480 0 0 0 0 0 0 0 0 0 PRESSAVG: 124480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124480 CPU: 499.218, 0.00395535/step Wall: 499.218, 0.00395533/step, 0.000351585 hours remaining, 109.558594 MB of memory in use. ENERGY: 124480 625.1106 1672.5684 1986.9376 93.8108 -15.5471 -1085.3682 144.4644 0.0000 2387.5904 5809.5668 263.7160 3421.9764 5836.2861 263.6611 PRESSURE: 124520 0 0 0 0 0 0 0 0 0 GPRESSURE: 124520 0 0 0 0 0 0 0 0 0 PRESSAVG: 124520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124520 CPU: 499.376, 0.00395285/step Wall: 499.376, 0.00395287/step, 0.000307446 hours remaining, 109.558594 MB of memory in use. ENERGY: 124520 580.7303 1717.7245 2017.6178 99.5404 -14.5425 -1075.7758 149.1330 0.0000 2306.8481 5781.2758 254.7978 3474.4277 5808.4703 262.6205 PRESSURE: 124560 0 0 0 0 0 0 0 0 0 GPRESSURE: 124560 0 0 0 0 0 0 0 0 0 PRESSAVG: 124560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124560 CPU: 499.535, 0.00395657/step Wall: 499.535, 0.00395657/step, 0.000263772 hours remaining, 109.558594 MB of memory in use. ENERGY: 124560 584.4702 1713.1590 1973.0038 88.4233 -15.4150 -1051.1794 151.6288 0.0000 2366.0469 5810.1376 261.3365 3444.0907 5840.8458 261.9575 PRESSURE: 124600 0 0 0 0 0 0 0 0 0 GPRESSURE: 124600 0 0 0 0 0 0 0 0 0 PRESSAVG: 124600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124600 0 0 0 0 0 0 0 0 0 TIMING: 124600 CPU: 499.693, 0.003953/step Wall: 499.693, 0.003953/step, 0.000219611 hours remaining, 109.558594 MB of memory in use. ENERGY: 124600 557.5035 1752.6143 1974.1232 100.4957 -15.7717 -1081.4346 146.7438 0.0000 2366.2222 5800.4964 261.3558 3434.2742 5828.1191 262.9088 PRESSURE: 124640 0 0 0 0 0 0 0 0 0 GPRESSURE: 124640 0 0 0 0 0 0 0 0 0 PRESSAVG: 124640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124640 0 0 0 0 0 0 0 0 0 TIMING: 124640 CPU: 499.851, 0.0039543/step Wall: 499.851, 0.0039543/step, 0.000175747 hours remaining, 109.558594 MB of memory in use. ENERGY: 124640 590.0337 1693.4015 1968.0128 90.2323 -15.6695 -1067.1935 138.9128 0.0000 2400.1165 5797.8466 265.0995 3397.7302 5826.7061 261.8701 PRESSURE: 124680 0 0 0 0 0 0 0 0 0 GPRESSURE: 124680 0 0 0 0 0 0 0 0 0 PRESSAVG: 124680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124680 0 0 0 0 0 0 0 0 0 TIMING: 124680 CPU: 500.01, 0.0039783/step Wall: 500.01, 0.0039783/step, 0.00013261 hours remaining, 109.558594 MB of memory in use. ENERGY: 124680 591.2487 1669.5670 2013.6017 99.1109 -16.2156 -1070.5683 146.9680 0.0000 2381.8686 5815.5811 263.0840 3433.7125 5843.3813 263.7517 PRESSURE: 124720 0 0 0 0 0 0 0 0 0 GPRESSURE: 124720 0 0 0 0 0 0 0 0 0 PRESSAVG: 124720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124720 0 0 0 0 0 0 0 0 0 TIMING: 124720 CPU: 500.168, 0.00395212/step Wall: 500.168, 0.00395212/step, 8.78249e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 124720 587.4767 1719.1836 1991.1558 91.6666 -15.6079 -1127.5923 163.8212 0.0000 2405.7339 5815.8375 265.7200 3410.1036 5847.1091 262.6989 PRESSURE: 124760 0 0 0 0 0 0 0 0 0 GPRESSURE: 124760 0 0 0 0 0 0 0 0 0 PRESSAVG: 124760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124760 0 0 0 0 0 0 0 0 0 TIMING: 124760 CPU: 500.326, 0.0039535/step Wall: 500.326, 0.0039535/step, 4.39278e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 124760 576.0099 1730.8709 1998.8147 97.4107 -15.7533 -1089.0171 164.8830 0.0000 2358.3061 5821.5251 260.4815 3463.2190 5852.1029 263.4579 PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 PRESSAVG: 124800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124800 0 0 0 0 0 0 0 0 0 TIMING: 124800 CPU: 500.484, 0.00394712/step Wall: 500.484, 0.00394712/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124800 571.5728 1787.2901 1997.0482 91.2540 -16.2248 -1097.2383 160.6005 0.0000 2353.4235 5847.7259 259.9422 3494.3024 5874.0258 262.0367 TCL: Setting parameter langevintemp to 267 TCL: Running for 600 steps PRESSURE: 124800 0 0 0 0 0 0 0 0 0 GPRESSURE: 124800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 124800 571.5728 1787.2901 1997.0482 91.2540 -16.2248 -1097.2383 160.6005 0.0000 2353.3871 5847.6895 259.9382 3494.3024 5874.3387 259.9382 PRESSURE: 124840 0 0 0 0 0 0 0 0 0 GPRESSURE: 124840 0 0 0 0 0 0 0 0 0 PRESSAVG: 124840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124840 CPU: 500.648, 0.00395293/step Wall: 500.648, 0.00395293/step, 0.0006149 hours remaining, 109.558594 MB of memory in use. ENERGY: 124840 583.7790 1728.6602 1984.1395 99.1683 -16.2235 -1089.7126 145.6912 0.0000 2410.6083 5846.1104 266.2584 3435.5021 5877.8684 264.4775 PRESSURE: 124880 0 0 0 0 0 0 0 0 0 GPRESSURE: 124880 0 0 0 0 0 0 0 0 0 PRESSAVG: 124880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124880 CPU: 500.806, 0.00395182/step Wall: 500.806, 0.00395182/step, 0.000570819 hours remaining, 109.558594 MB of memory in use. ENERGY: 124880 580.5118 1721.5472 1961.7795 96.5784 -15.9414 -1082.0112 141.4485 0.0000 2427.7321 5831.6448 268.1498 3403.9127 5859.5152 266.6325 PRESSURE: 124920 0 0 0 0 0 0 0 0 0 GPRESSURE: 124920 0 0 0 0 0 0 0 0 0 PRESSAVG: 124920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124920 CPU: 500.965, 0.0039737/step Wall: 500.965, 0.0039737/step, 0.000529826 hours remaining, 109.558594 MB of memory in use. ENERGY: 124920 594.4142 1706.3721 1993.3132 99.1040 -15.2466 -1097.0048 149.5883 0.0000 2403.4576 5833.9982 265.4686 3430.5405 5862.6416 264.2585 PRESSURE: 124960 0 0 0 0 0 0 0 0 0 GPRESSURE: 124960 0 0 0 0 0 0 0 0 0 PRESSAVG: 124960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 124960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 124960 CPU: 501.123, 0.00395488/step Wall: 501.123, 0.00395488/step, 0.000483374 hours remaining, 109.558594 MB of memory in use. ENERGY: 124960 579.0493 1759.3572 1958.6505 98.7420 -15.2971 -1096.6838 161.6004 0.0000 2395.7149 5841.1332 264.6134 3445.4183 5870.2336 264.8997 PRESSURE: 125000 0 0 0 0 0 0 0 0 0 GPRESSURE: 125000 0 0 0 0 0 0 0 0 0 PRESSAVG: 125000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125000 CPU: 501.282, 0.00395875/step Wall: 501.282, 0.00395875/step, 0.000439861 hours remaining, 109.558594 MB of memory in use. ENERGY: 125000 562.6634 1717.7808 1980.5624 93.5578 -15.2516 -1046.1594 151.8393 0.0000 2382.7013 5827.6940 263.1760 3444.9927 5855.3112 264.1335 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 125040 0 0 0 0 0 0 0 0 0 GPRESSURE: 125040 0 0 0 0 0 0 0 0 0 PRESSAVG: 125040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125040 CPU: 501.495, 0.00533308/step Wall: 501.495, 0.00533308/step, 0.000533308 hours remaining, 109.558594 MB of memory in use. ENERGY: 125040 575.2874 1681.2194 2003.4727 102.4588 -15.8190 -1066.6679 146.3422 0.0000 2398.1416 5824.4350 264.8814 3426.2935 5856.0284 264.0721 PRESSURE: 125080 0 0 0 0 0 0 0 0 0 GPRESSURE: 125080 0 0 0 0 0 0 0 0 0 PRESSAVG: 125080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125080 CPU: 501.653, 0.00395437/step Wall: 501.653, 0.00395437/step, 0.0003515 hours remaining, 109.558594 MB of memory in use. ENERGY: 125080 593.1132 1714.3700 1973.1700 92.9525 -15.1707 -1092.6709 145.1633 0.0000 2389.9923 5800.9196 263.9813 3410.9273 5833.2626 263.8744 PRESSURE: 125120 0 0 0 0 0 0 0 0 0 GPRESSURE: 125120 0 0 0 0 0 0 0 0 0 PRESSAVG: 125120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125120 CPU: 501.811, 0.00395538/step Wall: 501.811, 0.00395538/step, 0.00030764 hours remaining, 109.558594 MB of memory in use. ENERGY: 125120 598.2445 1676.0313 1977.0490 99.0401 -13.9656 -1079.0666 144.4141 0.0000 2394.1897 5795.9365 264.4449 3401.7468 5824.3786 263.5653 PRESSURE: 125160 0 0 0 0 0 0 0 0 0 GPRESSURE: 125160 0 0 0 0 0 0 0 0 0 PRESSAVG: 125160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125160 CPU: 501.971, 0.00398397/step Wall: 501.971, 0.00398397/step, 0.000265598 hours remaining, 109.558594 MB of memory in use. ENERGY: 125160 585.3734 1717.0752 1993.3711 99.2295 -14.5215 -1103.9230 144.7729 0.0000 2343.9119 5765.2895 258.8916 3421.3776 5795.9938 261.6335 PRESSURE: 125200 0 0 0 0 0 0 0 0 0 GPRESSURE: 125200 0 0 0 0 0 0 0 0 0 PRESSAVG: 125200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125200 0 0 0 0 0 0 0 0 0 TIMING: 125200 CPU: 502.129, 0.00395467/step Wall: 502.129, 0.00395467/step, 0.000219704 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125200 596.1721 1659.9570 1957.0692 82.3723 -15.3964 -1073.7980 144.8305 0.0000 2392.8438 5744.0504 264.2963 3351.2066 5776.3629 260.1745 PRESSURE: 125240 0 0 0 0 0 0 0 0 0 GPRESSURE: 125240 0 0 0 0 0 0 0 0 0 PRESSAVG: 125240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125240 0 0 0 0 0 0 0 0 0 TIMING: 125240 CPU: 502.287, 0.00395125/step Wall: 502.287, 0.00395125/step, 0.000175611 hours remaining, 109.558594 MB of memory in use. ENERGY: 125240 605.7471 1735.7468 1982.0431 84.5750 -14.7433 -1093.6990 144.9833 0.0000 2320.0993 5764.7524 256.2614 3444.6531 5791.1555 260.8070 PRESSURE: 125280 0 0 0 0 0 0 0 0 0 GPRESSURE: 125280 0 0 0 0 0 0 0 0 0 PRESSAVG: 125280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125280 0 0 0 0 0 0 0 0 0 TIMING: 125280 CPU: 502.445, 0.00395285/step Wall: 502.445, 0.00395283/step, 0.000131761 hours remaining, 109.558594 MB of memory in use. ENERGY: 125280 564.9497 1706.1700 1970.5303 101.8011 -15.0728 -1057.8363 145.5284 0.0000 2348.2523 5764.3225 259.3710 3416.0703 5792.6411 258.9578 PRESSURE: 125320 0 0 0 0 0 0 0 0 0 GPRESSURE: 125320 0 0 0 0 0 0 0 0 0 PRESSAVG: 125320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125320 0 0 0 0 0 0 0 0 0 TIMING: 125320 CPU: 502.603, 0.00395837/step Wall: 502.603, 0.0039584/step, 8.79644e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 125320 582.5470 1686.3496 1981.3705 92.5836 -13.3784 -1100.8800 150.9521 0.0000 2385.4858 5765.0301 263.4836 3379.5443 5794.5365 261.2899 PRESSURE: 125360 0 0 0 0 0 0 0 0 0 GPRESSURE: 125360 0 0 0 0 0 0 0 0 0 PRESSAVG: 125360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125360 0 0 0 0 0 0 0 0 0 TIMING: 125360 CPU: 502.761, 0.00395138/step Wall: 502.761, 0.00395138/step, 4.39042e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 125360 575.0260 1763.1117 1970.5826 88.8669 -15.6400 -1099.0441 145.2593 0.0000 2347.2774 5775.4399 259.2633 3428.1625 5804.5453 261.8276 PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 PRESSAVG: 125400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125400 0 0 0 0 0 0 0 0 0 TIMING: 125400 CPU: 502.919, 0.00394822/step Wall: 502.919, 0.00394822/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 125400 559.9860 1727.2036 1953.7854 91.2659 -15.2265 -1051.2631 143.7343 0.0000 2378.3258 5787.8114 262.6927 3409.4855 5816.9956 263.2262 TCL: Setting parameter langevintemp to 268 TCL: Running for 600 steps PRESSURE: 125400 0 0 0 0 0 0 0 0 0 GPRESSURE: 125400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 125400 559.9860 1727.2036 1953.7854 91.2659 -15.2265 -1051.2631 143.7343 0.0000 2378.2875 5787.7730 262.6885 3409.4855 5816.5080 262.6885 PRESSURE: 125440 0 0 0 0 0 0 0 0 0 GPRESSURE: 125440 0 0 0 0 0 0 0 0 0 PRESSAVG: 125440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125440 CPU: 503.084, 0.00397568/step Wall: 503.084, 0.00397568/step, 0.000618439 hours remaining, 109.558594 MB of memory in use. ENERGY: 125440 569.9876 1766.3277 1948.1726 88.3344 -16.2658 -1092.4466 137.7874 0.0000 2370.1740 5772.0713 261.7923 3401.8973 5802.1799 261.7870 PRESSURE: 125480 0 0 0 0 0 0 0 0 0 GPRESSURE: 125480 0 0 0 0 0 0 0 0 0 PRESSAVG: 125480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125480 CPU: 503.242, 0.00395572/step Wall: 503.242, 0.00395572/step, 0.000571382 hours remaining, 109.558594 MB of memory in use. ENERGY: 125480 573.3190 1719.9488 1954.9145 91.3629 -15.8492 -1064.4962 146.3313 0.0000 2351.6622 5757.1933 259.7476 3405.5311 5787.7545 261.8491 PRESSURE: 125520 0 0 0 0 0 0 0 0 0 GPRESSURE: 125520 0 0 0 0 0 0 0 0 0 PRESSAVG: 125520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125520 CPU: 503.401, 0.0039543/step Wall: 503.401, 0.0039543/step, 0.00052724 hours remaining, 109.558594 MB of memory in use. ENERGY: 125520 606.8053 1734.9552 1969.4641 82.1682 -15.6855 -1096.2626 162.2010 0.0000 2320.7650 5764.4107 256.3350 3443.6457 5791.5380 260.5383 PRESSURE: 125560 0 0 0 0 0 0 0 0 0 GPRESSURE: 125560 0 0 0 0 0 0 0 0 0 PRESSAVG: 125560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125560 CPU: 503.559, 0.0039561/step Wall: 503.559, 0.0039561/step, 0.000483523 hours remaining, 109.558594 MB of memory in use. ENERGY: 125560 592.0914 1715.0119 1961.7310 92.8759 -15.7692 -1097.9310 153.9086 0.0000 2337.8844 5739.8030 258.2258 3401.9187 5769.0866 259.0047 PRESSURE: 125600 0 0 0 0 0 0 0 0 0 GPRESSURE: 125600 0 0 0 0 0 0 0 0 0 PRESSAVG: 125600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125600 CPU: 503.717, 0.00395207/step Wall: 503.717, 0.00395207/step, 0.000439119 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 125600 558.0623 1733.6833 1976.5608 92.9243 -15.9920 -1098.1335 144.8294 0.0000 2359.4952 5751.4298 260.6128 3391.9345 5780.0074 259.3289 PRESSURE: 125640 0 0 0 0 0 0 0 0 0 GPRESSURE: 125640 0 0 0 0 0 0 0 0 0 PRESSAVG: 125640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125640 CPU: 503.875, 0.00395495/step Wall: 503.875, 0.00395495/step, 0.000395495 hours remaining, 109.558594 MB of memory in use. ENERGY: 125640 564.3184 1741.7414 1970.7158 82.8885 -16.2080 -1071.6227 136.9983 0.0000 2358.7004 5767.5320 260.5250 3408.8316 5793.4881 261.8871 PRESSURE: 125680 0 0 0 0 0 0 0 0 0 GPRESSURE: 125680 0 0 0 0 0 0 0 0 0 PRESSAVG: 125680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125680 CPU: 504.034, 0.00397895/step Wall: 504.034, 0.00397895/step, 0.000353684 hours remaining, 109.558594 MB of memory in use. ENERGY: 125680 572.4000 1652.2020 1970.2416 94.2136 -15.8972 -1056.9811 146.2085 0.0000 2427.6100 5789.9974 268.1363 3362.3874 5822.3907 261.3036 PRESSURE: 125720 0 0 0 0 0 0 0 0 0 GPRESSURE: 125720 0 0 0 0 0 0 0 0 0 PRESSAVG: 125720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125720 CPU: 504.192, 0.0039546/step Wall: 504.192, 0.0039546/step, 0.00030758 hours remaining, 109.558594 MB of memory in use. ENERGY: 125720 591.8468 1698.7704 1977.9702 90.4533 -16.4105 -1084.6893 135.9992 0.0000 2408.1931 5802.1332 265.9916 3393.9402 5831.7561 262.6841 PRESSURE: 125760 0 0 0 0 0 0 0 0 0 GPRESSURE: 125760 0 0 0 0 0 0 0 0 0 PRESSAVG: 125760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 125760 CPU: 504.35, 0.0039521/step Wall: 504.35, 0.0039521/step, 0.000263473 hours remaining, 109.558594 MB of memory in use. ENERGY: 125760 573.9650 1726.3346 2001.9951 89.8229 -15.6352 -1076.8123 141.7473 0.0000 2371.3683 5812.7859 261.9242 3441.4175 5839.7040 262.5285 PRESSURE: 125800 0 0 0 0 0 0 0 0 0 GPRESSURE: 125800 0 0 0 0 0 0 0 0 0 PRESSAVG: 125800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125800 0 0 0 0 0 0 0 0 0 TIMING: 125800 CPU: 504.509, 0.0039583/step Wall: 504.509, 0.0039583/step, 0.000219906 hours remaining, 109.558594 MB of memory in use. ENERGY: 125800 624.7072 1727.6115 1981.0375 105.3754 -15.6879 -1092.9642 152.4359 0.0000 2357.9029 5840.4181 260.4369 3482.5153 5866.6190 263.1864 PRESSURE: 125840 0 0 0 0 0 0 0 0 0 GPRESSURE: 125840 0 0 0 0 0 0 0 0 0 PRESSAVG: 125840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125840 0 0 0 0 0 0 0 0 0 TIMING: 125840 CPU: 504.667, 0.00395344/step Wall: 504.667, 0.00395344/step, 0.000175709 hours remaining, 109.558594 MB of memory in use. ENERGY: 125840 593.4475 1687.7710 2006.2643 91.2418 -15.2697 -1065.0142 164.1739 0.0000 2383.4085 5846.0230 263.2541 3462.6144 5874.8569 263.9691 PRESSURE: 125880 0 0 0 0 0 0 0 0 0 GPRESSURE: 125880 0 0 0 0 0 0 0 0 0 PRESSAVG: 125880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125880 0 0 0 0 0 0 0 0 0 TIMING: 125880 CPU: 504.825, 0.00394998/step Wall: 504.825, 0.00394998/step, 0.000131666 hours remaining, 109.558594 MB of memory in use. ENERGY: 125880 567.4556 1748.1229 1994.9492 91.8240 -15.6444 -1096.5237 165.0923 0.0000 2396.8353 5852.1112 264.7371 3455.2759 5883.5480 264.3391 PRESSURE: 125920 0 0 0 0 0 0 0 0 0 GPRESSURE: 125920 0 0 0 0 0 0 0 0 0 PRESSAVG: 125920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125920 0 0 0 0 0 0 0 0 0 TIMING: 125920 CPU: 504.984, 0.00397795/step Wall: 504.984, 0.00397795/step, 8.8399e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 125920 589.9066 1718.2385 1977.1774 101.4024 -16.3683 -1072.2345 158.8949 0.0000 2418.8778 5875.8949 267.1718 3457.0171 5905.6763 265.3298 PRESSURE: 125960 0 0 0 0 0 0 0 0 0 GPRESSURE: 125960 0 0 0 0 0 0 0 0 0 PRESSAVG: 125960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 125960 0 0 0 0 0 0 0 0 0 TIMING: 125960 CPU: 505.142, 0.00395267/step Wall: 505.142, 0.00395267/step, 4.39186e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 125960 625.3666 1757.5232 1963.9240 84.4050 -15.3465 -1076.1780 154.2742 0.0000 2373.9177 5867.8863 262.2058 3493.9686 5895.4481 264.4260 PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 PRESSAVG: 126000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126000 0 0 0 0 0 0 0 0 0 TIMING: 126000 CPU: 505.3, 0.00394773/step Wall: 505.3, 0.00394773/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 605.7253 1727.4312 1961.0961 91.3368 -15.4436 -1048.2576 144.2453 0.0000 2386.2826 5852.4163 263.5716 3466.1337 5882.0336 265.6097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 126000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 126000 WRITING COORDINATES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 126000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 269 TCL: Running for 600 steps PRESSURE: 126000 0 0 0 0 0 0 0 0 0 GPRESSURE: 126000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126000 605.7253 1727.4312 1961.0961 91.3368 -15.4436 -1048.2576 144.2453 0.0000 2386.2443 5852.3781 263.5673 3466.1337 5881.8320 263.5673 PRESSURE: 126040 0 0 0 0 0 0 0 0 0 GPRESSURE: 126040 0 0 0 0 0 0 0 0 0 PRESSAVG: 126040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126040 CPU: 505.497, 0.00395852/step Wall: 505.497, 0.00395852/step, 0.00061577 hours remaining, 109.558594 MB of memory in use. ENERGY: 126040 576.5442 1729.4096 1997.5417 92.1522 -15.7377 -1083.8884 142.6528 0.0000 2434.9112 5873.5855 268.9427 3438.6743 5904.1623 266.4241 PRESSURE: 126080 0 0 0 0 0 0 0 0 0 GPRESSURE: 126080 0 0 0 0 0 0 0 0 0 PRESSAVG: 126080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126080 CPU: 505.656, 0.0039561/step Wall: 505.656, 0.0039561/step, 0.000571437 hours remaining, 109.558594 MB of memory in use. ENERGY: 126080 613.0648 1730.2844 1984.1818 96.3130 -15.2413 -1077.1910 148.9453 0.0000 2404.9426 5885.2996 265.6326 3480.3570 5913.0127 266.8459 PRESSURE: 126120 0 0 0 0 0 0 0 0 0 GPRESSURE: 126120 0 0 0 0 0 0 0 0 0 PRESSAVG: 126120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126120 CPU: 505.814, 0.00395275/step Wall: 505.814, 0.00395275/step, 0.000527033 hours remaining, 109.558594 MB of memory in use. ENERGY: 126120 569.6305 1731.7741 1985.9892 90.5116 -15.6962 -1051.9368 145.9735 0.0000 2405.2144 5861.4604 265.6626 3456.2459 5892.3287 265.7948 PRESSURE: 126160 0 0 0 0 0 0 0 0 0 GPRESSURE: 126160 0 0 0 0 0 0 0 0 0 PRESSAVG: 126160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126160 CPU: 505.973, 0.00398008/step Wall: 505.973, 0.00398008/step, 0.000486454 hours remaining, 109.558594 MB of memory in use. ENERGY: 126160 614.7066 1678.5433 1986.2482 91.8798 -16.0482 -1069.9022 155.3125 0.0000 2434.4246 5875.1645 268.8890 3440.7399 5903.2596 267.4933 PRESSURE: 126200 0 0 0 0 0 0 0 0 0 GPRESSURE: 126200 0 0 0 0 0 0 0 0 0 PRESSAVG: 126200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126200 CPU: 506.131, 0.00395175/step Wall: 506.131, 0.00395175/step, 0.000439083 hours remaining, 109.558594 MB of memory in use. ENERGY: 126200 614.4867 1685.1636 1963.9170 102.8198 -16.3853 -1081.6102 157.1573 0.0000 2418.0279 5843.5768 267.0779 3425.5490 5876.3414 264.5702 PRESSURE: 126240 0 0 0 0 0 0 0 0 0 GPRESSURE: 126240 0 0 0 0 0 0 0 0 0 PRESSAVG: 126240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126240 CPU: 506.289, 0.00395475/step Wall: 506.289, 0.00395475/step, 0.000395475 hours remaining, 109.558594 MB of memory in use. ENERGY: 126240 601.7519 1731.1348 1988.5784 83.0807 -15.8533 -1072.1089 151.8468 0.0000 2381.4111 5849.8415 263.0335 3468.4304 5877.2361 264.6129 PRESSURE: 126280 0 0 0 0 0 0 0 0 0 GPRESSURE: 126280 0 0 0 0 0 0 0 0 0 PRESSAVG: 126280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126280 CPU: 506.447, 0.00395265/step Wall: 506.447, 0.00395265/step, 0.000351347 hours remaining, 109.558594 MB of memory in use. ENERGY: 126280 602.3686 1785.4443 1960.3968 90.8815 -15.6128 -1101.3379 155.6289 0.0000 2398.4820 5876.2514 264.9190 3477.7694 5905.2555 267.4963 PRESSURE: 126320 0 0 0 0 0 0 0 0 0 GPRESSURE: 126320 0 0 0 0 0 0 0 0 0 PRESSAVG: 126320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126320 CPU: 506.605, 0.00395565/step Wall: 506.605, 0.00395565/step, 0.000307662 hours remaining, 109.558594 MB of memory in use. ENERGY: 126320 579.1799 1699.0434 1997.3920 85.3840 -15.2908 -1039.8019 160.7687 0.0000 2401.3362 5868.0115 265.2343 3466.6753 5895.5233 265.4850 PRESSURE: 126360 0 0 0 0 0 0 0 0 0 GPRESSURE: 126360 0 0 0 0 0 0 0 0 0 PRESSAVG: 126360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126360 CPU: 506.764, 0.00395318/step Wall: 506.764, 0.00395318/step, 0.000263545 hours remaining, 109.558594 MB of memory in use. ENERGY: 126360 609.1643 1753.7664 1959.4379 90.7907 -16.3783 -1098.1228 152.6987 0.0000 2404.4486 5855.8055 265.5780 3451.3569 5883.7900 265.2007 PRESSURE: 126400 0 0 0 0 0 0 0 0 0 GPRESSURE: 126400 0 0 0 0 0 0 0 0 0 PRESSAVG: 126400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126400 0 0 0 0 0 0 0 0 0 TIMING: 126400 CPU: 506.922, 0.00395455/step Wall: 506.922, 0.00395455/step, 0.000219697 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126400 588.9146 1742.2428 2003.4644 91.0981 -16.0845 -1117.3645 156.2216 0.0000 2411.1304 5859.6230 266.3161 3448.4925 5888.5743 264.7931 PRESSURE: 126440 0 0 0 0 0 0 0 0 0 GPRESSURE: 126440 0 0 0 0 0 0 0 0 0 PRESSAVG: 126440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126440 0 0 0 0 0 0 0 0 0 TIMING: 126440 CPU: 507.081, 0.0039726/step Wall: 507.081, 0.0039726/step, 0.00017656 hours remaining, 109.558594 MB of memory in use. ENERGY: 126440 599.0712 1718.8067 1996.5086 98.9788 -15.7736 -1066.8302 148.2642 0.0000 2388.9761 5868.0019 263.8691 3479.0258 5899.5465 265.3158 PRESSURE: 126480 0 0 0 0 0 0 0 0 0 GPRESSURE: 126480 0 0 0 0 0 0 0 0 0 PRESSAVG: 126480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126480 0 0 0 0 0 0 0 0 0 TIMING: 126480 CPU: 507.239, 0.00395367/step Wall: 507.239, 0.00395367/step, 0.000131789 hours remaining, 109.558594 MB of memory in use. ENERGY: 126480 616.3814 1736.8930 1962.8900 100.4530 -15.9077 -1072.1342 141.0306 0.0000 2401.2131 5870.8193 265.2207 3469.6062 5896.4302 266.6526 PRESSURE: 126520 0 0 0 0 0 0 0 0 0 GPRESSURE: 126520 0 0 0 0 0 0 0 0 0 PRESSAVG: 126520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126520 0 0 0 0 0 0 0 0 0 TIMING: 126520 CPU: 507.397, 0.00395023/step Wall: 507.397, 0.00395023/step, 8.77828e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 126520 615.3502 1716.1195 1974.9010 102.6695 -15.2119 -1068.9258 144.9625 0.0000 2409.2005 5879.0655 266.1029 3469.8650 5906.4491 266.3958 PRESSURE: 126560 0 0 0 0 0 0 0 0 0 GPRESSURE: 126560 0 0 0 0 0 0 0 0 0 PRESSAVG: 126560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126560 0 0 0 0 0 0 0 0 0 TIMING: 126560 CPU: 507.555, 0.00395505/step Wall: 507.555, 0.00395505/step, 4.3945e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 126560 566.3450 1715.4148 2017.7916 99.7732 -16.1377 -1075.4504 157.8472 0.0000 2399.1314 5864.7153 264.9907 3465.5839 5895.5636 264.9799 PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 PRESSAVG: 126600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126600 0 0 0 0 0 0 0 0 0 TIMING: 126600 CPU: 507.713, 0.00394577/step Wall: 507.713, 0.00394577/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 126600 598.8705 1735.0897 1992.8723 95.2653 -16.4516 -1114.8516 154.9141 0.0000 2441.3761 5887.0847 269.6568 3445.7086 5917.0929 267.7670 TCL: Setting parameter langevintemp to 270 TCL: Running for 600 steps PRESSURE: 126600 0 0 0 0 0 0 0 0 0 GPRESSURE: 126600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 126600 598.8705 1735.0897 1992.8723 95.2653 -16.4516 -1114.8516 154.9141 0.0000 2441.3395 5887.0481 269.6527 3445.7086 5917.1046 269.6527 PRESSURE: 126640 0 0 0 0 0 0 0 0 0 GPRESSURE: 126640 0 0 0 0 0 0 0 0 0 PRESSAVG: 126640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126640 CPU: 507.876, 0.00394875/step Wall: 507.876, 0.00394875/step, 0.00061425 hours remaining, 109.558594 MB of memory in use. ENERGY: 126640 584.1585 1734.0180 1994.4015 90.9742 -16.0881 -1065.1775 149.4359 0.0000 2440.3331 5912.0557 269.5416 3471.7226 5941.5068 267.6560 PRESSURE: 126680 0 0 0 0 0 0 0 0 0 GPRESSURE: 126680 0 0 0 0 0 0 0 0 0 PRESSAVG: 126680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126680 CPU: 508.035, 0.00397398/step Wall: 508.035, 0.00397395/step, 0.000574015 hours remaining, 109.558594 MB of memory in use. ENERGY: 126680 584.6711 1734.6433 1986.8042 89.6175 -15.8853 -1070.4243 149.0698 0.0000 2463.4129 5921.9093 272.0908 3458.4964 5950.2065 267.9166 PRESSURE: 126720 0 0 0 0 0 0 0 0 0 GPRESSURE: 126720 0 0 0 0 0 0 0 0 0 PRESSAVG: 126720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126720 CPU: 508.193, 0.003952/step Wall: 508.193, 0.00395203/step, 0.000526937 hours remaining, 109.558594 MB of memory in use. ENERGY: 126720 564.6983 1779.6446 2008.3611 92.2690 -16.1371 -1070.0523 151.0472 0.0000 2410.8409 5920.6717 266.2841 3509.8308 5950.7423 269.1876 PRESSURE: 126760 0 0 0 0 0 0 0 0 0 GPRESSURE: 126760 0 0 0 0 0 0 0 0 0 PRESSAVG: 126760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126760 CPU: 508.352, 0.00395688/step Wall: 508.352, 0.00395688/step, 0.000483618 hours remaining, 109.558594 MB of memory in use. ENERGY: 126760 603.3716 1691.9330 1980.1541 95.4770 -16.3014 -1047.2420 144.0717 0.0000 2446.5564 5898.0205 270.2290 3451.4640 5925.2754 268.7825 PRESSURE: 126800 0 0 0 0 0 0 0 0 0 GPRESSURE: 126800 0 0 0 0 0 0 0 0 0 PRESSAVG: 126800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126800 CPU: 508.51, 0.00395855/step Wall: 508.51, 0.00395855/step, 0.000439839 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 126800 593.2964 1759.3903 2003.0156 86.8993 -15.4295 -1092.3284 146.2627 0.0000 2427.7552 5908.8616 268.1523 3481.1064 5938.5814 268.0858 PRESSURE: 126840 0 0 0 0 0 0 0 0 0 GPRESSURE: 126840 0 0 0 0 0 0 0 0 0 PRESSAVG: 126840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126840 CPU: 508.668, 0.00395383/step Wall: 508.668, 0.00395383/step, 0.000395383 hours remaining, 109.558594 MB of memory in use. ENERGY: 126840 592.2147 1737.6224 2004.1695 97.1781 -15.6797 -1089.4369 154.4873 0.0000 2423.1227 5903.6780 267.6407 3480.5552 5934.7661 269.2606 PRESSURE: 126880 0 0 0 0 0 0 0 0 0 GPRESSURE: 126880 0 0 0 0 0 0 0 0 0 PRESSAVG: 126880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126880 CPU: 508.826, 0.00395405/step Wall: 508.826, 0.00395405/step, 0.000351471 hours remaining, 109.558594 MB of memory in use. ENERGY: 126880 601.3379 1722.5878 2006.3075 99.2203 -15.7059 -1076.6303 156.5969 0.0000 2420.5989 5914.3131 267.3619 3493.7141 5942.3901 267.1359 PRESSURE: 126920 0 0 0 0 0 0 0 0 0 GPRESSURE: 126920 0 0 0 0 0 0 0 0 0 PRESSAVG: 126920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126920 CPU: 508.985, 0.00397168/step Wall: 508.985, 0.00397168/step, 0.000308908 hours remaining, 109.558594 MB of memory in use. ENERGY: 126920 602.6004 1738.1572 1996.4565 97.3406 -15.5056 -1064.5165 151.8924 0.0000 2401.5197 5907.9447 265.2545 3506.4251 5935.5156 268.8574 PRESSURE: 126960 0 0 0 0 0 0 0 0 0 GPRESSURE: 126960 0 0 0 0 0 0 0 0 0 PRESSAVG: 126960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 126960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 126960 CPU: 509.143, 0.00395423/step Wall: 509.143, 0.00395423/step, 0.000263615 hours remaining, 109.558594 MB of memory in use. ENERGY: 126960 556.9687 1702.0537 2008.1062 95.2438 -14.4516 -1028.1229 152.7495 0.0000 2413.8002 5886.3477 266.6110 3472.5475 5915.8116 268.0367 PRESSURE: 127000 0 0 0 0 0 0 0 0 0 GPRESSURE: 127000 0 0 0 0 0 0 0 0 0 PRESSAVG: 127000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127000 0 0 0 0 0 0 0 0 0 TIMING: 127000 CPU: 509.302, 0.00395887/step Wall: 509.302, 0.00395887/step, 0.000219937 hours remaining, 109.558594 MB of memory in use. ENERGY: 127000 614.8085 1733.6890 1987.2269 95.9797 -14.8401 -1093.1049 158.2725 0.0000 2423.8141 5905.8458 267.7170 3482.0317 5935.7294 266.3515 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 127000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 127000 WRITING COORDINATES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 127000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 127040 0 0 0 0 0 0 0 0 0 GPRESSURE: 127040 0 0 0 0 0 0 0 0 0 PRESSAVG: 127040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127040 0 0 0 0 0 0 0 0 0 TIMING: 127040 CPU: 509.502, 0.00500832/step Wall: 509.502, 0.00500832/step, 0.000222592 hours remaining, 109.558594 MB of memory in use. ENERGY: 127040 588.5149 1726.6836 1994.6508 94.8240 -14.5768 -1079.6101 165.0610 0.0000 2407.5164 5883.0637 265.9169 3475.5473 5910.5444 267.8513 PRESSURE: 127080 0 0 0 0 0 0 0 0 0 GPRESSURE: 127080 0 0 0 0 0 0 0 0 0 PRESSAVG: 127080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127080 0 0 0 0 0 0 0 0 0 TIMING: 127080 CPU: 509.66, 0.00395595/step Wall: 509.66, 0.00395595/step, 0.000131865 hours remaining, 109.558594 MB of memory in use. ENERGY: 127080 607.2060 1726.1011 1997.6176 91.1413 -15.3701 -1063.6864 167.0255 0.0000 2387.2758 5897.3109 263.6813 3510.0351 5923.4398 264.9705 PRESSURE: 127120 0 0 0 0 0 0 0 0 0 GPRESSURE: 127120 0 0 0 0 0 0 0 0 0 PRESSAVG: 127120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127120 0 0 0 0 0 0 0 0 0 TIMING: 127120 CPU: 509.819, 0.00395467/step Wall: 509.819, 0.00395467/step, 8.78816e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 127120 601.1445 1703.9038 1999.7218 96.0449 -15.9153 -1044.7563 146.5630 0.0000 2406.5661 5893.2726 265.8119 3486.7065 5921.8871 267.2174 PRESSURE: 127160 0 0 0 0 0 0 0 0 0 GPRESSURE: 127160 0 0 0 0 0 0 0 0 0 PRESSAVG: 127160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127160 0 0 0 0 0 0 0 0 0 TIMING: 127160 CPU: 509.977, 0.00397155/step Wall: 509.977, 0.00397155/step, 4.41283e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 127160 602.4743 1745.1185 1990.2710 103.8302 -15.9042 -1091.4615 145.0612 0.0000 2407.3666 5886.7562 265.9004 3479.3896 5913.9008 268.2694 PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 PRESSAVG: 127200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127200 0 0 0 0 0 0 0 0 0 TIMING: 127200 CPU: 510.135, 0.00394613/step Wall: 510.135, 0.00394613/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127200 606.6947 1699.2873 1978.4813 105.0167 -15.0759 -1061.4539 140.8711 0.0000 2450.6205 5904.4417 270.6779 3453.8212 5930.6224 267.8402 TCL: Setting parameter langevintemp to 271 TCL: Running for 600 steps PRESSURE: 127200 0 0 0 0 0 0 0 0 0 GPRESSURE: 127200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127200 606.6947 1699.2873 1978.4813 105.0167 -15.0759 -1061.4539 140.8711 0.0000 2450.5841 5904.4053 270.6738 3453.8212 5931.5888 270.6738 PRESSURE: 127240 0 0 0 0 0 0 0 0 0 GPRESSURE: 127240 0 0 0 0 0 0 0 0 0 PRESSAVG: 127240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127240 CPU: 510.299, 0.00395175/step Wall: 510.299, 0.00395175/step, 0.000614716 hours remaining, 109.558594 MB of memory in use. ENERGY: 127240 592.1859 1721.0157 2008.9494 93.4164 -14.8316 -1094.8265 151.6302 0.0000 2434.2574 5891.7970 268.8705 3457.5396 5923.9790 266.2964 PRESSURE: 127280 0 0 0 0 0 0 0 0 0 GPRESSURE: 127280 0 0 0 0 0 0 0 0 0 PRESSAVG: 127280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127280 CPU: 510.457, 0.00395425/step Wall: 510.457, 0.00395425/step, 0.000571169 hours remaining, 109.558594 MB of memory in use. ENERGY: 127280 589.1073 1707.4914 1982.5773 93.7074 -14.4003 -1053.6168 165.4193 0.0000 2452.2507 5922.5362 270.8579 3470.2855 5950.7862 268.9504 PRESSURE: 127320 0 0 0 0 0 0 0 0 0 GPRESSURE: 127320 0 0 0 0 0 0 0 0 0 PRESSAVG: 127320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127320 CPU: 510.615, 0.00395508/step Wall: 510.615, 0.00395508/step, 0.000527344 hours remaining, 109.558594 MB of memory in use. ENERGY: 127320 590.7719 1737.9496 2006.3366 104.4048 -14.3141 -1083.3832 165.2883 0.0000 2401.9640 5909.0179 265.3036 3507.0539 5939.2857 268.6869 PRESSURE: 127360 0 0 0 0 0 0 0 0 0 GPRESSURE: 127360 0 0 0 0 0 0 0 0 0 PRESSAVG: 127360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127360 CPU: 510.774, 0.0039531/step Wall: 510.774, 0.00395308/step, 0.000483154 hours remaining, 109.558594 MB of memory in use. ENERGY: 127360 620.7582 1726.1496 1968.2787 90.8362 -14.3686 -1077.6872 166.7857 0.0000 2434.7642 5915.5168 268.9265 3480.7526 5943.6406 269.5041 PRESSURE: 127400 0 0 0 0 0 0 0 0 0 GPRESSURE: 127400 0 0 0 0 0 0 0 0 0 PRESSAVG: 127400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127400 CPU: 510.932, 0.00395358/step Wall: 510.932, 0.0039536/step, 0.000439289 hours remaining, 109.558594 MB of memory in use. ENERGY: 127400 602.6243 1700.7280 1997.6402 108.5375 -15.4515 -1080.5730 164.4690 0.0000 2445.8705 5923.8450 270.1532 3477.9745 5954.3999 267.4304 PRESSURE: 127440 0 0 0 0 0 0 0 0 0 GPRESSURE: 127440 0 0 0 0 0 0 0 0 0 PRESSAVG: 127440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127440 CPU: 511.091, 0.00397232/step Wall: 511.091, 0.00397232/step, 0.000397232 hours remaining, 109.558594 MB of memory in use. ENERGY: 127440 592.0319 1726.3705 2009.7487 109.2368 -14.6600 -1084.3298 153.3325 0.0000 2426.7524 5918.4830 268.0416 3491.7306 5946.6843 268.1589 PRESSURE: 127480 0 0 0 0 0 0 0 0 0 GPRESSURE: 127480 0 0 0 0 0 0 0 0 0 PRESSAVG: 127480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127480 CPU: 511.249, 0.00395335/step Wall: 511.249, 0.00395335/step, 0.000351409 hours remaining, 109.558594 MB of memory in use. ENERGY: 127480 597.6090 1748.8904 1986.0822 99.6345 -14.9599 -1043.3346 147.3518 0.0000 2388.2529 5909.5265 263.7892 3521.2735 5939.6846 267.8995 PRESSURE: 127520 0 0 0 0 0 0 0 0 0 GPRESSURE: 127520 0 0 0 0 0 0 0 0 0 PRESSAVG: 127520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127520 CPU: 511.407, 0.00395375/step Wall: 511.407, 0.00395375/step, 0.000307514 hours remaining, 109.558594 MB of memory in use. ENERGY: 127520 589.2226 1752.0628 2000.3892 97.9497 -14.5190 -1043.7343 151.0634 0.0000 2379.3413 5911.7757 262.8049 3532.4344 5940.6444 267.0380 PRESSURE: 127560 0 0 0 0 0 0 0 0 0 GPRESSURE: 127560 0 0 0 0 0 0 0 0 0 PRESSAVG: 127560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127560 CPU: 511.565, 0.00395477/step Wall: 511.565, 0.00395477/step, 0.000263652 hours remaining, 109.558594 MB of memory in use. ENERGY: 127560 575.7745 1731.5693 1991.3568 94.5351 -14.6015 -1108.5176 153.0526 0.0000 2495.0161 5918.1853 275.5815 3423.1692 5946.8246 270.0795 PRESSURE: 127600 0 0 0 0 0 0 0 0 0 GPRESSURE: 127600 0 0 0 0 0 0 0 0 0 PRESSAVG: 127600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127600 0 0 0 0 0 0 0 0 0 TIMING: 127600 CPU: 511.723, 0.00395178/step Wall: 511.723, 0.00395178/step, 0.000219543 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 127600 601.0008 1701.5151 1984.7043 99.4240 -15.3764 -1083.2008 154.9657 0.0000 2470.8972 5913.9299 272.9175 3443.0327 5945.9912 270.1024 PRESSURE: 127640 0 0 0 0 0 0 0 0 0 GPRESSURE: 127640 0 0 0 0 0 0 0 0 0 PRESSAVG: 127640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127640 0 0 0 0 0 0 0 0 0 TIMING: 127640 CPU: 511.881, 0.00395367/step Wall: 511.881, 0.00395367/step, 0.000175719 hours remaining, 109.558594 MB of memory in use. ENERGY: 127640 595.7518 1720.3395 1996.3453 91.1304 -16.0257 -1062.7941 156.7633 0.0000 2471.8506 5953.3611 273.0228 3481.5105 5983.5897 270.6739 PRESSURE: 127680 0 0 0 0 0 0 0 0 0 GPRESSURE: 127680 0 0 0 0 0 0 0 0 0 PRESSAVG: 127680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127680 0 0 0 0 0 0 0 0 0 TIMING: 127680 CPU: 512.04, 0.00396948/step Wall: 512.04, 0.00396948/step, 0.000132316 hours remaining, 109.558594 MB of memory in use. ENERGY: 127680 600.7125 1711.4613 1992.6636 102.6016 -15.4288 -1051.2985 157.9284 0.0000 2442.2534 5940.8936 269.7537 3498.6402 5969.7084 270.6272 PRESSURE: 127720 0 0 0 0 0 0 0 0 0 GPRESSURE: 127720 0 0 0 0 0 0 0 0 0 PRESSAVG: 127720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127720 0 0 0 0 0 0 0 0 0 TIMING: 127720 CPU: 512.198, 0.0039533/step Wall: 512.198, 0.0039533/step, 8.7851e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 127720 579.9240 1764.0259 2008.2947 98.5805 -15.4397 -1109.2006 159.8093 0.0000 2449.4336 5935.4276 270.5468 3485.9940 5965.6071 269.0300 PRESSURE: 127760 0 0 0 0 0 0 0 0 0 GPRESSURE: 127760 0 0 0 0 0 0 0 0 0 PRESSAVG: 127760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127760 0 0 0 0 0 0 0 0 0 TIMING: 127760 CPU: 512.356, 0.00395405/step Wall: 512.356, 0.00395405/step, 4.39339e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 127760 576.2264 1746.7440 1990.5905 92.0438 -15.8569 -1079.6240 155.0402 0.0000 2475.3330 5940.4969 273.4074 3465.1639 5969.8157 268.7679 PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 PRESSAVG: 127800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127800 0 0 0 0 0 0 0 0 0 TIMING: 127800 CPU: 512.514, 0.00394868/step Wall: 512.514, 0.00394868/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 127800 572.1041 1730.0043 1981.8148 89.3857 -16.3364 -1053.3770 157.3964 0.0000 2427.9581 5888.9499 268.1747 3460.9919 5917.5384 269.7136 TCL: Setting parameter langevintemp to 272 TCL: Running for 600 steps PRESSURE: 127800 0 0 0 0 0 0 0 0 0 GPRESSURE: 127800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 127800 572.1041 1730.0043 1981.8148 89.3857 -16.3364 -1053.3770 157.3964 0.0000 2427.9178 5888.9096 268.1703 3460.9919 5919.5438 268.1703 PRESSURE: 127840 0 0 0 0 0 0 0 0 0 GPRESSURE: 127840 0 0 0 0 0 0 0 0 0 PRESSAVG: 127840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127840 CPU: 512.678, 0.0039509/step Wall: 512.678, 0.0039509/step, 0.000614584 hours remaining, 109.558594 MB of memory in use. ENERGY: 127840 593.1947 1702.4207 1999.3213 99.4196 -15.9950 -1062.5089 167.9440 0.0000 2395.2036 5878.9999 264.5569 3483.7964 5910.6745 266.5349 PRESSURE: 127880 0 0 0 0 0 0 0 0 0 GPRESSURE: 127880 0 0 0 0 0 0 0 0 0 PRESSAVG: 127880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127880 CPU: 512.836, 0.00395483/step Wall: 512.836, 0.00395483/step, 0.000571253 hours remaining, 109.558594 MB of memory in use. ENERGY: 127880 600.5320 1752.0993 1995.4501 88.8552 -15.6906 -1095.6002 163.3006 0.0000 2389.0112 5877.9575 263.8729 3488.9463 5907.0358 266.7110 PRESSURE: 127920 0 0 0 0 0 0 0 0 0 GPRESSURE: 127920 0 0 0 0 0 0 0 0 0 PRESSAVG: 127920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127920 CPU: 512.995, 0.00397307/step Wall: 512.995, 0.00397307/step, 0.000529743 hours remaining, 109.558594 MB of memory in use. ENERGY: 127920 602.9961 1716.4335 2010.2270 85.6420 -15.7356 -1056.2632 149.0726 0.0000 2400.4349 5892.8072 265.1347 3492.3723 5919.9915 266.8063 PRESSURE: 127960 0 0 0 0 0 0 0 0 0 GPRESSURE: 127960 0 0 0 0 0 0 0 0 0 PRESSAVG: 127960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 127960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 127960 CPU: 513.153, 0.00395295/step Wall: 513.153, 0.00395293/step, 0.000483135 hours remaining, 109.558594 MB of memory in use. ENERGY: 127960 597.2805 1694.7501 2003.7144 96.6345 -16.1290 -1041.0688 146.5768 0.0000 2387.5486 5869.3073 263.7114 3481.7587 5898.5186 265.3879 PRESSURE: 128000 0 0 0 0 0 0 0 0 0 GPRESSURE: 128000 0 0 0 0 0 0 0 0 0 PRESSAVG: 128000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128000 CPU: 513.311, 0.0039556/step Wall: 513.311, 0.00395563/step, 0.000439514 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128000 610.1521 1679.4453 1995.3410 103.7381 -16.0767 -1092.1993 144.0585 0.0000 2452.0509 5876.5099 270.8359 3424.4589 5904.7929 266.6347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 128000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 128000 WRITING COORDINATES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 128000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 128040 0 0 0 0 0 0 0 0 0 GPRESSURE: 128040 0 0 0 0 0 0 0 0 0 PRESSAVG: 128040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128040 CPU: 513.502, 0.0047698/step Wall: 513.502, 0.0047698/step, 0.00047698 hours remaining, 109.558594 MB of memory in use. ENERGY: 128040 597.6936 1690.6262 2019.0174 100.0349 -15.9166 -1072.9055 148.3406 0.0000 2424.8716 5891.7621 267.8338 3466.8906 5922.4532 266.3054 PRESSURE: 128080 0 0 0 0 0 0 0 0 0 GPRESSURE: 128080 0 0 0 0 0 0 0 0 0 PRESSAVG: 128080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128080 CPU: 513.66, 0.00395343/step Wall: 513.66, 0.00395343/step, 0.000351416 hours remaining, 109.558594 MB of memory in use. ENERGY: 128080 587.5090 1735.9853 1974.3632 89.2346 -15.8670 -1088.4339 148.7998 0.0000 2474.8209 5906.4121 273.3509 3431.5912 5935.5234 268.6354 LDB: ============= START OF LOAD BALANCING ============== 516.084 LDB: ============== END OF LOAD BALANCING =============== 516.084 LDB: =============== DONE WITH MIGRATION ================ 516.084 PRESSURE: 128120 0 0 0 0 0 0 0 0 0 GPRESSURE: 128120 0 0 0 0 0 0 0 0 0 PRESSAVG: 128120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128120 CPU: 513.819, 0.00396312/step Wall: 513.819, 0.00396312/step, 0.000308243 hours remaining, 109.558594 MB of memory in use. ENERGY: 128120 618.7422 1693.7122 1998.9169 101.3625 -15.3172 -1047.1624 158.9943 0.0000 2415.0383 5924.2867 266.7477 3509.2484 5951.3709 268.9168 PRESSURE: 128160 0 0 0 0 0 0 0 0 0 GPRESSURE: 128160 0 0 0 0 0 0 0 0 0 PRESSAVG: 128160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128160 CPU: 513.978, 0.0039713/step Wall: 513.978, 0.0039713/step, 0.000264753 hours remaining, 109.558594 MB of memory in use. ENERGY: 128160 606.6108 1721.4938 1993.9351 94.2743 -13.7432 -1096.4117 159.9309 0.0000 2461.3480 5927.4380 271.8627 3466.0900 5957.6279 270.2988 LDB: ============= START OF LOAD BALANCING ============== 516.481 LDB: ============== END OF LOAD BALANCING =============== 516.481 LDB: =============== DONE WITH MIGRATION ================ 516.481 PRESSURE: 128200 0 0 0 0 0 0 0 0 0 GPRESSURE: 128200 0 0 0 0 0 0 0 0 0 PRESSAVG: 128200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128200 0 0 0 0 0 0 0 0 0 TIMING: 128200 CPU: 514.137, 0.00397213/step Wall: 514.137, 0.00397213/step, 0.000220674 hours remaining, 109.558594 MB of memory in use. ENERGY: 128200 614.2745 1679.4761 1992.2832 91.0944 -14.8913 -1063.0846 143.9355 0.0000 2489.6253 5932.7130 274.9860 3443.0878 5962.2584 270.1304 PRESSURE: 128240 0 0 0 0 0 0 0 0 0 GPRESSURE: 128240 0 0 0 0 0 0 0 0 0 PRESSAVG: 128240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128240 0 0 0 0 0 0 0 0 0 TIMING: 128240 CPU: 514.295, 0.00395328/step Wall: 514.295, 0.00395328/step, 0.000175701 hours remaining, 109.558594 MB of memory in use. ENERGY: 128240 632.1474 1687.7238 2004.5595 99.7927 -15.3184 -1081.6854 142.6391 0.0000 2476.1073 5945.9660 273.4930 3469.8586 5975.9338 269.4626 PRESSURE: 128280 0 0 0 0 0 0 0 0 0 GPRESSURE: 128280 0 0 0 0 0 0 0 0 0 PRESSAVG: 128280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128280 0 0 0 0 0 0 0 0 0 TIMING: 128280 CPU: 514.453, 0.00395347/step Wall: 514.453, 0.00395347/step, 0.000131782 hours remaining, 109.558594 MB of memory in use. ENERGY: 128280 598.3040 1744.8166 1995.3320 95.6330 -15.9473 -1085.8302 159.6491 0.0000 2428.9437 5920.9009 268.2836 3491.9572 5951.4246 270.9644 PRESSURE: 128320 0 0 0 0 0 0 0 0 0 GPRESSURE: 128320 0 0 0 0 0 0 0 0 0 PRESSAVG: 128320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128320 0 0 0 0 0 0 0 0 0 TIMING: 128320 CPU: 514.611, 0.00395405/step Wall: 514.611, 0.00395405/step, 8.78678e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 128320 564.9992 1753.8917 1994.5558 101.3296 -15.9148 -1060.4555 164.2837 0.0000 2416.7576 5919.4473 266.9376 3502.6896 5945.7854 266.9800 PRESSURE: 128360 0 0 0 0 0 0 0 0 0 GPRESSURE: 128360 0 0 0 0 0 0 0 0 0 PRESSAVG: 128360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128360 0 0 0 0 0 0 0 0 0 TIMING: 128360 CPU: 514.769, 0.00395562/step Wall: 514.769, 0.00395562/step, 4.39513e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 128360 600.4877 1740.0898 2000.3689 95.4517 -15.5573 -1046.6127 146.2377 0.0000 2391.2185 5911.6843 264.1167 3520.4658 5940.0282 267.4643 PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 PRESSAVG: 128400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128400 0 0 0 0 0 0 0 0 0 TIMING: 128400 CPU: 514.927, 0.0039473/step Wall: 514.927, 0.0039473/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128400 611.6252 1756.8301 2007.3010 86.1676 -15.9344 -1094.0907 150.9821 0.0000 2425.5521 5928.4331 267.9090 3502.8810 5958.1404 269.3738 TCL: Setting parameter langevintemp to 273 TCL: Running for 600 steps PRESSURE: 128400 0 0 0 0 0 0 0 0 0 GPRESSURE: 128400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128400 611.6252 1756.8301 2007.3010 86.1676 -15.9344 -1094.0907 150.9821 0.0000 2425.5129 5928.3939 267.9047 3502.8810 5957.0566 267.9047 PRESSURE: 128440 0 0 0 0 0 0 0 0 0 GPRESSURE: 128440 0 0 0 0 0 0 0 0 0 PRESSAVG: 128440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128440 CPU: 515.092, 0.00397022/step Wall: 515.092, 0.00397022/step, 0.00061759 hours remaining, 109.558594 MB of memory in use. ENERGY: 128440 622.9023 1714.0102 1990.9260 91.7893 -15.8017 -1105.1514 163.8506 0.0000 2463.5948 5926.1200 272.1109 3462.5252 5953.1602 270.1427 PRESSURE: 128480 0 0 0 0 0 0 0 0 0 GPRESSURE: 128480 0 0 0 0 0 0 0 0 0 PRESSAVG: 128480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128480 CPU: 515.25, 0.00395265/step Wall: 515.25, 0.00395265/step, 0.000570939 hours remaining, 109.558594 MB of memory in use. ENERGY: 128480 581.1493 1750.6297 1995.9946 89.0009 -15.3479 -1054.8636 159.6744 0.0000 2416.5759 5922.8133 266.9175 3506.2374 5951.0565 269.7661 PRESSURE: 128520 0 0 0 0 0 0 0 0 0 GPRESSURE: 128520 0 0 0 0 0 0 0 0 0 PRESSAVG: 128520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128520 CPU: 515.408, 0.00395678/step Wall: 515.408, 0.00395678/step, 0.00052757 hours remaining, 109.558594 MB of memory in use. ENERGY: 128520 611.5966 1739.3131 1980.2219 93.3867 -15.5391 -1064.8931 154.5613 0.0000 2430.0216 5928.6689 268.4027 3498.6473 5955.6347 269.4155 PRESSURE: 128560 0 0 0 0 0 0 0 0 0 GPRESSURE: 128560 0 0 0 0 0 0 0 0 0 PRESSAVG: 128560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128560 CPU: 515.566, 0.00395437/step Wall: 515.566, 0.00395437/step, 0.000483312 hours remaining, 109.558594 MB of memory in use. ENERGY: 128560 584.0672 1740.4054 2006.1085 92.9848 -15.6070 -1055.0131 152.0107 0.0000 2406.5558 5911.5122 265.8108 3504.9565 5939.7795 268.8703 PRESSURE: 128600 0 0 0 0 0 0 0 0 0 GPRESSURE: 128600 0 0 0 0 0 0 0 0 0 PRESSAVG: 128600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128600 CPU: 515.724, 0.00395287/step Wall: 515.724, 0.00395287/step, 0.000439208 hours remaining, 109.558594 MB of memory in use. ENERGY: 128600 574.4383 1721.2646 2000.2555 93.9120 -15.3606 -1076.3903 154.7468 0.0000 2465.3538 5918.2200 272.3052 3452.8662 5948.8838 269.7168 PRESSURE: 128640 0 0 0 0 0 0 0 0 0 GPRESSURE: 128640 0 0 0 0 0 0 0 0 0 PRESSAVG: 128640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128640 CPU: 515.883, 0.00395405/step Wall: 515.883, 0.00395405/step, 0.000395405 hours remaining, 109.558594 MB of memory in use. ENERGY: 128640 594.8728 1735.6762 1990.0488 95.4339 -14.9545 -1073.5598 164.7430 0.0000 2408.2918 5900.5522 266.0025 3492.2604 5929.6141 268.1411 PRESSURE: 128680 0 0 0 0 0 0 0 0 0 GPRESSURE: 128680 0 0 0 0 0 0 0 0 0 PRESSAVG: 128680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128680 CPU: 516.041, 0.00397387/step Wall: 516.041, 0.00397387/step, 0.000353233 hours remaining, 109.558594 MB of memory in use. ENERGY: 128680 623.8624 1714.2836 2012.4176 100.0704 -14.8709 -1081.2074 149.9947 0.0000 2397.4664 5902.0170 264.8068 3504.5506 5931.5758 266.6940 PRESSURE: 128720 0 0 0 0 0 0 0 0 0 GPRESSURE: 128720 0 0 0 0 0 0 0 0 0 PRESSAVG: 128720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128720 CPU: 516.2, 0.0039541/step Wall: 516.2, 0.0039541/step, 0.000307541 hours remaining, 109.558594 MB of memory in use. ENERGY: 128720 597.9157 1745.8551 1984.4740 84.8028 -15.5750 -1060.8492 145.0847 0.0000 2419.5337 5901.2418 267.2442 3481.7080 5929.5904 268.5320 PRESSURE: 128760 0 0 0 0 0 0 0 0 0 GPRESSURE: 128760 0 0 0 0 0 0 0 0 0 PRESSAVG: 128760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 128760 CPU: 516.358, 0.0039517/step Wall: 516.358, 0.0039517/step, 0.000263447 hours remaining, 109.558594 MB of memory in use. ENERGY: 128760 629.0851 1713.7176 1990.9574 98.3035 -15.2351 -1090.1360 140.2517 0.0000 2454.5834 5921.5275 271.1156 3466.9441 5951.1006 269.1882 PRESSURE: 128800 0 0 0 0 0 0 0 0 0 GPRESSURE: 128800 0 0 0 0 0 0 0 0 0 PRESSAVG: 128800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128800 0 0 0 0 0 0 0 0 0 TIMING: 128800 CPU: 516.516, 0.00395787/step Wall: 516.516, 0.00395787/step, 0.000219882 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 128800 597.6811 1720.6267 1969.3329 102.4957 -14.7199 -1057.8626 157.3182 0.0000 2453.2890 5928.1613 270.9726 3474.8723 5957.4956 268.2115 PRESSURE: 128840 0 0 0 0 0 0 0 0 0 GPRESSURE: 128840 0 0 0 0 0 0 0 0 0 PRESSAVG: 128840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128840 0 0 0 0 0 0 0 0 0 TIMING: 128840 CPU: 516.674, 0.00395688/step Wall: 516.674, 0.00395688/step, 0.000175861 hours remaining, 109.558594 MB of memory in use. ENERGY: 128840 596.4205 1758.0640 1980.5597 103.6661 -16.2701 -1101.9538 153.0217 0.0000 2472.3668 5945.8749 273.0798 3473.5081 5975.9567 270.8412 PRESSURE: 128880 0 0 0 0 0 0 0 0 0 GPRESSURE: 128880 0 0 0 0 0 0 0 0 0 PRESSAVG: 128880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128880 0 0 0 0 0 0 0 0 0 TIMING: 128880 CPU: 516.833, 0.00395505/step Wall: 516.833, 0.00395502/step, 0.000131834 hours remaining, 109.558594 MB of memory in use. ENERGY: 128880 571.6779 1720.7110 1995.1800 103.7307 -14.8008 -1070.2782 154.3546 0.0000 2472.2570 5932.8322 273.0677 3460.5752 5963.4575 271.0568 PRESSURE: 128920 0 0 0 0 0 0 0 0 0 GPRESSURE: 128920 0 0 0 0 0 0 0 0 0 PRESSAVG: 128920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128920 0 0 0 0 0 0 0 0 0 TIMING: 128920 CPU: 516.991, 0.00397285/step Wall: 516.991, 0.00397288/step, 8.82861e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 128920 576.8054 1754.9654 1985.7189 93.1119 -15.7829 -1057.9145 156.8194 0.0000 2438.7935 5932.5171 269.3715 3493.7236 5961.3157 268.6675 PRESSURE: 128960 0 0 0 0 0 0 0 0 0 GPRESSURE: 128960 0 0 0 0 0 0 0 0 0 PRESSAVG: 128960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 128960 0 0 0 0 0 0 0 0 0 TIMING: 128960 CPU: 517.15, 0.00395715/step Wall: 517.15, 0.00395715/step, 4.39683e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 128960 591.3701 1752.3937 2007.9021 99.5384 -15.4709 -1074.2556 155.9825 0.0000 2422.2472 5939.7075 267.5440 3517.4603 5968.2004 271.0776 PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 PRESSAVG: 129000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129000 0 0 0 0 0 0 0 0 0 TIMING: 129000 CPU: 517.308, 0.00394953/step Wall: 517.308, 0.00394953/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 129000 580.7242 1755.9593 2007.8426 99.0617 -15.9965 -1117.5539 153.6209 0.0000 2468.1982 5931.8564 272.6194 3463.6582 5961.8296 269.0714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 129000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 129000 WRITING COORDINATES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 129000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 274 TCL: Running for 600 steps PRESSURE: 129000 0 0 0 0 0 0 0 0 0 GPRESSURE: 129000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 129000 580.7242 1755.9593 2007.8426 99.0617 -15.9965 -1117.5539 153.6209 0.0000 2468.1620 5931.8202 272.6154 3463.6582 5961.8561 272.6154 PRESSURE: 129040 0 0 0 0 0 0 0 0 0 GPRESSURE: 129040 0 0 0 0 0 0 0 0 0 PRESSAVG: 129040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129040 CPU: 517.526, 0.00398655/step Wall: 517.526, 0.00398655/step, 0.00062013 hours remaining, 109.558594 MB of memory in use. ENERGY: 129040 627.8631 1767.0692 1997.4017 97.3221 -15.1476 -1072.5739 140.8535 0.0000 2393.4427 5936.2308 264.3624 3542.7881 5963.8510 270.8745 PRESSURE: 129080 0 0 0 0 0 0 0 0 0 GPRESSURE: 129080 0 0 0 0 0 0 0 0 0 PRESSAVG: 129080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129080 CPU: 517.684, 0.0039536/step Wall: 517.684, 0.0039536/step, 0.000571076 hours remaining, 109.558594 MB of memory in use. ENERGY: 129080 552.0750 1743.5197 2018.9931 89.9602 -14.8688 -1070.6285 155.0143 0.0000 2454.7607 5928.8258 271.1352 3474.0651 5957.2835 270.4059 PRESSURE: 129120 0 0 0 0 0 0 0 0 0 GPRESSURE: 129120 0 0 0 0 0 0 0 0 0 PRESSAVG: 129120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129120 CPU: 517.842, 0.0039549/step Wall: 517.842, 0.0039549/step, 0.00052732 hours remaining, 109.558594 MB of memory in use. ENERGY: 129120 612.4529 1730.6969 2008.4026 100.5716 -14.7362 -1080.2943 147.5100 0.0000 2429.3986 5934.0022 268.3338 3504.6035 5961.3858 269.4564 PRESSURE: 129160 0 0 0 0 0 0 0 0 0 GPRESSURE: 129160 0 0 0 0 0 0 0 0 0 PRESSAVG: 129160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129160 CPU: 518.001, 0.00397275/step Wall: 518.001, 0.00397275/step, 0.000485558 hours remaining, 109.558594 MB of memory in use. ENERGY: 129160 607.2658 1739.5722 1993.3033 94.5575 -16.0244 -1070.1758 144.3333 0.0000 2455.8433 5948.6752 271.2547 3492.8319 5978.3249 271.8298 PRESSURE: 129200 0 0 0 0 0 0 0 0 0 GPRESSURE: 129200 0 0 0 0 0 0 0 0 0 PRESSAVG: 129200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129200 CPU: 518.159, 0.00395535/step Wall: 518.159, 0.00395535/step, 0.000439483 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129200 573.9652 1768.8527 2001.5913 89.7566 -16.0379 -1066.8367 140.5955 0.0000 2449.3055 5941.1923 270.5326 3491.8868 5971.5130 271.3081 PRESSURE: 129240 0 0 0 0 0 0 0 0 0 GPRESSURE: 129240 0 0 0 0 0 0 0 0 0 PRESSAVG: 129240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129240 CPU: 518.317, 0.00395435/step Wall: 518.317, 0.00395435/step, 0.000395435 hours remaining, 109.558594 MB of memory in use. ENERGY: 129240 608.4199 1768.2413 2001.8676 102.4752 -16.0900 -1095.4750 153.2500 0.0000 2396.4523 5919.1414 264.6948 3522.6891 5948.2171 270.6245 PRESSURE: 129280 0 0 0 0 0 0 0 0 0 GPRESSURE: 129280 0 0 0 0 0 0 0 0 0 PRESSAVG: 129280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129280 CPU: 518.476, 0.00395823/step Wall: 518.476, 0.00395823/step, 0.000351842 hours remaining, 109.558594 MB of memory in use. ENERGY: 129280 614.9564 1723.4256 2013.0883 89.3301 -15.5278 -1064.5054 167.4145 0.0000 2422.0496 5950.2313 267.5221 3528.1817 5978.3842 269.0007 PRESSURE: 129320 0 0 0 0 0 0 0 0 0 GPRESSURE: 129320 0 0 0 0 0 0 0 0 0 PRESSAVG: 129320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129320 CPU: 518.634, 0.00395833/step Wall: 518.634, 0.00395833/step, 0.00030787 hours remaining, 109.558594 MB of memory in use. ENERGY: 129320 605.6123 1731.0334 2003.8144 104.2954 -15.9094 -1113.2731 161.0586 0.0000 2481.5586 5958.1902 274.0951 3476.6316 5988.6308 268.8266 PRESSURE: 129360 0 0 0 0 0 0 0 0 0 GPRESSURE: 129360 0 0 0 0 0 0 0 0 0 PRESSAVG: 129360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129360 CPU: 518.792, 0.00395103/step Wall: 518.792, 0.003951/step, 0.0002634 hours remaining, 109.558594 MB of memory in use. ENERGY: 129360 591.6366 1740.6679 1994.3449 90.5064 -16.1284 -1032.9179 141.7868 0.0000 2455.5535 5965.4499 271.2227 3509.8964 5993.3232 272.2917 PRESSURE: 129400 0 0 0 0 0 0 0 0 0 GPRESSURE: 129400 0 0 0 0 0 0 0 0 0 PRESSAVG: 129400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129400 0 0 0 0 0 0 0 0 0 TIMING: 129400 CPU: 518.95, 0.0039536/step Wall: 518.95, 0.00395362/step, 0.000219646 hours remaining, 109.558594 MB of memory in use. ENERGY: 129400 566.5434 1757.6878 1969.0529 104.0354 -16.4382 -1063.0481 145.9836 0.0000 2481.9530 5945.7697 274.1386 3463.8167 5975.5498 271.4574 PRESSURE: 129440 0 0 0 0 0 0 0 0 0 GPRESSURE: 129440 0 0 0 0 0 0 0 0 0 PRESSAVG: 129440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129440 0 0 0 0 0 0 0 0 0 TIMING: 129440 CPU: 519.109, 0.0039725/step Wall: 519.109, 0.0039725/step, 0.000176556 hours remaining, 109.558594 MB of memory in use. ENERGY: 129440 624.2613 1709.1501 2006.9047 93.8346 -15.0761 -1085.4765 157.8105 0.0000 2468.9520 5960.3606 272.7026 3491.4086 5990.6693 270.7614 PRESSURE: 129480 0 0 0 0 0 0 0 0 0 GPRESSURE: 129480 0 0 0 0 0 0 0 0 0 PRESSAVG: 129480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129480 0 0 0 0 0 0 0 0 0 TIMING: 129480 CPU: 519.267, 0.00395312/step Wall: 519.267, 0.00395312/step, 0.000131771 hours remaining, 109.558594 MB of memory in use. ENERGY: 129480 625.8876 1680.8613 1984.7976 105.1655 -15.8254 -1063.8063 159.5640 0.0000 2483.9203 5960.5646 274.3559 3476.6442 5992.4463 270.7870 PRESSURE: 129520 0 0 0 0 0 0 0 0 0 GPRESSURE: 129520 0 0 0 0 0 0 0 0 0 PRESSAVG: 129520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129520 0 0 0 0 0 0 0 0 0 TIMING: 129520 CPU: 519.425, 0.00395322/step Wall: 519.425, 0.00395322/step, 8.78494e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 129520 628.8399 1757.9632 1985.0659 85.6507 -16.3658 -1083.6457 156.2730 0.0000 2430.4439 5944.2250 268.4493 3513.7811 5975.1005 268.7123 PRESSURE: 129560 0 0 0 0 0 0 0 0 0 GPRESSURE: 129560 0 0 0 0 0 0 0 0 0 PRESSAVG: 129560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129560 0 0 0 0 0 0 0 0 0 TIMING: 129560 CPU: 519.584, 0.00395613/step Wall: 519.584, 0.00395613/step, 4.3957e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 129560 597.4671 1746.6023 1981.4946 99.6782 -15.5324 -1050.7324 148.6337 0.0000 2418.1027 5925.7137 267.0862 3507.6111 5953.0763 269.2646 PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 PRESSAVG: 129600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129600 0 0 0 0 0 0 0 0 0 TIMING: 129600 CPU: 519.742, 0.00394753/step Wall: 519.742, 0.0039475/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129600 615.3499 1742.5716 1976.0722 90.1065 -15.2943 -1080.1874 151.2588 0.0000 2479.0900 5958.9673 273.8224 3479.8772 5990.2340 270.6014 TCL: Setting parameter langevintemp to 275 TCL: Running for 600 steps PRESSURE: 129600 0 0 0 0 0 0 0 0 0 GPRESSURE: 129600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 129600 615.3499 1742.5716 1976.0722 90.1065 -15.2943 -1080.1874 151.2588 0.0000 2479.0495 5958.9268 273.8179 3479.8772 5988.7449 273.8179 PRESSURE: 129640 0 0 0 0 0 0 0 0 0 GPRESSURE: 129640 0 0 0 0 0 0 0 0 0 PRESSAVG: 129640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129640 CPU: 519.905, 0.00395063/step Wall: 519.905, 0.00395063/step, 0.000614542 hours remaining, 109.558594 MB of memory in use. ENERGY: 129640 626.2557 1765.9478 1953.3860 98.8722 -15.7564 -1056.6148 144.5367 0.0000 2435.4237 5952.0508 268.9993 3516.6271 5980.6550 270.9340 PRESSURE: 129680 0 0 0 0 0 0 0 0 0 GPRESSURE: 129680 0 0 0 0 0 0 0 0 0 PRESSAVG: 129680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129680 CPU: 520.064, 0.00397027/step Wall: 520.064, 0.00397025/step, 0.00057348 hours remaining, 109.558594 MB of memory in use. ENERGY: 129680 612.0782 1745.3383 2012.0551 99.4115 -15.4914 -1078.5074 148.7651 0.0000 2445.3954 5969.0446 270.1007 3523.6493 5998.7900 271.0565 PRESSURE: 129720 0 0 0 0 0 0 0 0 0 GPRESSURE: 129720 0 0 0 0 0 0 0 0 0 PRESSAVG: 129720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129720 CPU: 520.222, 0.0039546/step Wall: 520.222, 0.00395463/step, 0.000527283 hours remaining, 109.558594 MB of memory in use. ENERGY: 129720 633.3202 1747.6727 2018.1941 99.2127 -15.6838 -1074.4352 150.9800 0.0000 2433.6405 5992.9012 268.8024 3559.2607 6025.0821 271.4451 PRESSURE: 129760 0 0 0 0 0 0 0 0 0 GPRESSURE: 129760 0 0 0 0 0 0 0 0 0 PRESSAVG: 129760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129760 CPU: 520.38, 0.0039538/step Wall: 520.38, 0.0039538/step, 0.000483243 hours remaining, 109.558594 MB of memory in use. ENERGY: 129760 617.5441 1789.5084 1994.8634 101.2730 -16.0052 -1086.4165 150.7664 0.0000 2444.8205 5996.3542 270.0372 3551.5336 6025.0480 272.4112 PRESSURE: 129800 0 0 0 0 0 0 0 0 0 GPRESSURE: 129800 0 0 0 0 0 0 0 0 0 PRESSAVG: 129800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129800 CPU: 520.539, 0.00395668/step Wall: 520.539, 0.00395668/step, 0.000439631 hours remaining, 109.558594 MB of memory in use. ENERGY: 129800 576.9354 1782.6817 1977.6313 104.1050 -15.1278 -1064.3601 153.3600 0.0000 2471.8989 5987.1244 273.0281 3515.2255 6017.7983 272.0131 PRESSURE: 129840 0 0 0 0 0 0 0 0 0 GPRESSURE: 129840 0 0 0 0 0 0 0 0 0 PRESSAVG: 129840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129840 CPU: 520.697, 0.00395335/step Wall: 520.697, 0.00395335/step, 0.000395335 hours remaining, 109.558594 MB of memory in use. ENERGY: 129840 590.8788 1759.4690 1981.3563 90.7656 -15.2980 -1118.3473 144.8278 0.0000 2548.2427 5981.8949 281.4605 3433.6522 6015.5311 273.3250 PRESSURE: 129880 0 0 0 0 0 0 0 0 0 GPRESSURE: 129880 0 0 0 0 0 0 0 0 0 PRESSAVG: 129880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129880 CPU: 520.855, 0.0039556/step Wall: 520.855, 0.0039556/step, 0.000351609 hours remaining, 109.558594 MB of memory in use. ENERGY: 129880 616.7729 1735.9387 1985.3460 87.5593 -14.9380 -1059.9041 155.7627 0.0000 2481.6620 5988.1994 274.1065 3506.5375 6018.0224 272.5971 PRESSURE: 129920 0 0 0 0 0 0 0 0 0 GPRESSURE: 129920 0 0 0 0 0 0 0 0 0 PRESSAVG: 129920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129920 CPU: 521.014, 0.00397218/step Wall: 521.014, 0.00397218/step, 0.000308947 hours remaining, 109.558594 MB of memory in use. ENERGY: 129920 588.8024 1809.5942 1992.9962 96.8150 -16.0809 -1080.5375 168.4531 0.0000 2467.2681 6027.3107 272.5166 3560.0426 6054.8183 273.5445 PRESSURE: 129960 0 0 0 0 0 0 0 0 0 GPRESSURE: 129960 0 0 0 0 0 0 0 0 0 PRESSAVG: 129960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 129960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 129960 CPU: 521.172, 0.00395147/step Wall: 521.172, 0.00395147/step, 0.000263431 hours remaining, 109.558594 MB of memory in use. ENERGY: 129960 596.0082 1763.8792 1996.8791 101.8207 -15.7395 -1058.0817 152.0195 0.0000 2493.1993 6029.9849 275.3808 3536.7856 6059.3627 273.6589 PRESSURE: 130000 0 0 0 0 0 0 0 0 0 GPRESSURE: 130000 0 0 0 0 0 0 0 0 0 PRESSAVG: 130000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130000 0 0 0 0 0 0 0 0 0 TIMING: 130000 CPU: 521.33, 0.00395575/step Wall: 521.33, 0.00395575/step, 0.000219764 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130000 610.7087 1759.2229 2014.1832 98.6381 -15.6376 -1068.4436 144.2288 0.0000 2526.4825 6069.3829 279.0570 3542.9004 6098.9102 277.3648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 130040 0 0 0 0 0 0 0 0 0 GPRESSURE: 130040 0 0 0 0 0 0 0 0 0 PRESSAVG: 130040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130040 0 0 0 0 0 0 0 0 0 TIMING: 130040 CPU: 521.522, 0.0047875/step Wall: 521.522, 0.0047875/step, 0.000212778 hours remaining, 109.558594 MB of memory in use. ENERGY: 130040 617.9358 1808.1937 1978.1261 97.5762 -15.2374 -1071.1239 159.1644 0.0000 2499.1138 6073.7487 276.0341 3574.6349 6103.3537 277.5876 PRESSURE: 130080 0 0 0 0 0 0 0 0 0 GPRESSURE: 130080 0 0 0 0 0 0 0 0 0 PRESSAVG: 130080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130080 0 0 0 0 0 0 0 0 0 TIMING: 130080 CPU: 521.68, 0.0039536/step Wall: 521.68, 0.0039536/step, 0.000131787 hours remaining, 109.558594 MB of memory in use. ENERGY: 130080 642.1326 1781.0718 2005.7314 92.9282 -16.4146 -1078.8376 159.0450 0.0000 2512.1230 6097.7797 277.4710 3585.6567 6128.5632 277.0447 PRESSURE: 130120 0 0 0 0 0 0 0 0 0 GPRESSURE: 130120 0 0 0 0 0 0 0 0 0 PRESSAVG: 130120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130120 0 0 0 0 0 0 0 0 0 TIMING: 130120 CPU: 521.838, 0.003954/step Wall: 521.838, 0.003954/step, 8.78667e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 130120 651.8191 1827.5430 2010.7247 98.2293 -15.7476 -1103.4826 147.9350 0.0000 2499.2186 6116.2394 276.0457 3617.0208 6144.2732 279.9381 PRESSURE: 130160 0 0 0 0 0 0 0 0 0 GPRESSURE: 130160 0 0 0 0 0 0 0 0 0 PRESSAVG: 130160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130160 0 0 0 0 0 0 0 0 0 TIMING: 130160 CPU: 521.997, 0.00397357/step Wall: 521.997, 0.00397357/step, 4.41508e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 130160 603.6462 1792.2797 2040.7942 96.9003 -16.0849 -1059.1490 161.3614 0.0000 2509.4333 6129.1812 277.1739 3619.7479 6157.6539 279.7618 PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 PRESSAVG: 130200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130200 0 0 0 0 0 0 0 0 0 TIMING: 130200 CPU: 522.155, 0.00394835/step Wall: 522.155, 0.00394835/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 130200 619.7206 1803.2263 1995.5417 92.8583 -17.6263 -1091.2612 156.5509 0.0000 2555.8468 6114.8571 282.3004 3559.0102 6146.8308 279.4726 TCL: Setting parameter langevintemp to 276 TCL: Running for 600 steps PRESSURE: 130200 0 0 0 0 0 0 0 0 0 GPRESSURE: 130200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 130200 619.7206 1803.2263 1995.5417 92.8583 -17.6263 -1091.2612 156.5509 0.0000 2555.8089 6114.8191 282.2962 3559.0102 6146.8457 282.2962 PRESSURE: 130240 0 0 0 0 0 0 0 0 0 GPRESSURE: 130240 0 0 0 0 0 0 0 0 0 PRESSAVG: 130240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130240 CPU: 522.319, 0.0039539/step Wall: 522.319, 0.0039539/step, 0.000615051 hours remaining, 109.558594 MB of memory in use. ENERGY: 130240 589.0634 1782.3496 2020.0986 106.4572 -15.3955 -1046.0020 148.0756 0.0000 2525.6334 6110.2802 278.9632 3584.6468 6141.4526 278.4622 PRESSURE: 130280 0 0 0 0 0 0 0 0 0 GPRESSURE: 130280 0 0 0 0 0 0 0 0 0 PRESSAVG: 130280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130280 CPU: 522.477, 0.00395443/step Wall: 522.477, 0.00395443/step, 0.000571195 hours remaining, 109.558594 MB of memory in use. ENERGY: 130280 623.3731 1778.5915 1999.5490 102.8126 -16.5575 -1065.2364 140.9104 0.0000 2554.5030 6117.9458 282.1520 3563.4427 6149.1461 280.0360 PRESSURE: 130320 0 0 0 0 0 0 0 0 0 GPRESSURE: 130320 0 0 0 0 0 0 0 0 0 PRESSAVG: 130320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130320 CPU: 522.635, 0.00395565/step Wall: 522.635, 0.00395565/step, 0.00052742 hours remaining, 109.558594 MB of memory in use. ENERGY: 130320 617.8662 1806.8717 2049.1314 95.3019 -16.4194 -1064.9203 135.7361 0.0000 2490.7333 6114.3010 275.1084 3623.5677 6142.2807 279.3744 PRESSURE: 130360 0 0 0 0 0 0 0 0 0 GPRESSURE: 130360 0 0 0 0 0 0 0 0 0 PRESSAVG: 130360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130360 CPU: 522.793, 0.0039526/step Wall: 522.793, 0.0039526/step, 0.000483095 hours remaining, 109.558594 MB of memory in use. ENERGY: 130360 638.6130 1738.4920 2011.7388 102.9791 -15.4122 -1049.8767 137.2605 0.0000 2525.9718 6089.7663 279.0006 3563.7945 6118.7350 277.8599 PRESSURE: 130400 0 0 0 0 0 0 0 0 0 GPRESSURE: 130400 0 0 0 0 0 0 0 0 0 PRESSAVG: 130400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130400 CPU: 522.951, 0.00395287/step Wall: 522.951, 0.00395287/step, 0.000439208 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130400 587.2959 1845.9895 2015.2267 101.3848 -15.6724 -1092.3680 141.3987 0.0000 2535.2217 6118.4769 280.0223 3583.2552 6148.7263 279.8345 PRESSURE: 130440 0 0 0 0 0 0 0 0 0 GPRESSURE: 130440 0 0 0 0 0 0 0 0 0 PRESSAVG: 130440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130440 CPU: 523.11, 0.00397547/step Wall: 523.11, 0.00397547/step, 0.000397547 hours remaining, 109.558594 MB of memory in use. ENERGY: 130440 625.0075 1807.7036 2003.6468 96.3378 -16.0312 -1085.5903 151.8822 0.0000 2552.1926 6135.1488 281.8968 3582.9562 6166.3313 279.9630 PRESSURE: 130480 0 0 0 0 0 0 0 0 0 GPRESSURE: 130480 0 0 0 0 0 0 0 0 0 PRESSAVG: 130480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130480 CPU: 523.269, 0.00395992/step Wall: 523.269, 0.00395992/step, 0.000351993 hours remaining, 109.558594 MB of memory in use. ENERGY: 130480 606.0336 1786.5832 2031.7833 95.5390 -14.7070 -1070.3704 145.2262 0.0000 2571.7716 6151.8596 284.0593 3580.0880 6183.7393 281.3280 PRESSURE: 130520 0 0 0 0 0 0 0 0 0 GPRESSURE: 130520 0 0 0 0 0 0 0 0 0 PRESSAVG: 130520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130520 CPU: 523.427, 0.00395368/step Wall: 523.427, 0.00395368/step, 0.000307508 hours remaining, 109.558594 MB of memory in use. ENERGY: 130520 652.6888 1808.7118 1996.3196 101.1763 -14.4051 -1104.1732 152.6565 0.0000 2525.1380 6118.1128 278.9085 3592.9748 6149.1904 280.0214 PRESSURE: 130560 0 0 0 0 0 0 0 0 0 GPRESSURE: 130560 0 0 0 0 0 0 0 0 0 PRESSAVG: 130560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130560 CPU: 523.585, 0.00395628/step Wall: 523.585, 0.00395628/step, 0.000263752 hours remaining, 109.558594 MB of memory in use. ENERGY: 130560 600.5065 1788.2374 2004.3260 94.3884 -15.3278 -1065.5078 148.4580 0.0000 2550.8330 6105.9137 281.7466 3555.0807 6138.6917 280.0419 PRESSURE: 130600 0 0 0 0 0 0 0 0 0 GPRESSURE: 130600 0 0 0 0 0 0 0 0 0 PRESSAVG: 130600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130600 0 0 0 0 0 0 0 0 0 TIMING: 130600 CPU: 523.743, 0.00395347/step Wall: 523.743, 0.00395347/step, 0.000219637 hours remaining, 109.558594 MB of memory in use. ENERGY: 130600 646.1527 1812.2669 1992.3254 90.8626 -15.0977 -1047.6361 134.0479 0.0000 2500.8471 6113.7688 276.2255 3612.9217 6140.5873 279.4858 PRESSURE: 130640 0 0 0 0 0 0 0 0 0 GPRESSURE: 130640 0 0 0 0 0 0 0 0 0 PRESSAVG: 130640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130640 0 0 0 0 0 0 0 0 0 TIMING: 130640 CPU: 523.902, 0.00395465/step Wall: 523.902, 0.00395465/step, 0.000175762 hours remaining, 109.558594 MB of memory in use. ENERGY: 130640 654.6544 1787.7081 1997.8918 106.5092 -16.3943 -1094.9618 137.8940 0.0000 2520.8067 6094.1082 278.4301 3573.3015 6122.0885 281.4567 PRESSURE: 130680 0 0 0 0 0 0 0 0 0 GPRESSURE: 130680 0 0 0 0 0 0 0 0 0 PRESSAVG: 130680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130680 0 0 0 0 0 0 0 0 0 TIMING: 130680 CPU: 524.061, 0.00397535/step Wall: 524.061, 0.00397535/step, 0.000132512 hours remaining, 109.558594 MB of memory in use. ENERGY: 130680 563.0986 1827.2338 1993.6697 103.8192 -15.8271 -1040.2733 161.7753 0.0000 2470.7893 6064.2854 272.9056 3593.4961 6095.5803 277.0490 PRESSURE: 130720 0 0 0 0 0 0 0 0 0 GPRESSURE: 130720 0 0 0 0 0 0 0 0 0 PRESSAVG: 130720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130720 0 0 0 0 0 0 0 0 0 TIMING: 130720 CPU: 524.219, 0.0039514/step Wall: 524.219, 0.0039514/step, 8.78089e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 130720 625.3989 1796.5937 1980.0057 105.1391 -14.9419 -1078.1519 169.1294 0.0000 2459.6007 6042.7736 271.6697 3583.1729 6071.3959 276.7512 PRESSURE: 130760 0 0 0 0 0 0 0 0 0 GPRESSURE: 130760 0 0 0 0 0 0 0 0 0 PRESSAVG: 130760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130760 0 0 0 0 0 0 0 0 0 TIMING: 130760 CPU: 524.377, 0.0039547/step Wall: 524.377, 0.00395467/step, 4.39408e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 130760 610.4113 1754.3568 1978.3832 101.1022 -16.6442 -1109.7621 154.2844 0.0000 2538.3441 6010.4758 280.3672 3472.1317 6044.1547 275.5041 PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 PRESSAVG: 130800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130800 0 0 0 0 0 0 0 0 0 TIMING: 130800 CPU: 524.535, 0.00395254/step Wall: 524.535, 0.00395257/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130800 590.4276 1787.1183 1986.3080 92.8782 -16.2536 -1088.2340 146.0308 0.0000 2493.8249 5992.1002 275.4499 3498.2753 6023.6812 274.8123 TCL: Setting parameter langevintemp to 277 TCL: Running for 600 steps PRESSURE: 130800 0 0 0 0 0 0 0 0 0 GPRESSURE: 130800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 130800 590.4276 1787.1183 1986.3080 92.8782 -16.2536 -1088.2340 146.0308 0.0000 2493.7832 5992.0585 275.4453 3498.2753 6023.6251 275.4453 PRESSURE: 130840 0 0 0 0 0 0 0 0 0 GPRESSURE: 130840 0 0 0 0 0 0 0 0 0 PRESSAVG: 130840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130840 CPU: 524.699, 0.00395103/step Wall: 524.699, 0.00395103/step, 0.000614604 hours remaining, 109.558594 MB of memory in use. ENERGY: 130840 626.7429 1775.4980 1968.4461 101.6187 -16.3404 -1075.2554 143.2424 0.0000 2484.6771 6008.6294 274.4395 3523.9522 6036.9815 274.5944 PRESSURE: 130880 0 0 0 0 0 0 0 0 0 GPRESSURE: 130880 0 0 0 0 0 0 0 0 0 PRESSAVG: 130880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130880 CPU: 524.857, 0.00395405/step Wall: 524.857, 0.00395405/step, 0.00057114 hours remaining, 109.558594 MB of memory in use. ENERGY: 130880 625.4036 1753.4578 1990.0594 110.0639 -15.9853 -1043.2959 151.5934 0.0000 2408.4147 5979.7117 266.0161 3571.2970 6009.9730 271.5862 PRESSURE: 130920 0 0 0 0 0 0 0 0 0 GPRESSURE: 130920 0 0 0 0 0 0 0 0 0 PRESSAVG: 130920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130920 CPU: 525.016, 0.0039722/step Wall: 525.016, 0.0039722/step, 0.000529627 hours remaining, 109.558594 MB of memory in use. ENERGY: 130920 600.9035 1784.4999 1993.9685 87.2082 -15.7251 -1117.8242 154.7208 0.0000 2491.2971 5979.0487 275.1707 3487.7516 6011.4358 272.7544 PRESSURE: 130960 0 0 0 0 0 0 0 0 0 GPRESSURE: 130960 0 0 0 0 0 0 0 0 0 PRESSAVG: 130960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 130960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 130960 CPU: 525.174, 0.00395222/step Wall: 525.174, 0.00395222/step, 0.000483049 hours remaining, 109.558594 MB of memory in use. ENERGY: 130960 607.1646 1767.1138 1982.7356 75.7041 -16.0929 -1077.7101 148.7148 0.0000 2500.2822 5987.9122 276.1631 3487.6300 6020.1235 272.8660 PRESSURE: 131000 0 0 0 0 0 0 0 0 0 GPRESSURE: 131000 0 0 0 0 0 0 0 0 0 PRESSAVG: 131000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131000 CPU: 525.332, 0.0039564/step Wall: 525.332, 0.0039564/step, 0.0004396 hours remaining, 109.558594 MB of memory in use. ENERGY: 131000 606.2833 1768.8796 1974.7196 105.8643 -16.1721 -1077.1181 147.4406 0.0000 2489.9747 5999.8720 275.0246 3509.8973 6034.0970 273.9545 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 131000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 131000 WRITING COORDINATES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 131000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131040 0 0 0 0 0 0 0 0 0 GPRESSURE: 131040 0 0 0 0 0 0 0 0 0 PRESSAVG: 131040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131040 CPU: 525.563, 0.00577098/step Wall: 525.563, 0.00577098/step, 0.000577098 hours remaining, 109.558594 MB of memory in use. ENERGY: 131040 646.2449 1745.6034 1990.2644 105.5996 -16.4055 -1054.3844 146.1963 0.0000 2463.3926 6026.5113 272.0886 3563.1187 6056.7047 274.2547 PRESSURE: 131080 0 0 0 0 0 0 0 0 0 GPRESSURE: 131080 0 0 0 0 0 0 0 0 0 PRESSAVG: 131080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131080 CPU: 525.721, 0.0039524/step Wall: 525.721, 0.0039524/step, 0.000351325 hours remaining, 109.558594 MB of memory in use. ENERGY: 131080 616.7089 1805.5372 1984.1973 89.2730 -16.9197 -1112.2303 145.8191 0.0000 2500.4285 6012.8140 276.1793 3512.3855 6043.1921 274.8248 PRESSURE: 131120 0 0 0 0 0 0 0 0 0 GPRESSURE: 131120 0 0 0 0 0 0 0 0 0 PRESSAVG: 131120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131120 CPU: 525.879, 0.00395557/step Wall: 525.879, 0.00395557/step, 0.000307656 hours remaining, 109.558594 MB of memory in use. ENERGY: 131120 609.4995 1778.3516 1970.0387 80.9461 -15.6555 -1069.2116 146.5137 0.0000 2508.8661 6009.3486 277.1113 3500.4825 6042.6393 273.7713 PRESSURE: 131160 0 0 0 0 0 0 0 0 0 GPRESSURE: 131160 0 0 0 0 0 0 0 0 0 PRESSAVG: 131160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131160 CPU: 526.038, 0.00397428/step Wall: 526.038, 0.00397428/step, 0.000264952 hours remaining, 109.558594 MB of memory in use. ENERGY: 131160 588.8984 1788.5356 1998.4068 101.2304 -14.7893 -1078.9448 153.3780 0.0000 2449.1293 5985.8444 270.5132 3536.7151 6016.9780 275.5525 PRESSURE: 131200 0 0 0 0 0 0 0 0 0 GPRESSURE: 131200 0 0 0 0 0 0 0 0 0 PRESSAVG: 131200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131200 0 0 0 0 0 0 0 0 0 TIMING: 131200 CPU: 526.196, 0.00395425/step Wall: 526.196, 0.00395425/step, 0.000219681 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131200 625.7076 1779.5965 1976.5780 108.2213 -15.4374 -1098.2899 160.4634 0.0000 2474.2726 6011.1121 273.2903 3536.8395 6041.5660 273.8985 PRESSURE: 131240 0 0 0 0 0 0 0 0 0 GPRESSURE: 131240 0 0 0 0 0 0 0 0 0 PRESSAVG: 131240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131240 0 0 0 0 0 0 0 0 0 TIMING: 131240 CPU: 526.354, 0.0039526/step Wall: 526.354, 0.0039526/step, 0.000175671 hours remaining, 109.558594 MB of memory in use. ENERGY: 131240 613.4028 1789.2184 1970.1255 102.1107 -15.5166 -1092.7681 144.8545 0.0000 2516.4836 6027.9108 277.9526 3511.4272 6058.4250 274.3071 PRESSURE: 131280 0 0 0 0 0 0 0 0 0 GPRESSURE: 131280 0 0 0 0 0 0 0 0 0 PRESSAVG: 131280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131280 0 0 0 0 0 0 0 0 0 TIMING: 131280 CPU: 526.513, 0.0039571/step Wall: 526.513, 0.0039571/step, 0.000131903 hours remaining, 109.558594 MB of memory in use. ENERGY: 131280 628.6880 1752.6551 1984.0617 91.4482 -14.9889 -1052.6567 146.4455 0.0000 2498.2130 6033.8660 275.9346 3535.6530 6064.7167 274.5499 PRESSURE: 131320 0 0 0 0 0 0 0 0 0 GPRESSURE: 131320 0 0 0 0 0 0 0 0 0 PRESSAVG: 131320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131320 0 0 0 0 0 0 0 0 0 TIMING: 131320 CPU: 526.671, 0.00395433/step Wall: 526.671, 0.00395433/step, 8.78739e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 131320 606.5549 1834.4624 1969.7463 94.7959 -15.5915 -1080.4169 146.1138 0.0000 2485.6408 6041.3057 274.5460 3555.6649 6070.4254 274.2527 PRESSURE: 131360 0 0 0 0 0 0 0 0 0 GPRESSURE: 131360 0 0 0 0 0 0 0 0 0 PRESSAVG: 131360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131360 0 0 0 0 0 0 0 0 0 TIMING: 131360 CPU: 526.829, 0.00395417/step Wall: 526.829, 0.00395415/step, 4.3935e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 131360 625.0344 1761.7342 2008.3988 103.0182 -16.1875 -1065.8570 144.4509 0.0000 2509.3028 6069.8950 277.1595 3560.5921 6101.3620 277.3901 PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 PRESSAVG: 131400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131400 0 0 0 0 0 0 0 0 0 TIMING: 131400 CPU: 526.987, 0.0039475/step Wall: 526.987, 0.0039475/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 131400 634.2279 1774.7197 1988.9130 101.4859 -16.3152 -1072.1922 148.9955 0.0000 2517.3837 6077.2182 278.0520 3559.8346 6107.6472 278.3536 TCL: Setting parameter langevintemp to 278 TCL: Running for 600 steps PRESSURE: 131400 0 0 0 0 0 0 0 0 0 GPRESSURE: 131400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 131400 634.2279 1774.7197 1988.9130 101.4859 -16.3152 -1072.1922 148.9955 0.0000 2517.3467 6077.1813 278.0480 3559.8346 6108.6722 278.0480 PRESSURE: 131440 0 0 0 0 0 0 0 0 0 GPRESSURE: 131440 0 0 0 0 0 0 0 0 0 PRESSAVG: 131440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131440 CPU: 527.151, 0.00396707/step Wall: 527.151, 0.00396705/step, 0.000617096 hours remaining, 109.558594 MB of memory in use. ENERGY: 131440 645.0822 1796.3120 2000.7392 107.7209 -14.7642 -1095.0533 151.9953 0.0000 2480.7375 6072.7696 274.0044 3592.0321 6102.3150 277.7824 PRESSURE: 131480 0 0 0 0 0 0 0 0 0 GPRESSURE: 131480 0 0 0 0 0 0 0 0 0 PRESSAVG: 131480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131480 CPU: 527.309, 0.00395533/step Wall: 527.309, 0.00395535/step, 0.000571329 hours remaining, 109.558594 MB of memory in use. ENERGY: 131480 628.5477 1760.3041 1994.2289 99.1256 -16.1371 -1072.9041 143.6896 0.0000 2533.6501 6070.5049 279.8487 3536.8548 6102.5884 277.4796 PRESSURE: 131520 0 0 0 0 0 0 0 0 0 GPRESSURE: 131520 0 0 0 0 0 0 0 0 0 PRESSAVG: 131520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131520 CPU: 527.468, 0.00395383/step Wall: 527.468, 0.00395383/step, 0.000527177 hours remaining, 109.558594 MB of memory in use. ENERGY: 131520 637.8729 1791.4528 1985.4177 95.3031 -16.0635 -1104.3321 135.3182 0.0000 2517.7564 6042.7255 278.0932 3524.9691 6071.7929 277.3414 PRESSURE: 131560 0 0 0 0 0 0 0 0 0 GPRESSURE: 131560 0 0 0 0 0 0 0 0 0 PRESSAVG: 131560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131560 CPU: 527.626, 0.00395505/step Wall: 527.626, 0.00395505/step, 0.000483395 hours remaining, 109.558594 MB of memory in use. ENERGY: 131560 641.4014 1764.1792 1948.0582 100.4345 -15.6063 -1095.8053 148.9299 0.0000 2542.1723 6033.7639 280.7900 3491.5916 6066.2649 277.2295 PRESSURE: 131600 0 0 0 0 0 0 0 0 0 GPRESSURE: 131600 0 0 0 0 0 0 0 0 0 PRESSAVG: 131600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131600 CPU: 527.784, 0.00395448/step Wall: 527.784, 0.00395445/step, 0.000439384 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 131600 616.0666 1761.9390 1976.9008 98.5038 -15.3735 -1083.5673 156.1893 0.0000 2527.0338 6037.6926 279.1179 3510.6587 6067.9459 276.1148 PRESSURE: 131640 0 0 0 0 0 0 0 0 0 GPRESSURE: 131640 0 0 0 0 0 0 0 0 0 PRESSAVG: 131640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131640 CPU: 527.942, 0.0039566/step Wall: 527.942, 0.00395662/step, 0.000395662 hours remaining, 109.558594 MB of memory in use. ENERGY: 131640 623.2457 1772.3738 1994.5610 99.2303 -14.9969 -1060.6214 152.4291 0.0000 2464.3962 6030.6178 272.1994 3566.2216 6061.5922 275.0458 PRESSURE: 131680 0 0 0 0 0 0 0 0 0 GPRESSURE: 131680 0 0 0 0 0 0 0 0 0 PRESSAVG: 131680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131680 CPU: 528.101, 0.00397095/step Wall: 528.101, 0.00397095/step, 0.000352973 hours remaining, 109.558594 MB of memory in use. ENERGY: 131680 627.3858 1738.0452 1968.3966 98.6218 -15.1085 -1097.6483 152.2322 0.0000 2560.0420 6031.9668 282.7638 3471.9248 6067.1559 275.3452 PRESSURE: 131720 0 0 0 0 0 0 0 0 0 GPRESSURE: 131720 0 0 0 0 0 0 0 0 0 PRESSAVG: 131720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131720 CPU: 528.26, 0.00396143/step Wall: 528.26, 0.00396143/step, 0.000308111 hours remaining, 109.558594 MB of memory in use. ENERGY: 131720 626.2517 1769.1714 1943.0941 109.4573 -14.8833 -1072.5127 145.5783 0.0000 2496.4856 6002.6423 275.7438 3506.1567 6034.1828 274.4052 PRESSURE: 131760 0 0 0 0 0 0 0 0 0 GPRESSURE: 131760 0 0 0 0 0 0 0 0 0 PRESSAVG: 131760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 131760 CPU: 528.418, 0.0039511/step Wall: 528.418, 0.0039511/step, 0.000263406 hours remaining, 109.558594 MB of memory in use. ENERGY: 131760 645.0722 1785.6048 1983.0706 101.6216 -15.7434 -1088.1392 148.8843 0.0000 2445.4365 6005.8073 270.1053 3560.3708 6034.8428 273.7371 PRESSURE: 131800 0 0 0 0 0 0 0 0 0 GPRESSURE: 131800 0 0 0 0 0 0 0 0 0 PRESSAVG: 131800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131800 0 0 0 0 0 0 0 0 0 TIMING: 131800 CPU: 528.576, 0.0039582/step Wall: 528.576, 0.0039582/step, 0.0002199 hours remaining, 109.558594 MB of memory in use. ENERGY: 131800 592.9841 1823.5593 1967.0961 103.3653 -15.5817 -1092.1529 136.3707 0.0000 2501.4565 6017.0973 276.2928 3515.6408 6046.3450 274.0981 PRESSURE: 131840 0 0 0 0 0 0 0 0 0 GPRESSURE: 131840 0 0 0 0 0 0 0 0 0 PRESSAVG: 131840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131840 0 0 0 0 0 0 0 0 0 TIMING: 131840 CPU: 528.734, 0.00395433/step Wall: 528.734, 0.00395433/step, 0.000175748 hours remaining, 109.558594 MB of memory in use. ENERGY: 131840 607.3063 1758.0022 1991.2274 92.6830 -15.2316 -1043.1855 142.1102 0.0000 2500.4003 6033.3123 276.1762 3532.9119 6063.1885 275.9765 PRESSURE: 131880 0 0 0 0 0 0 0 0 0 GPRESSURE: 131880 0 0 0 0 0 0 0 0 0 PRESSAVG: 131880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131880 0 0 0 0 0 0 0 0 0 TIMING: 131880 CPU: 528.892, 0.00395155/step Wall: 528.892, 0.00395155/step, 0.000131718 hours remaining, 109.558594 MB of memory in use. ENERGY: 131880 582.1505 1742.7697 1983.8275 94.5618 -15.3580 -1057.1295 146.5747 0.0000 2535.1434 6012.5400 280.0136 3477.3966 6044.7681 274.6617 PRESSURE: 131920 0 0 0 0 0 0 0 0 0 GPRESSURE: 131920 0 0 0 0 0 0 0 0 0 PRESSAVG: 131920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131920 0 0 0 0 0 0 0 0 0 TIMING: 131920 CPU: 529.051, 0.0039714/step Wall: 529.051, 0.0039714/step, 8.82533e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 131920 619.0716 1821.8078 1954.3262 96.4372 -15.3489 -1107.8885 152.6070 0.0000 2487.1226 6008.1350 274.7096 3521.0124 6037.2072 272.9911 PRESSURE: 131960 0 0 0 0 0 0 0 0 0 GPRESSURE: 131960 0 0 0 0 0 0 0 0 0 PRESSAVG: 131960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 131960 0 0 0 0 0 0 0 0 0 TIMING: 131960 CPU: 529.209, 0.00394918/step Wall: 529.209, 0.00394918/step, 4.38797e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 131960 603.5687 1765.8402 1974.7929 96.4871 -14.8283 -1086.3187 150.3654 0.0000 2492.9753 5982.8826 275.3561 3489.9074 6013.6149 275.4405 PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 PRESSAVG: 132000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132000 0 0 0 0 0 0 0 0 0 TIMING: 132000 CPU: 529.367, 0.00394897/step Wall: 529.367, 0.00394897/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 630.4365 1792.9550 1963.5418 94.2922 -16.2491 -1085.8581 144.3339 0.0000 2470.6649 5994.1170 272.8918 3523.4521 6022.2699 271.9588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 132000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 132000 WRITING COORDINATES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 132000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 279 TCL: Running for 600 steps PRESSURE: 132000 0 0 0 0 0 0 0 0 0 GPRESSURE: 132000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132000 630.4365 1792.9550 1963.5418 94.2922 -16.2491 -1085.8581 144.3339 0.0000 2470.6299 5994.0820 272.8880 3523.4521 6023.8348 272.8880 PRESSURE: 132040 0 0 0 0 0 0 0 0 0 GPRESSURE: 132040 0 0 0 0 0 0 0 0 0 PRESSAVG: 132040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132040 CPU: 529.566, 0.0039767/step Wall: 529.566, 0.0039767/step, 0.000618597 hours remaining, 109.558594 MB of memory in use. ENERGY: 132040 610.8281 1717.7021 1956.1856 99.6840 -16.2209 -1042.2194 141.9899 0.0000 2515.9465 5983.8960 277.8933 3467.9495 6015.1027 274.0138 LDB: ============= START OF LOAD BALANCING ============== 532.119 LDB: ============== END OF LOAD BALANCING =============== 532.119 LDB: =============== DONE WITH MIGRATION ================ 532.119 PRESSURE: 132080 0 0 0 0 0 0 0 0 0 GPRESSURE: 132080 0 0 0 0 0 0 0 0 0 PRESSAVG: 132080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132080 CPU: 529.724, 0.00395525/step Wall: 529.724, 0.00395525/step, 0.000571314 hours remaining, 109.558594 MB of memory in use. ENERGY: 132080 626.1602 1772.0366 1978.7632 92.8978 -15.6617 -1114.4974 147.6718 0.0000 2499.1549 5986.5253 276.0386 3487.3704 6014.4020 274.1680 PRESSURE: 132120 0 0 0 0 0 0 0 0 0 GPRESSURE: 132120 0 0 0 0 0 0 0 0 0 PRESSAVG: 132120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132120 CPU: 529.883, 0.0039587/step Wall: 529.883, 0.0039587/step, 0.000527827 hours remaining, 109.558594 MB of memory in use. ENERGY: 132120 614.0006 1783.3648 1978.0258 98.9552 -14.7163 -1093.8332 149.3799 0.0000 2468.1255 5983.3023 272.6113 3515.1767 6014.7445 271.5581 PRESSURE: 132160 0 0 0 0 0 0 0 0 0 GPRESSURE: 132160 0 0 0 0 0 0 0 0 0 PRESSAVG: 132160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132160 CPU: 530.042, 0.0039782/step Wall: 530.042, 0.0039782/step, 0.000486224 hours remaining, 109.558594 MB of memory in use. ENERGY: 132160 610.5187 1798.7199 1967.1329 93.6328 -15.1318 -1094.7061 148.1553 0.0000 2458.5780 5966.8997 271.5568 3508.3217 5994.9326 272.0446 LDB: ============= START OF LOAD BALANCING ============== 532.516 LDB: ============== END OF LOAD BALANCING =============== 532.516 LDB: =============== DONE WITH MIGRATION ================ 532.516 PRESSURE: 132200 0 0 0 0 0 0 0 0 0 GPRESSURE: 132200 0 0 0 0 0 0 0 0 0 PRESSAVG: 132200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132200 CPU: 530.2, 0.00395957/step Wall: 530.2, 0.00395957/step, 0.000439952 hours remaining, 109.558594 MB of memory in use. ENERGY: 132200 629.1558 1761.1095 1984.0817 88.1881 -16.7816 -1054.2024 139.5983 0.0000 2460.0552 5991.2046 271.7199 3531.1494 6020.5505 272.8615 PRESSURE: 132240 0 0 0 0 0 0 0 0 0 GPRESSURE: 132240 0 0 0 0 0 0 0 0 0 PRESSAVG: 132240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132240 CPU: 530.358, 0.00395173/step Wall: 530.358, 0.00395173/step, 0.000395173 hours remaining, 109.558594 MB of memory in use. ENERGY: 132240 610.6031 1734.7021 2016.4488 98.8852 -16.2202 -1065.8067 141.1096 0.0000 2446.9988 5966.7206 270.2778 3519.7218 5998.3592 273.1709 PRESSURE: 132280 0 0 0 0 0 0 0 0 0 GPRESSURE: 132280 0 0 0 0 0 0 0 0 0 PRESSAVG: 132280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132280 CPU: 530.516, 0.00395525/step Wall: 530.516, 0.00395525/step, 0.000351578 hours remaining, 109.558594 MB of memory in use. ENERGY: 132280 638.0225 1745.7441 1999.4796 90.5335 -15.9273 -1056.9744 162.9795 0.0000 2419.6146 5983.4720 267.2532 3563.8575 6013.9340 272.3184 PRESSURE: 132320 0 0 0 0 0 0 0 0 0 GPRESSURE: 132320 0 0 0 0 0 0 0 0 0 PRESSAVG: 132320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132320 CPU: 530.675, 0.00395477/step Wall: 530.675, 0.00395477/step, 0.000307594 hours remaining, 109.558594 MB of memory in use. ENERGY: 132320 614.2802 1742.0238 1998.3954 99.2899 -16.1665 -1068.5154 155.3593 0.0000 2464.9631 5989.6299 272.2620 3524.6667 6020.8376 271.1085 PRESSURE: 132360 0 0 0 0 0 0 0 0 0 GPRESSURE: 132360 0 0 0 0 0 0 0 0 0 PRESSAVG: 132360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132360 CPU: 530.833, 0.0039535/step Wall: 530.833, 0.0039535/step, 0.000263567 hours remaining, 109.558594 MB of memory in use. ENERGY: 132360 601.6680 1764.9010 1981.9063 92.9177 -16.2408 -1093.6851 153.5265 0.0000 2491.5393 5976.5329 275.1975 3484.9936 6007.3160 271.1766 PRESSURE: 132400 0 0 0 0 0 0 0 0 0 GPRESSURE: 132400 0 0 0 0 0 0 0 0 0 PRESSAVG: 132400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132400 0 0 0 0 0 0 0 0 0 TIMING: 132400 CPU: 530.991, 0.00395355/step Wall: 530.991, 0.00395355/step, 0.000219642 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132400 611.8598 1780.6792 1993.2128 88.8865 -15.3466 -1046.3292 149.9858 0.0000 2425.2481 5988.1965 267.8754 3562.9484 6017.1156 272.4649 PRESSURE: 132440 0 0 0 0 0 0 0 0 0 GPRESSURE: 132440 0 0 0 0 0 0 0 0 0 PRESSAVG: 132440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132440 0 0 0 0 0 0 0 0 0 TIMING: 132440 CPU: 531.15, 0.00397467/step Wall: 531.15, 0.00397465/step, 0.000176651 hours remaining, 109.558594 MB of memory in use. ENERGY: 132440 646.6439 1723.6878 1993.6582 98.1749 -16.3502 -1045.8824 144.8207 0.0000 2454.8728 5999.6257 271.1475 3544.7529 6028.2818 273.3889 PRESSURE: 132480 0 0 0 0 0 0 0 0 0 GPRESSURE: 132480 0 0 0 0 0 0 0 0 0 PRESSAVG: 132480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132480 0 0 0 0 0 0 0 0 0 TIMING: 132480 CPU: 531.308, 0.0039546/step Wall: 531.308, 0.00395463/step, 0.000131821 hours remaining, 109.558594 MB of memory in use. ENERGY: 132480 650.4682 1748.6880 1986.6098 97.6775 -15.8017 -1089.3480 159.7612 0.0000 2456.6982 5994.7532 271.3492 3538.0550 6022.6365 273.4803 PRESSURE: 132520 0 0 0 0 0 0 0 0 0 GPRESSURE: 132520 0 0 0 0 0 0 0 0 0 PRESSAVG: 132520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132520 0 0 0 0 0 0 0 0 0 TIMING: 132520 CPU: 531.466, 0.00395347/step Wall: 531.466, 0.00395347/step, 8.7855e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 132520 630.6274 1763.5283 2019.6201 98.6496 -15.8616 -1102.3302 152.9919 0.0000 2457.6578 6004.8833 271.4551 3547.2255 6035.7500 273.7564 PRESSURE: 132560 0 0 0 0 0 0 0 0 0 GPRESSURE: 132560 0 0 0 0 0 0 0 0 0 PRESSAVG: 132560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132560 0 0 0 0 0 0 0 0 0 TIMING: 132560 CPU: 531.624, 0.00395613/step Wall: 531.624, 0.00395613/step, 4.3957e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 132560 628.7541 1748.9978 2006.8600 87.5110 -14.9833 -1051.5689 163.3830 0.0000 2426.9718 5995.9255 268.0658 3568.9537 6025.5522 271.3001 PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 PRESSAVG: 132600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132600 0 0 0 0 0 0 0 0 0 TIMING: 132600 CPU: 531.782, 0.0039477/step Wall: 531.782, 0.0039477/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 132600 615.0427 1745.5671 1967.6520 78.3327 -15.2498 -1070.0581 150.5259 0.0000 2536.4591 6008.2716 280.1590 3471.8126 6040.0245 272.8248 TCL: Setting parameter langevintemp to 280 TCL: Running for 600 steps PRESSURE: 132600 0 0 0 0 0 0 0 0 0 GPRESSURE: 132600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 132600 615.0427 1745.5671 1967.6520 78.3327 -15.2498 -1070.0581 150.5259 0.0000 2536.4235 6008.2360 280.1550 3471.8126 6039.2047 280.1550 PRESSURE: 132640 0 0 0 0 0 0 0 0 0 GPRESSURE: 132640 0 0 0 0 0 0 0 0 0 PRESSAVG: 132640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132640 CPU: 531.946, 0.00395167/step Wall: 531.946, 0.00395167/step, 0.000614705 hours remaining, 109.558594 MB of memory in use. ENERGY: 132640 608.5148 1735.3131 1986.1435 87.9640 -16.1383 -1045.7597 131.7394 0.0000 2506.8156 5994.5923 276.8848 3487.7767 6026.4640 273.9990 PRESSURE: 132680 0 0 0 0 0 0 0 0 0 GPRESSURE: 132680 0 0 0 0 0 0 0 0 0 PRESSAVG: 132680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132680 CPU: 532.105, 0.00397073/step Wall: 532.105, 0.00397073/step, 0.00057355 hours remaining, 109.558594 MB of memory in use. ENERGY: 132680 655.9909 1784.2021 1995.6337 101.3697 -16.1423 -1109.1406 149.2035 0.0000 2412.7911 5973.9083 266.4995 3561.1172 5998.1619 272.5613 PRESSURE: 132720 0 0 0 0 0 0 0 0 0 GPRESSURE: 132720 0 0 0 0 0 0 0 0 0 PRESSAVG: 132720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132720 CPU: 532.263, 0.00395402/step Wall: 532.263, 0.00395402/step, 0.000527203 hours remaining, 109.558594 MB of memory in use. ENERGY: 132720 609.6178 1754.2126 1977.0843 95.4592 -15.5691 -1069.6656 146.9802 0.0000 2484.1998 5982.3193 274.3868 3498.1195 6014.6427 273.8426 PRESSURE: 132760 0 0 0 0 0 0 0 0 0 GPRESSURE: 132760 0 0 0 0 0 0 0 0 0 PRESSAVG: 132760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132760 CPU: 532.421, 0.00395502/step Wall: 532.421, 0.00395502/step, 0.000483392 hours remaining, 109.558594 MB of memory in use. ENERGY: 132760 610.8001 1737.7342 2002.5169 96.1617 -15.2145 -1077.1294 151.3747 0.0000 2509.6481 6015.8918 277.1976 3506.2438 6046.3891 273.9709 PRESSURE: 132800 0 0 0 0 0 0 0 0 0 GPRESSURE: 132800 0 0 0 0 0 0 0 0 0 PRESSAVG: 132800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132800 CPU: 532.579, 0.00395685/step Wall: 532.579, 0.00395685/step, 0.00043965 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 132800 613.1666 1769.2434 2003.3004 94.8972 -15.2653 -1093.6280 152.5034 0.0000 2496.0958 6020.3135 275.7007 3524.2177 6052.0216 276.6856 PRESSURE: 132840 0 0 0 0 0 0 0 0 0 GPRESSURE: 132840 0 0 0 0 0 0 0 0 0 PRESSAVG: 132840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132840 CPU: 532.738, 0.0039536/step Wall: 532.738, 0.0039536/step, 0.00039536 hours remaining, 109.558594 MB of memory in use. ENERGY: 132840 624.0540 1756.7972 1988.2463 95.8254 -15.4486 -1073.5629 154.7009 0.0000 2477.9690 6008.5814 273.6986 3530.6124 6042.2606 273.6023 PRESSURE: 132880 0 0 0 0 0 0 0 0 0 GPRESSURE: 132880 0 0 0 0 0 0 0 0 0 PRESSAVG: 132880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132880 CPU: 532.896, 0.0039557/step Wall: 532.896, 0.0039557/step, 0.000351618 hours remaining, 109.558594 MB of memory in use. ENERGY: 132880 610.6219 1761.4199 1964.4191 96.0583 -16.5822 -1084.2311 156.7031 0.0000 2526.1297 6014.5387 279.0181 3488.4090 6043.5703 274.8962 PRESSURE: 132920 0 0 0 0 0 0 0 0 0 GPRESSURE: 132920 0 0 0 0 0 0 0 0 0 PRESSAVG: 132920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132920 CPU: 533.055, 0.00397372/step Wall: 533.055, 0.00397372/step, 0.000309067 hours remaining, 109.558594 MB of memory in use. ENERGY: 132920 617.2274 1776.4791 1966.5649 97.7829 -15.6617 -1071.5780 155.4580 0.0000 2513.0869 6039.3595 277.5775 3526.2725 6068.7146 275.3157 PRESSURE: 132960 0 0 0 0 0 0 0 0 0 GPRESSURE: 132960 0 0 0 0 0 0 0 0 0 PRESSAVG: 132960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 132960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 132960 CPU: 533.213, 0.0039562/step Wall: 533.213, 0.0039562/step, 0.000263747 hours remaining, 109.558594 MB of memory in use. ENERGY: 132960 629.4855 1790.1894 1975.1235 100.4925 -15.9615 -1064.5598 151.0359 0.0000 2465.9089 6031.7143 272.3665 3565.8053 6061.1257 275.9450 PRESSURE: 133000 0 0 0 0 0 0 0 0 0 GPRESSURE: 133000 0 0 0 0 0 0 0 0 0 PRESSAVG: 133000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133000 0 0 0 0 0 0 0 0 0 TIMING: 133000 CPU: 533.371, 0.00395563/step Wall: 533.371, 0.00395563/step, 0.000219757 hours remaining, 109.558594 MB of memory in use. ENERGY: 133000 623.4016 1757.6608 1979.6404 95.3539 -16.2782 -1057.3076 150.4520 0.0000 2514.6638 6047.5866 277.7516 3532.9228 6080.2731 275.6909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 133000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 133000 WRITING COORDINATES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 133000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 133040 0 0 0 0 0 0 0 0 0 GPRESSURE: 133040 0 0 0 0 0 0 0 0 0 PRESSAVG: 133040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133040 0 0 0 0 0 0 0 0 0 TIMING: 133040 CPU: 533.562, 0.00476367/step Wall: 533.562, 0.00476367/step, 0.000211719 hours remaining, 109.558594 MB of memory in use. ENERGY: 133040 635.0489 1754.4096 1994.0562 91.1312 -15.4436 -1081.1302 157.1086 0.0000 2532.5146 6067.6953 279.7233 3535.1807 6097.2180 276.4725 PRESSURE: 133080 0 0 0 0 0 0 0 0 0 GPRESSURE: 133080 0 0 0 0 0 0 0 0 0 PRESSAVG: 133080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133080 0 0 0 0 0 0 0 0 0 TIMING: 133080 CPU: 533.72, 0.00395167/step Wall: 533.72, 0.00395167/step, 0.000131722 hours remaining, 109.558594 MB of memory in use. ENERGY: 133080 607.3114 1798.0074 1990.7349 101.9074 -15.5627 -1070.1133 153.8746 0.0000 2493.0520 6059.2118 275.3645 3566.1598 6090.6175 277.1950 PRESSURE: 133120 0 0 0 0 0 0 0 0 0 GPRESSURE: 133120 0 0 0 0 0 0 0 0 0 PRESSAVG: 133120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133120 0 0 0 0 0 0 0 0 0 TIMING: 133120 CPU: 533.878, 0.00395145/step Wall: 533.878, 0.00395145/step, 8.781e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 133120 587.7192 1783.1436 1990.1647 90.8243 -16.5901 -1057.4376 154.6086 0.0000 2505.0096 6037.4423 276.6853 3532.4327 6067.4883 274.9615 PRESSURE: 133160 0 0 0 0 0 0 0 0 0 GPRESSURE: 133160 0 0 0 0 0 0 0 0 0 PRESSAVG: 133160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133160 0 0 0 0 0 0 0 0 0 TIMING: 133160 CPU: 534.037, 0.0039723/step Wall: 534.037, 0.0039723/step, 4.41367e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 133160 598.7837 1789.5461 1974.6096 94.5046 -15.2418 -1048.6877 146.9592 0.0000 2519.4377 6059.9114 278.2789 3540.4737 6090.7755 277.4882 PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 PRESSAVG: 133200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133200 0 0 0 0 0 0 0 0 0 TIMING: 133200 CPU: 534.195, 0.00394815/step Wall: 534.195, 0.00394812/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133200 592.0859 1781.6204 1981.7912 99.5795 -15.1907 -1028.1574 148.3758 0.0000 2490.7631 6050.8678 275.1117 3560.1047 6082.8668 277.2520 TCL: Setting parameter langevintemp to 281 TCL: Running for 600 steps PRESSURE: 133200 0 0 0 0 0 0 0 0 0 GPRESSURE: 133200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133200 592.0859 1781.6204 1981.7912 99.5795 -15.1907 -1028.1574 148.3758 0.0000 2490.7219 6050.8266 275.1072 3560.1047 6080.5130 275.1072 PRESSURE: 133240 0 0 0 0 0 0 0 0 0 GPRESSURE: 133240 0 0 0 0 0 0 0 0 0 PRESSAVG: 133240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133240 CPU: 534.358, 0.00395095/step Wall: 534.358, 0.00395095/step, 0.000614592 hours remaining, 109.558594 MB of memory in use. ENERGY: 133240 574.0718 1777.3344 2015.6712 80.5401 -15.6866 -1091.6067 148.2284 0.0000 2546.5009 6035.0535 281.2681 3488.5526 6066.8183 276.3343 PRESSURE: 133280 0 0 0 0 0 0 0 0 0 GPRESSURE: 133280 0 0 0 0 0 0 0 0 0 PRESSAVG: 133280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133280 CPU: 534.517, 0.00395787/step Wall: 534.517, 0.00395787/step, 0.000571693 hours remaining, 109.558594 MB of memory in use. ENERGY: 133280 627.0794 1786.8959 1991.7087 91.2477 -15.8084 -1081.6695 156.8406 0.0000 2474.9096 6031.2041 273.3607 3556.2945 6062.6053 274.6266 PRESSURE: 133320 0 0 0 0 0 0 0 0 0 GPRESSURE: 133320 0 0 0 0 0 0 0 0 0 PRESSAVG: 133320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133320 CPU: 534.675, 0.00395208/step Wall: 534.675, 0.00395208/step, 0.000526944 hours remaining, 109.558594 MB of memory in use. ENERGY: 133320 602.0098 1786.1052 1986.5066 100.5070 -14.3874 -1088.0837 153.2633 0.0000 2500.2982 6026.2190 276.1649 3525.9207 6056.3534 275.3641 PRESSURE: 133360 0 0 0 0 0 0 0 0 0 GPRESSURE: 133360 0 0 0 0 0 0 0 0 0 PRESSAVG: 133360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133360 CPU: 534.833, 0.0039517/step Wall: 534.833, 0.0039517/step, 0.000482985 hours remaining, 109.558594 MB of memory in use. ENERGY: 133360 609.6555 1779.0943 1990.8249 93.0968 -14.8315 -1063.8839 150.4921 0.0000 2495.3550 6039.8031 275.6189 3544.4481 6070.4783 275.6726 PRESSURE: 133400 0 0 0 0 0 0 0 0 0 GPRESSURE: 133400 0 0 0 0 0 0 0 0 0 PRESSAVG: 133400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133400 CPU: 534.991, 0.0039519/step Wall: 534.991, 0.0039519/step, 0.0004391 hours remaining, 109.558594 MB of memory in use. ENERGY: 133400 613.1701 1766.2282 2002.0998 88.8790 -14.3520 -1058.5455 152.1317 0.0000 2463.8259 6013.4372 272.1364 3549.6114 6045.4667 273.4122 PRESSURE: 133440 0 0 0 0 0 0 0 0 0 GPRESSURE: 133440 0 0 0 0 0 0 0 0 0 PRESSAVG: 133440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133440 CPU: 535.15, 0.0039735/step Wall: 535.15, 0.0039735/step, 0.00039735 hours remaining, 109.558594 MB of memory in use. ENERGY: 133440 600.4418 1773.8422 2003.3239 90.8289 -14.8835 -1044.1764 146.9653 0.0000 2475.5633 6031.9054 273.4329 3556.3422 6063.2910 274.9165 PRESSURE: 133480 0 0 0 0 0 0 0 0 0 GPRESSURE: 133480 0 0 0 0 0 0 0 0 0 PRESSAVG: 133480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133480 CPU: 535.308, 0.00395088/step Wall: 535.308, 0.00395088/step, 0.000351189 hours remaining, 109.558594 MB of memory in use. ENERGY: 133480 602.2447 1763.5803 1991.9073 93.7943 -15.3252 -1086.1876 146.1319 0.0000 2524.5036 6020.6494 278.8385 3496.1458 6054.5206 277.4785 PRESSURE: 133520 0 0 0 0 0 0 0 0 0 GPRESSURE: 133520 0 0 0 0 0 0 0 0 0 PRESSAVG: 133520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133520 CPU: 535.466, 0.00395443/step Wall: 535.466, 0.00395443/step, 0.000307567 hours remaining, 109.558594 MB of memory in use. ENERGY: 133520 599.1327 1777.2300 1970.1570 97.5793 -14.2050 -1089.1984 155.3610 0.0000 2534.9019 6030.9585 279.9870 3496.0566 6062.5186 275.8113 PRESSURE: 133560 0 0 0 0 0 0 0 0 0 GPRESSURE: 133560 0 0 0 0 0 0 0 0 0 PRESSAVG: 133560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133560 CPU: 535.626, 0.00400022/step Wall: 535.626, 0.00400022/step, 0.000266682 hours remaining, 109.558594 MB of memory in use. ENERGY: 133560 625.4075 1814.8352 1968.3226 88.2839 -15.7154 -1040.9917 145.8607 0.0000 2463.4386 6049.4415 272.0937 3586.0029 6077.5027 275.2360 PRESSURE: 133600 0 0 0 0 0 0 0 0 0 GPRESSURE: 133600 0 0 0 0 0 0 0 0 0 PRESSAVG: 133600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133600 0 0 0 0 0 0 0 0 0 TIMING: 133600 CPU: 535.784, 0.0039544/step Wall: 535.784, 0.0039544/step, 0.000219689 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 133600 628.9017 1774.0009 1982.8519 107.5166 -16.7038 -1081.4411 144.5115 0.0000 2511.4185 6051.0562 277.3932 3539.6377 6082.4276 275.6891 PRESSURE: 133640 0 0 0 0 0 0 0 0 0 GPRESSURE: 133640 0 0 0 0 0 0 0 0 0 PRESSAVG: 133640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133640 0 0 0 0 0 0 0 0 0 TIMING: 133640 CPU: 535.942, 0.00395265/step Wall: 535.942, 0.00395265/step, 0.000175673 hours remaining, 109.558594 MB of memory in use. ENERGY: 133640 639.5941 1779.9017 2009.5646 89.6472 -16.3309 -1088.0170 146.7642 0.0000 2496.4306 6057.5544 275.7377 3561.1238 6090.5873 277.3081 PRESSURE: 133680 0 0 0 0 0 0 0 0 0 GPRESSURE: 133680 0 0 0 0 0 0 0 0 0 PRESSAVG: 133680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133680 0 0 0 0 0 0 0 0 0 TIMING: 133680 CPU: 536.103, 0.0040064/step Wall: 536.103, 0.0040064/step, 0.000133547 hours remaining, 109.558594 MB of memory in use. ENERGY: 133680 625.8443 1787.9243 1981.6804 95.9001 -16.2839 -1078.2479 152.3689 0.0000 2518.9264 6068.1127 278.2224 3549.1863 6098.1242 278.1617 PRESSURE: 133720 0 0 0 0 0 0 0 0 0 GPRESSURE: 133720 0 0 0 0 0 0 0 0 0 PRESSAVG: 133720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133720 0 0 0 0 0 0 0 0 0 TIMING: 133720 CPU: 536.261, 0.00395387/step Wall: 536.261, 0.00395387/step, 8.78639e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 133720 612.1491 1741.4886 1992.3277 101.9014 -16.3588 -1072.2858 151.9993 0.0000 2576.1468 6087.3685 284.5426 3511.2216 6120.2230 278.3095 PRESSURE: 133760 0 0 0 0 0 0 0 0 0 GPRESSURE: 133760 0 0 0 0 0 0 0 0 0 PRESSAVG: 133760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133760 0 0 0 0 0 0 0 0 0 TIMING: 133760 CPU: 536.419, 0.00395388/step Wall: 536.419, 0.00395388/step, 4.3932e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 133760 613.2278 1772.4839 2008.8223 106.5378 -15.0257 -1098.4641 157.6792 0.0000 2545.5365 6090.7978 281.1616 3545.2613 6124.0576 278.0815 PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 PRESSAVG: 133800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133800 0 0 0 0 0 0 0 0 0 TIMING: 133800 CPU: 536.577, 0.0039522/step Wall: 536.577, 0.0039522/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 133800 657.6367 1752.7799 1993.2032 92.1581 -15.6891 -1062.1526 153.4041 0.0000 2524.8653 6096.2056 278.8784 3571.3403 6126.7722 277.7566 TCL: Setting parameter langevintemp to 282 TCL: Running for 600 steps PRESSURE: 133800 0 0 0 0 0 0 0 0 0 GPRESSURE: 133800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 133800 657.6367 1752.7799 1993.2032 92.1581 -15.6891 -1062.1526 153.4041 0.0000 2524.8267 6096.1670 278.8741 3571.3403 6126.8566 278.8741 PRESSURE: 133840 0 0 0 0 0 0 0 0 0 GPRESSURE: 133840 0 0 0 0 0 0 0 0 0 PRESSAVG: 133840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133840 CPU: 536.741, 0.00395063/step Wall: 536.741, 0.00395063/step, 0.000614542 hours remaining, 109.558594 MB of memory in use. ENERGY: 133840 649.6238 1752.0228 1992.9441 93.6515 -16.6785 -1054.4779 140.3111 0.0000 2528.7996 6086.1965 279.3130 3557.3969 6116.8150 277.2756 PRESSURE: 133880 0 0 0 0 0 0 0 0 0 GPRESSURE: 133880 0 0 0 0 0 0 0 0 0 PRESSAVG: 133880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133880 CPU: 536.899, 0.00395585/step Wall: 536.899, 0.00395585/step, 0.0005714 hours remaining, 109.558594 MB of memory in use. ENERGY: 133880 624.1849 1816.1422 2002.6163 97.1743 -16.4935 -1095.6877 151.2863 0.0000 2483.1058 6062.3286 274.2660 3579.2227 6092.9555 277.1257 PRESSURE: 133920 0 0 0 0 0 0 0 0 0 GPRESSURE: 133920 0 0 0 0 0 0 0 0 0 PRESSAVG: 133920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133920 CPU: 537.058, 0.0039702/step Wall: 537.058, 0.0039702/step, 0.00052936 hours remaining, 109.558594 MB of memory in use. ENERGY: 133920 630.7698 1790.6145 1987.4197 91.6256 -16.1798 -1081.1186 137.8842 0.0000 2533.4177 6074.4332 279.8230 3541.0155 6105.9795 275.8699 PRESSURE: 133960 0 0 0 0 0 0 0 0 0 GPRESSURE: 133960 0 0 0 0 0 0 0 0 0 PRESSAVG: 133960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 133960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 133960 CPU: 537.216, 0.00395293/step Wall: 537.216, 0.00395293/step, 0.000483135 hours remaining, 109.558594 MB of memory in use. ENERGY: 133960 600.5536 1789.4095 1985.7769 101.5632 -15.5445 -1037.5699 143.4114 0.0000 2525.8736 6093.4738 278.9898 3567.6002 6123.9100 278.3898 PRESSURE: 134000 0 0 0 0 0 0 0 0 0 GPRESSURE: 134000 0 0 0 0 0 0 0 0 0 PRESSAVG: 134000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134000 CPU: 537.374, 0.0039576/step Wall: 537.374, 0.0039576/step, 0.000439733 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134000 618.7320 1738.5316 2006.7509 95.7981 -15.3083 -1067.6418 151.1043 0.0000 2565.3845 6093.3513 283.3539 3527.9668 6129.2828 279.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 134000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 134000 WRITING COORDINATES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 134000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 134040 0 0 0 0 0 0 0 0 0 GPRESSURE: 134040 0 0 0 0 0 0 0 0 0 PRESSAVG: 134040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134040 CPU: 537.573, 0.00497972/step Wall: 537.573, 0.00497972/step, 0.000497972 hours remaining, 109.558594 MB of memory in use. ENERGY: 134040 593.6486 1798.9421 2006.2552 95.1008 -14.6451 -1050.0628 162.0081 0.0000 2515.4077 6106.6546 277.8338 3591.2470 6139.5556 278.8088 PRESSURE: 134080 0 0 0 0 0 0 0 0 0 GPRESSURE: 134080 0 0 0 0 0 0 0 0 0 PRESSAVG: 134080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134080 CPU: 537.732, 0.00395285/step Wall: 537.732, 0.00395285/step, 0.000351364 hours remaining, 109.558594 MB of memory in use. ENERGY: 134080 637.9792 1796.6823 2006.4504 93.7681 -15.6756 -1074.5293 156.4139 0.0000 2494.9965 6096.0856 275.5793 3601.0890 6127.4213 277.7969 PRESSURE: 134120 0 0 0 0 0 0 0 0 0 GPRESSURE: 134120 0 0 0 0 0 0 0 0 0 PRESSAVG: 134120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134120 CPU: 537.89, 0.00395347/step Wall: 537.89, 0.00395347/step, 0.000307492 hours remaining, 109.558594 MB of memory in use. ENERGY: 134120 607.7339 1793.4181 2019.6932 98.8228 -16.2554 -1020.0618 145.4068 0.0000 2468.7976 6097.5552 272.6856 3628.7576 6129.2457 279.2710 PRESSURE: 134160 0 0 0 0 0 0 0 0 0 GPRESSURE: 134160 0 0 0 0 0 0 0 0 0 PRESSAVG: 134160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134160 CPU: 538.049, 0.00396993/step Wall: 538.049, 0.00396993/step, 0.000264662 hours remaining, 109.558594 MB of memory in use. ENERGY: 134160 626.7520 1824.5153 1994.0670 92.9902 -15.7275 -1096.8217 154.4608 0.0000 2524.1015 6104.3377 278.7940 3580.2362 6133.2439 278.2015 PRESSURE: 134200 0 0 0 0 0 0 0 0 0 GPRESSURE: 134200 0 0 0 0 0 0 0 0 0 PRESSAVG: 134200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134200 0 0 0 0 0 0 0 0 0 TIMING: 134200 CPU: 538.207, 0.0039499/step Wall: 538.207, 0.0039499/step, 0.000219439 hours remaining, 109.558594 MB of memory in use. ENERGY: 134200 588.6532 1783.8259 1999.5384 96.1312 -15.4003 -1049.2640 163.8634 0.0000 2524.9244 6092.2723 278.8849 3567.3479 6122.8867 278.4966 PRESSURE: 134240 0 0 0 0 0 0 0 0 0 GPRESSURE: 134240 0 0 0 0 0 0 0 0 0 PRESSAVG: 134240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134240 0 0 0 0 0 0 0 0 0 TIMING: 134240 CPU: 538.365, 0.00395482/step Wall: 538.365, 0.00395482/step, 0.00017577 hours remaining, 109.558594 MB of memory in use. ENERGY: 134240 638.5663 1794.9807 1989.2279 96.6801 -15.9842 -1097.0329 167.4634 0.0000 2545.5533 6119.4547 281.1635 3573.9014 6150.3187 279.3331 PRESSURE: 134280 0 0 0 0 0 0 0 0 0 GPRESSURE: 134280 0 0 0 0 0 0 0 0 0 PRESSAVG: 134280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134280 0 0 0 0 0 0 0 0 0 TIMING: 134280 CPU: 538.523, 0.0039588/step Wall: 538.523, 0.0039588/step, 0.00013196 hours remaining, 109.558594 MB of memory in use. ENERGY: 134280 622.5230 1819.0821 1995.2430 101.4812 -16.4489 -1088.5662 158.6326 0.0000 2527.1345 6119.0812 279.1290 3591.9467 6148.0473 279.4554 PRESSURE: 134320 0 0 0 0 0 0 0 0 0 GPRESSURE: 134320 0 0 0 0 0 0 0 0 0 PRESSAVG: 134320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134320 0 0 0 0 0 0 0 0 0 TIMING: 134320 CPU: 538.681, 0.0039546/step Wall: 538.681, 0.0039546/step, 8.78799e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 134320 602.9750 1828.1657 2011.9928 96.6117 -15.8921 -1062.0785 156.6620 0.0000 2471.9108 6090.3474 273.0294 3618.4366 6121.0436 278.8744 PRESSURE: 134360 0 0 0 0 0 0 0 0 0 GPRESSURE: 134360 0 0 0 0 0 0 0 0 0 PRESSAVG: 134360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134360 0 0 0 0 0 0 0 0 0 TIMING: 134360 CPU: 538.84, 0.00395808/step Wall: 538.84, 0.00395808/step, 4.39786e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 134360 597.8162 1800.6709 2022.3446 94.5500 -15.4204 -1072.2285 148.9158 0.0000 2528.4014 6105.0499 279.2690 3576.6485 6133.8939 276.7652 PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 PRESSAVG: 134400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134400 0 0 0 0 0 0 0 0 0 TIMING: 134400 CPU: 538.998, 0.00394922/step Wall: 538.998, 0.00394922/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134400 627.6247 1788.5555 2012.4622 95.8968 -15.5102 -1060.6965 149.4321 0.0000 2514.0598 6111.8245 277.6849 3597.7647 6140.7195 281.3705 TCL: Setting parameter langevintemp to 283 TCL: Running for 600 steps PRESSURE: 134400 0 0 0 0 0 0 0 0 0 GPRESSURE: 134400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134400 627.6247 1788.5555 2012.4622 95.8968 -15.5102 -1060.6965 149.4321 0.0000 2514.0228 6111.7876 277.6808 3597.7647 6141.3363 277.6808 PRESSURE: 134440 0 0 0 0 0 0 0 0 0 GPRESSURE: 134440 0 0 0 0 0 0 0 0 0 PRESSAVG: 134440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134440 CPU: 539.162, 0.00396852/step Wall: 539.162, 0.00396852/step, 0.000617326 hours remaining, 109.558594 MB of memory in use. ENERGY: 134440 614.7845 1783.2941 2022.3596 103.1930 -15.7727 -1082.4112 154.2461 0.0000 2530.4641 6110.1575 279.4968 3579.6934 6143.3002 279.1378 PRESSURE: 134480 0 0 0 0 0 0 0 0 0 GPRESSURE: 134480 0 0 0 0 0 0 0 0 0 PRESSAVG: 134480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134480 CPU: 539.32, 0.00395625/step Wall: 539.32, 0.00395625/step, 0.000571459 hours remaining, 109.558594 MB of memory in use. ENERGY: 134480 622.0018 1778.1209 2009.2633 94.6591 -15.6796 -1052.3082 159.1697 0.0000 2531.4428 6126.6698 279.6049 3595.2270 6156.7445 279.5097 PRESSURE: 134520 0 0 0 0 0 0 0 0 0 GPRESSURE: 134520 0 0 0 0 0 0 0 0 0 PRESSAVG: 134520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134520 CPU: 539.478, 0.0039516/step Wall: 539.478, 0.0039516/step, 0.00052688 hours remaining, 109.558594 MB of memory in use. ENERGY: 134520 596.4326 1839.4825 2009.2839 108.0682 -15.9219 -1084.1600 153.8279 0.0000 2505.3985 6112.4117 276.7282 3607.0132 6144.8687 278.0173 PRESSURE: 134560 0 0 0 0 0 0 0 0 0 GPRESSURE: 134560 0 0 0 0 0 0 0 0 0 PRESSAVG: 134560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134560 CPU: 539.636, 0.00395347/step Wall: 539.636, 0.00395347/step, 0.000483202 hours remaining, 109.558594 MB of memory in use. ENERGY: 134560 653.5579 1786.8662 2020.6766 104.5647 -16.0281 -1088.4813 147.0573 0.0000 2524.3293 6132.5427 278.8192 3608.2134 6165.2626 280.2980 PRESSURE: 134600 0 0 0 0 0 0 0 0 0 GPRESSURE: 134600 0 0 0 0 0 0 0 0 0 PRESSAVG: 134600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134600 CPU: 539.794, 0.00394955/step Wall: 539.794, 0.00394955/step, 0.000438839 hours remaining, 109.558594 MB of memory in use. ENERGY: 134600 596.1872 1830.6666 2034.4066 106.5885 -15.6312 -1079.0663 148.4480 0.0000 2499.0099 6120.6094 276.0226 3621.5996 6150.3901 280.2128 PRESSURE: 134640 0 0 0 0 0 0 0 0 0 GPRESSURE: 134640 0 0 0 0 0 0 0 0 0 PRESSAVG: 134640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134640 CPU: 539.953, 0.00395607/step Wall: 539.953, 0.00395607/step, 0.000395607 hours remaining, 109.558594 MB of memory in use. ENERGY: 134640 619.5047 1779.2689 2008.2313 98.3982 -15.3693 -1066.8859 155.3947 0.0000 2529.1121 6107.6549 279.3475 3578.5427 6140.6989 278.6418 PRESSURE: 134680 0 0 0 0 0 0 0 0 0 GPRESSURE: 134680 0 0 0 0 0 0 0 0 0 PRESSAVG: 134680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134680 CPU: 540.111, 0.00396993/step Wall: 540.111, 0.00396993/step, 0.000352882 hours remaining, 109.558594 MB of memory in use. ENERGY: 134680 609.9476 1780.2858 2012.9567 100.5005 -16.0212 -1062.7408 149.8922 0.0000 2528.1054 6102.9263 279.2363 3574.8208 6136.2126 280.7375 PRESSURE: 134720 0 0 0 0 0 0 0 0 0 GPRESSURE: 134720 0 0 0 0 0 0 0 0 0 PRESSAVG: 134720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134720 CPU: 540.27, 0.00395395/step Wall: 540.27, 0.00395395/step, 0.000307529 hours remaining, 109.558594 MB of memory in use. ENERGY: 134720 593.0768 1773.5202 2020.3179 117.2663 -16.0607 -1087.2345 152.4866 0.0000 2538.4666 6091.8391 280.3807 3553.3726 6122.6172 277.9857 PRESSURE: 134760 0 0 0 0 0 0 0 0 0 GPRESSURE: 134760 0 0 0 0 0 0 0 0 0 PRESSAVG: 134760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 134760 CPU: 540.428, 0.00395365/step Wall: 540.428, 0.00395365/step, 0.000263577 hours remaining, 109.558594 MB of memory in use. ENERGY: 134760 612.1101 1806.8662 2018.7731 104.0796 -16.2069 -1066.3856 140.5507 0.0000 2485.4038 6085.1910 274.5198 3599.7873 6113.4670 276.5236 PRESSURE: 134800 0 0 0 0 0 0 0 0 0 GPRESSURE: 134800 0 0 0 0 0 0 0 0 0 PRESSAVG: 134800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134800 0 0 0 0 0 0 0 0 0 TIMING: 134800 CPU: 540.586, 0.0039556/step Wall: 540.586, 0.0039556/step, 0.000219755 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 134800 597.7455 1814.5113 2032.1336 102.9598 -16.1379 -1084.6131 141.2687 0.0000 2505.2769 6093.1448 276.7148 3587.8680 6121.4848 279.6767 PRESSURE: 134840 0 0 0 0 0 0 0 0 0 GPRESSURE: 134840 0 0 0 0 0 0 0 0 0 PRESSAVG: 134840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134840 0 0 0 0 0 0 0 0 0 TIMING: 134840 CPU: 540.744, 0.0039508/step Wall: 540.744, 0.0039508/step, 0.000175591 hours remaining, 109.558594 MB of memory in use. ENERGY: 134840 592.1822 1795.6099 2022.4956 90.4222 -16.1517 -1105.3093 148.2414 0.0000 2547.1634 6074.6537 281.3413 3527.4903 6109.8344 278.4955 PRESSURE: 134880 0 0 0 0 0 0 0 0 0 GPRESSURE: 134880 0 0 0 0 0 0 0 0 0 PRESSAVG: 134880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134880 0 0 0 0 0 0 0 0 0 TIMING: 134880 CPU: 540.902, 0.003952/step Wall: 540.902, 0.003952/step, 0.000131733 hours remaining, 109.558594 MB of memory in use. ENERGY: 134880 607.1084 1784.8829 2013.1345 101.1026 -16.0732 -1081.3990 159.6054 0.0000 2509.7508 6078.1124 277.2090 3568.3616 6109.5979 277.3410 PRESSURE: 134920 0 0 0 0 0 0 0 0 0 GPRESSURE: 134920 0 0 0 0 0 0 0 0 0 PRESSAVG: 134920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134920 0 0 0 0 0 0 0 0 0 TIMING: 134920 CPU: 541.061, 0.00397093/step Wall: 541.061, 0.00397093/step, 8.82428e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 134920 616.3155 1774.0016 1984.9524 103.4147 -15.8380 -1062.1604 144.1417 0.0000 2528.8838 6073.7114 279.3223 3544.8276 6107.3766 277.5501 PRESSURE: 134960 0 0 0 0 0 0 0 0 0 GPRESSURE: 134960 0 0 0 0 0 0 0 0 0 PRESSAVG: 134960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 134960 0 0 0 0 0 0 0 0 0 TIMING: 134960 CPU: 541.219, 0.00395075/step Wall: 541.219, 0.00395075/step, 4.38972e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 134960 608.0876 1766.9521 2017.1476 99.6742 -15.5200 -1077.8643 136.7648 0.0000 2531.2805 6066.5226 279.5870 3535.2421 6098.7942 278.0144 PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 PRESSAVG: 135000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135000 0 0 0 0 0 0 0 0 0 TIMING: 135000 CPU: 541.377, 0.00395395/step Wall: 541.377, 0.00395395/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 135000 577.8388 1773.2662 1990.2763 101.3505 -15.5318 -1048.1412 139.3243 0.0000 2543.8681 6062.2514 280.9773 3518.3833 6093.7515 276.7001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 284 TCL: Running for 600 steps PRESSURE: 135000 0 0 0 0 0 0 0 0 0 GPRESSURE: 135000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 135000 577.8388 1773.2662 1990.2763 101.3505 -15.5318 -1048.1412 139.3243 0.0000 2543.8259 6062.2092 280.9727 3518.3833 6094.4417 280.9727 PRESSURE: 135040 0 0 0 0 0 0 0 0 0 GPRESSURE: 135040 0 0 0 0 0 0 0 0 0 PRESSAVG: 135040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135040 CPU: 541.578, 0.00395885/step Wall: 541.578, 0.00395885/step, 0.000615821 hours remaining, 109.558594 MB of memory in use. ENERGY: 135040 601.3126 1778.6007 1993.5830 105.9558 -15.1490 -1086.7462 159.5134 0.0000 2547.0308 6084.1011 281.3266 3537.0703 6113.9737 278.0520 PRESSURE: 135080 0 0 0 0 0 0 0 0 0 GPRESSURE: 135080 0 0 0 0 0 0 0 0 0 PRESSAVG: 135080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135080 CPU: 541.736, 0.0039556/step Wall: 541.736, 0.0039556/step, 0.000571365 hours remaining, 109.558594 MB of memory in use. ENERGY: 135080 595.1840 1756.1407 1997.8698 109.4191 -15.4153 -1078.3148 157.8650 0.0000 2547.9222 6070.6705 281.4251 3522.7483 6102.7231 277.3497 PRESSURE: 135120 0 0 0 0 0 0 0 0 0 GPRESSURE: 135120 0 0 0 0 0 0 0 0 0 PRESSAVG: 135120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135120 CPU: 541.894, 0.00395563/step Wall: 541.894, 0.00395563/step, 0.000527417 hours remaining, 109.558594 MB of memory in use. ENERGY: 135120 611.7594 1761.0513 2006.2064 96.9659 -15.6683 -1053.1731 156.1110 0.0000 2481.4559 6044.7084 274.0837 3563.2526 6075.2256 276.4464 PRESSURE: 135160 0 0 0 0 0 0 0 0 0 GPRESSURE: 135160 0 0 0 0 0 0 0 0 0 PRESSAVG: 135160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135160 CPU: 542.053, 0.00397082/step Wall: 542.053, 0.00397082/step, 0.000485322 hours remaining, 109.558594 MB of memory in use. ENERGY: 135160 591.4386 1783.8748 2000.0998 92.2724 -15.5314 -1060.2987 154.9061 0.0000 2471.5551 6018.3167 272.9902 3546.7616 6049.8704 273.5275 PRESSURE: 135200 0 0 0 0 0 0 0 0 0 GPRESSURE: 135200 0 0 0 0 0 0 0 0 0 PRESSAVG: 135200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135200 CPU: 542.211, 0.00395378/step Wall: 542.211, 0.00395378/step, 0.000439309 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135200 623.9925 1781.6050 1986.8558 101.4803 -15.6560 -1087.3545 147.3097 0.0000 2477.3608 6015.5935 273.6314 3538.2328 6048.6077 273.5446 PRESSURE: 135240 0 0 0 0 0 0 0 0 0 GPRESSURE: 135240 0 0 0 0 0 0 0 0 0 PRESSAVG: 135240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135240 CPU: 542.369, 0.00395193/step Wall: 542.369, 0.00395193/step, 0.000395193 hours remaining, 109.558594 MB of memory in use. ENERGY: 135240 607.5279 1796.5098 2002.1587 119.2465 -15.5426 -1082.1947 154.0221 0.0000 2443.2656 6024.9932 269.8655 3581.7276 6054.4745 274.4718 PRESSURE: 135280 0 0 0 0 0 0 0 0 0 GPRESSURE: 135280 0 0 0 0 0 0 0 0 0 PRESSAVG: 135280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135280 CPU: 542.527, 0.00395555/step Wall: 542.527, 0.00395555/step, 0.000351604 hours remaining, 109.558594 MB of memory in use. ENERGY: 135280 625.1551 1730.3203 1996.3047 94.2346 -15.6946 -1062.9443 159.0009 0.0000 2509.7028 6036.0797 277.2037 3526.3769 6064.2168 274.3957 PRESSURE: 135320 0 0 0 0 0 0 0 0 0 GPRESSURE: 135320 0 0 0 0 0 0 0 0 0 PRESSAVG: 135320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135320 CPU: 542.686, 0.00395483/step Wall: 542.686, 0.00395483/step, 0.000307598 hours remaining, 109.558594 MB of memory in use. ENERGY: 135320 599.1740 1762.6608 2003.4722 103.7952 -15.3374 -1084.8564 152.7668 0.0000 2531.3817 6053.0569 279.5982 3521.6752 6081.6295 275.9640 PRESSURE: 135360 0 0 0 0 0 0 0 0 0 GPRESSURE: 135360 0 0 0 0 0 0 0 0 0 PRESSAVG: 135360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135360 CPU: 542.844, 0.00395635/step Wall: 542.844, 0.00395635/step, 0.000263757 hours remaining, 109.558594 MB of memory in use. ENERGY: 135360 622.3515 1811.6511 2000.0664 98.1845 -15.0210 -1083.9542 153.3066 0.0000 2452.0374 6038.6224 270.8344 3586.5849 6065.3431 274.7824 PRESSURE: 135400 0 0 0 0 0 0 0 0 0 GPRESSURE: 135400 0 0 0 0 0 0 0 0 0 PRESSAVG: 135400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135400 0 0 0 0 0 0 0 0 0 TIMING: 135400 CPU: 543.002, 0.00395532/step Wall: 543.002, 0.00395532/step, 0.00021974 hours remaining, 109.558594 MB of memory in use. ENERGY: 135400 613.5845 1724.2660 2004.6554 113.5308 -14.4987 -1051.9578 147.9691 0.0000 2512.4957 6050.0451 277.5122 3537.5494 6079.3006 277.0418 PRESSURE: 135440 0 0 0 0 0 0 0 0 0 GPRESSURE: 135440 0 0 0 0 0 0 0 0 0 PRESSAVG: 135440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135440 0 0 0 0 0 0 0 0 0 TIMING: 135440 CPU: 543.161, 0.0039675/step Wall: 543.161, 0.0039675/step, 0.000176333 hours remaining, 109.558594 MB of memory in use. ENERGY: 135440 614.9475 1806.5853 1998.1223 98.3697 -15.0606 -1088.0960 151.3424 0.0000 2488.1213 6054.3318 274.8199 3566.2105 6080.8558 276.6945 PRESSURE: 135480 0 0 0 0 0 0 0 0 0 GPRESSURE: 135480 0 0 0 0 0 0 0 0 0 PRESSAVG: 135480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135480 0 0 0 0 0 0 0 0 0 TIMING: 135480 CPU: 543.319, 0.00395623/step Wall: 543.319, 0.00395623/step, 0.000131874 hours remaining, 109.558594 MB of memory in use. ENERGY: 135480 608.0285 1771.8506 1985.0140 91.7623 -15.3004 -1067.2630 163.1711 0.0000 2528.9216 6066.1847 279.3264 3537.2631 6100.2168 277.5446 PRESSURE: 135520 0 0 0 0 0 0 0 0 0 GPRESSURE: 135520 0 0 0 0 0 0 0 0 0 PRESSAVG: 135520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135520 0 0 0 0 0 0 0 0 0 TIMING: 135520 CPU: 543.477, 0.0039529/step Wall: 543.477, 0.0039529/step, 8.78421e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 135520 614.8159 1790.2203 1997.7588 94.1355 -16.1571 -1090.9853 167.7186 0.0000 2520.0181 6077.5248 278.3430 3557.5067 6112.6047 275.6583 PRESSURE: 135560 0 0 0 0 0 0 0 0 0 GPRESSURE: 135560 0 0 0 0 0 0 0 0 0 PRESSAVG: 135560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135560 0 0 0 0 0 0 0 0 0 TIMING: 135560 CPU: 543.635, 0.00395983/step Wall: 543.635, 0.00395983/step, 4.39981e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 135560 603.9958 1773.4331 1998.8870 93.5235 -14.8373 -1048.6436 162.1197 0.0000 2534.5497 6103.0279 279.9481 3568.4782 6132.5219 278.7580 PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 PRESSAVG: 135600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135600 0 0 0 0 0 0 0 0 0 TIMING: 135600 CPU: 543.794, 0.00395295/step Wall: 543.794, 0.00395295/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135600 599.5482 1834.2871 2026.4081 102.1252 -15.6722 -1115.8790 168.2196 0.0000 2507.1822 6106.2191 276.9253 3599.0369 6138.4673 279.2397 TCL: Setting parameter langevintemp to 285 TCL: Running for 600 steps PRESSURE: 135600 0 0 0 0 0 0 0 0 0 GPRESSURE: 135600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 135600 599.5482 1834.2871 2026.4081 102.1252 -15.6722 -1115.8790 168.2196 0.0000 2507.1439 6106.1808 276.9210 3599.0369 6138.0914 276.9210 PRESSURE: 135640 0 0 0 0 0 0 0 0 0 GPRESSURE: 135640 0 0 0 0 0 0 0 0 0 PRESSAVG: 135640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135640 CPU: 543.957, 0.00395288/step Wall: 543.957, 0.00395288/step, 0.000614892 hours remaining, 109.558594 MB of memory in use. ENERGY: 135640 617.0178 1755.6889 2005.8932 89.4085 -15.4382 -1077.5929 161.0113 0.0000 2577.8594 6113.8480 284.7318 3535.9886 6145.4334 278.2524 PRESSURE: 135680 0 0 0 0 0 0 0 0 0 GPRESSURE: 135680 0 0 0 0 0 0 0 0 0 PRESSAVG: 135680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135680 CPU: 544.116, 0.0039682/step Wall: 544.116, 0.0039682/step, 0.000573184 hours remaining, 109.558594 MB of memory in use. ENERGY: 135680 637.5157 1826.6309 2017.3840 101.5622 -15.8557 -1082.0716 152.1497 0.0000 2467.1988 6104.5140 272.5090 3637.3151 6132.7585 279.2831 PRESSURE: 135720 0 0 0 0 0 0 0 0 0 GPRESSURE: 135720 0 0 0 0 0 0 0 0 0 PRESSAVG: 135720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135720 CPU: 544.274, 0.0039566/step Wall: 544.274, 0.0039566/step, 0.000527547 hours remaining, 109.558594 MB of memory in use. ENERGY: 135720 619.0285 1764.7574 2014.8098 101.9979 -15.4008 -1065.0597 147.8800 0.0000 2525.8370 6093.8501 278.9857 3568.0131 6123.8309 279.4290 PRESSURE: 135760 0 0 0 0 0 0 0 0 0 GPRESSURE: 135760 0 0 0 0 0 0 0 0 0 PRESSAVG: 135760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135760 CPU: 544.432, 0.00395367/step Wall: 544.432, 0.00395367/step, 0.000483227 hours remaining, 109.558594 MB of memory in use. ENERGY: 135760 603.7329 1804.1276 2000.7226 100.1060 -15.3337 -1084.0346 153.1254 0.0000 2509.9246 6072.3708 277.2282 3562.4462 6104.1689 278.1140 PRESSURE: 135800 0 0 0 0 0 0 0 0 0 GPRESSURE: 135800 0 0 0 0 0 0 0 0 0 PRESSAVG: 135800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135800 CPU: 544.591, 0.0039602/step Wall: 544.591, 0.0039602/step, 0.000440022 hours remaining, 109.558594 MB of memory in use. ENERGY: 135800 633.1334 1746.4206 2003.0466 97.7181 -16.6682 -1086.5734 156.2957 0.0000 2535.2484 6068.6213 280.0253 3533.3729 6100.0320 277.4815 PRESSURE: 135840 0 0 0 0 0 0 0 0 0 GPRESSURE: 135840 0 0 0 0 0 0 0 0 0 PRESSAVG: 135840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135840 CPU: 544.749, 0.00395325/step Wall: 544.749, 0.00395325/step, 0.000395325 hours remaining, 109.558594 MB of memory in use. ENERGY: 135840 622.8447 1787.0232 1987.1145 96.3385 -16.0677 -1074.0772 151.0028 0.0000 2480.2583 6034.4371 273.9514 3554.1787 6066.2674 276.1272 PRESSURE: 135880 0 0 0 0 0 0 0 0 0 GPRESSURE: 135880 0 0 0 0 0 0 0 0 0 PRESSAVG: 135880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135880 CPU: 544.907, 0.0039527/step Wall: 544.907, 0.0039527/step, 0.000351351 hours remaining, 109.558594 MB of memory in use. ENERGY: 135880 636.7180 1793.4252 2014.8774 93.7250 -15.4156 -1075.1447 142.0649 0.0000 2481.9292 6072.1793 274.1360 3590.2501 6101.1398 277.5849 PRESSURE: 135920 0 0 0 0 0 0 0 0 0 GPRESSURE: 135920 0 0 0 0 0 0 0 0 0 PRESSAVG: 135920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135920 CPU: 545.066, 0.00397085/step Wall: 545.066, 0.00397085/step, 0.000308844 hours remaining, 109.558594 MB of memory in use. ENERGY: 135920 628.1648 1792.1431 2019.6070 101.7207 -15.9118 -1088.4732 152.3028 0.0000 2496.9946 6086.5480 275.8000 3589.5534 6117.8282 275.8248 PRESSURE: 135960 0 0 0 0 0 0 0 0 0 GPRESSURE: 135960 0 0 0 0 0 0 0 0 0 PRESSAVG: 135960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 135960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 135960 CPU: 545.224, 0.00395245/step Wall: 545.224, 0.00395243/step, 0.000263495 hours remaining, 109.558594 MB of memory in use. ENERGY: 135960 619.8193 1781.9750 2033.5883 99.2794 -15.6093 -1067.7163 154.8672 0.0000 2496.9296 6103.1333 275.7928 3606.2037 6133.5676 277.6251 PRESSURE: 136000 0 0 0 0 0 0 0 0 0 GPRESSURE: 136000 0 0 0 0 0 0 0 0 0 PRESSAVG: 136000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136000 0 0 0 0 0 0 0 0 0 TIMING: 136000 CPU: 545.382, 0.00395775/step Wall: 545.382, 0.00395777/step, 0.000219876 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136000 662.6288 1766.2565 2025.3181 94.0915 -15.3107 -1091.5846 141.1116 0.0000 2539.0918 6121.6031 280.4498 3582.5112 6152.9623 279.5654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 136000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 136000 WRITING COORDINATES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 136000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136040 0 0 0 0 0 0 0 0 0 GPRESSURE: 136040 0 0 0 0 0 0 0 0 0 PRESSAVG: 136040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136040 0 0 0 0 0 0 0 0 0 TIMING: 136040 CPU: 545.581, 0.0049597/step Wall: 545.581, 0.0049597/step, 0.000220431 hours remaining, 109.558594 MB of memory in use. ENERGY: 136040 615.4402 1849.7272 2001.1163 98.2702 -14.7380 -1053.9397 142.8825 0.0000 2473.2035 6111.9622 273.1722 3638.7587 6141.7788 279.0700 LDB: ============= START OF LOAD BALANCING ============== 548.11 LDB: ============== END OF LOAD BALANCING =============== 548.111 LDB: =============== DONE WITH MIGRATION ================ 548.111 PRESSURE: 136080 0 0 0 0 0 0 0 0 0 GPRESSURE: 136080 0 0 0 0 0 0 0 0 0 PRESSAVG: 136080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136080 0 0 0 0 0 0 0 0 0 TIMING: 136080 CPU: 545.739, 0.0039581/step Wall: 545.739, 0.0039581/step, 0.000131937 hours remaining, 109.558594 MB of memory in use. ENERGY: 136080 626.8992 1770.6995 2022.8855 98.4330 -14.7460 -1068.4443 140.5636 0.0000 2534.1178 6110.4083 279.9004 3576.2905 6143.1880 279.6040 PRESSURE: 136120 0 0 0 0 0 0 0 0 0 GPRESSURE: 136120 0 0 0 0 0 0 0 0 0 PRESSAVG: 136120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136120 0 0 0 0 0 0 0 0 0 TIMING: 136120 CPU: 545.898, 0.0039608/step Wall: 545.898, 0.0039608/step, 8.80178e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 136120 638.6725 1748.7066 2003.4063 88.9428 -15.1956 -1045.7830 148.3929 0.0000 2528.0993 6095.2418 279.2356 3567.1424 6124.4808 280.0974 PRESSURE: 136160 0 0 0 0 0 0 0 0 0 GPRESSURE: 136160 0 0 0 0 0 0 0 0 0 PRESSAVG: 136160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136160 0 0 0 0 0 0 0 0 0 TIMING: 136160 CPU: 546.057, 0.00398465/step Wall: 546.057, 0.00398465/step, 4.42739e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 136160 616.9388 1758.2106 2014.8211 101.2107 -14.3849 -1059.6880 154.8093 0.0000 2537.3629 6109.2805 280.2588 3571.9176 6139.0080 278.0430 LDB: ============= START OF LOAD BALANCING ============== 548.508 LDB: ============== END OF LOAD BALANCING =============== 548.508 LDB: =============== DONE WITH MIGRATION ================ 548.508 PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 PRESSAVG: 136200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136200 0 0 0 0 0 0 0 0 0 TIMING: 136200 CPU: 546.215, 0.00394973/step Wall: 546.215, 0.00394973/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 136200 616.1548 1800.6336 2022.4208 104.4859 -14.7204 -1094.4652 147.6530 0.0000 2519.5036 6101.6661 278.2862 3582.1625 6134.3617 278.8425 TCL: Setting parameter langevintemp to 286 TCL: Running for 600 steps PRESSURE: 136200 0 0 0 0 0 0 0 0 0 GPRESSURE: 136200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 136200 616.1548 1800.6336 2022.4208 104.4859 -14.7204 -1094.4652 147.6530 0.0000 2519.4633 6101.6258 278.2817 3582.1625 6133.5472 278.2817 PRESSURE: 136240 0 0 0 0 0 0 0 0 0 GPRESSURE: 136240 0 0 0 0 0 0 0 0 0 PRESSAVG: 136240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136240 CPU: 546.379, 0.00395122/step Wall: 546.379, 0.00395122/step, 0.000614634 hours remaining, 109.558594 MB of memory in use. ENERGY: 136240 585.0729 1738.5257 2031.9401 95.9846 -15.8987 -1073.1176 144.6122 0.0000 2591.6736 6098.7928 286.2576 3507.1192 6131.3793 279.7447 PRESSURE: 136280 0 0 0 0 0 0 0 0 0 GPRESSURE: 136280 0 0 0 0 0 0 0 0 0 PRESSAVG: 136280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136280 CPU: 546.537, 0.00395913/step Wall: 546.537, 0.00395913/step, 0.000571874 hours remaining, 109.558594 MB of memory in use. ENERGY: 136280 634.4635 1766.7296 2010.0339 98.3681 -14.7431 -1059.7761 146.3830 0.0000 2540.2538 6121.7126 280.5781 3581.4589 6151.9123 279.3814 PRESSURE: 136320 0 0 0 0 0 0 0 0 0 GPRESSURE: 136320 0 0 0 0 0 0 0 0 0 PRESSAVG: 136320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136320 CPU: 546.695, 0.00395295/step Wall: 546.695, 0.00395295/step, 0.00052706 hours remaining, 109.558594 MB of memory in use. ENERGY: 136320 621.4663 1768.4147 2002.2862 95.6046 -15.5700 -1082.5056 154.6433 0.0000 2563.4642 6107.8037 283.1418 3544.3395 6141.0321 280.9593 PRESSURE: 136360 0 0 0 0 0 0 0 0 0 GPRESSURE: 136360 0 0 0 0 0 0 0 0 0 PRESSAVG: 136360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136360 CPU: 546.853, 0.0039542/step Wall: 546.853, 0.0039542/step, 0.000483291 hours remaining, 109.558594 MB of memory in use. ENERGY: 136360 578.8512 1791.2871 2015.1596 96.4342 -15.5922 -1066.7545 168.6932 0.0000 2552.5801 6120.6588 281.9396 3568.0787 6149.2804 280.7355 PRESSURE: 136400 0 0 0 0 0 0 0 0 0 GPRESSURE: 136400 0 0 0 0 0 0 0 0 0 PRESSAVG: 136400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136400 CPU: 547.011, 0.00395427/step Wall: 547.011, 0.00395427/step, 0.000439364 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136400 646.1975 1790.2881 2000.0017 106.5020 -15.1016 -1114.8210 174.7641 0.0000 2552.2743 6140.1051 281.9058 3587.8308 6169.3741 280.5624 PRESSURE: 136440 0 0 0 0 0 0 0 0 0 GPRESSURE: 136440 0 0 0 0 0 0 0 0 0 PRESSAVG: 136440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136440 CPU: 547.17, 0.00396798/step Wall: 547.17, 0.00396798/step, 0.000396798 hours remaining, 109.558594 MB of memory in use. ENERGY: 136440 592.8413 1769.3424 2011.7290 99.5435 -15.5947 -1062.3137 164.9051 0.0000 2564.3638 6124.8167 283.2411 3560.4529 6158.3776 278.3777 PRESSURE: 136480 0 0 0 0 0 0 0 0 0 GPRESSURE: 136480 0 0 0 0 0 0 0 0 0 PRESSAVG: 136480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136480 CPU: 547.328, 0.0039525/step Wall: 547.328, 0.0039525/step, 0.000351333 hours remaining, 109.558594 MB of memory in use. ENERGY: 136480 603.0514 1780.1425 2006.1069 94.9687 -15.8744 -1087.3008 162.2979 0.0000 2575.8638 6119.2560 284.5113 3543.3922 6152.5340 281.1184 PRESSURE: 136520 0 0 0 0 0 0 0 0 0 GPRESSURE: 136520 0 0 0 0 0 0 0 0 0 PRESSAVG: 136520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136520 CPU: 547.487, 0.00395573/step Wall: 547.487, 0.00395573/step, 0.000307668 hours remaining, 109.558594 MB of memory in use. ENERGY: 136520 610.9849 1796.9536 1994.0010 106.5597 -15.6645 -1062.3012 160.9895 0.0000 2524.5933 6116.1163 278.8484 3591.5230 6146.7647 278.8589 PRESSURE: 136560 0 0 0 0 0 0 0 0 0 GPRESSURE: 136560 0 0 0 0 0 0 0 0 0 PRESSAVG: 136560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136560 CPU: 547.645, 0.0039531/step Wall: 547.645, 0.0039531/step, 0.00026354 hours remaining, 109.558594 MB of memory in use. ENERGY: 136560 581.0426 1799.4253 1994.6647 100.6464 -15.0371 -1055.8915 156.7300 0.0000 2560.2799 6121.8602 282.7900 3561.5803 6153.4616 282.2935 PRESSURE: 136600 0 0 0 0 0 0 0 0 0 GPRESSURE: 136600 0 0 0 0 0 0 0 0 0 PRESSAVG: 136600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136600 0 0 0 0 0 0 0 0 0 TIMING: 136600 CPU: 547.803, 0.00395385/step Wall: 547.803, 0.00395385/step, 0.000219658 hours remaining, 109.558594 MB of memory in use. ENERGY: 136600 647.2796 1778.8960 1998.7061 103.0287 -15.0959 -1092.7492 164.4752 0.0000 2555.3038 6139.8444 282.2404 3584.5406 6173.7120 280.5957 PRESSURE: 136640 0 0 0 0 0 0 0 0 0 GPRESSURE: 136640 0 0 0 0 0 0 0 0 0 PRESSAVG: 136640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136640 0 0 0 0 0 0 0 0 0 TIMING: 136640 CPU: 547.961, 0.00395283/step Wall: 547.961, 0.00395283/step, 0.000175681 hours remaining, 109.558594 MB of memory in use. ENERGY: 136640 647.1956 1814.8859 2014.7374 93.1924 -15.1806 -1116.1878 154.9473 0.0000 2561.7919 6155.3822 282.9571 3593.5903 6188.4319 282.3774 PRESSURE: 136680 0 0 0 0 0 0 0 0 0 GPRESSURE: 136680 0 0 0 0 0 0 0 0 0 PRESSAVG: 136680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136680 0 0 0 0 0 0 0 0 0 TIMING: 136680 CPU: 548.119, 0.00396398/step Wall: 548.119, 0.00396398/step, 0.000132133 hours remaining, 109.558594 MB of memory in use. ENERGY: 136680 626.8416 1827.9564 1996.7524 113.6756 -15.9316 -1074.1529 146.1836 0.0000 2546.3350 6167.6602 281.2498 3621.3252 6196.4726 282.0893 PRESSURE: 136720 0 0 0 0 0 0 0 0 0 GPRESSURE: 136720 0 0 0 0 0 0 0 0 0 PRESSAVG: 136720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136720 0 0 0 0 0 0 0 0 0 TIMING: 136720 CPU: 548.278, 0.00395165/step Wall: 548.278, 0.00395165/step, 8.78145e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 136720 664.0027 1825.8194 2007.2202 92.3037 -16.0055 -1074.8094 149.2977 0.0000 2539.3560 6187.1847 280.4789 3647.8288 6217.2994 282.2393 PRESSURE: 136760 0 0 0 0 0 0 0 0 0 GPRESSURE: 136760 0 0 0 0 0 0 0 0 0 PRESSAVG: 136760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136760 0 0 0 0 0 0 0 0 0 TIMING: 136760 CPU: 548.436, 0.00395317/step Wall: 548.436, 0.00395317/step, 4.39241e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 136760 685.8791 1782.0487 2010.2763 101.7732 -14.0954 -1091.6219 161.7763 0.0000 2577.8033 6213.8395 284.7256 3636.0363 6245.2740 284.0866 PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 PRESSAVG: 136800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136800 0 0 0 0 0 0 0 0 0 TIMING: 136800 CPU: 548.594, 0.0039509/step Wall: 548.594, 0.0039509/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136800 628.1738 1818.7639 2034.4728 109.3934 -14.3069 -1058.9073 153.8643 0.0000 2537.0996 6208.5536 280.2297 3671.4539 6238.9234 284.1818 TCL: Setting parameter langevintemp to 287 TCL: Running for 600 steps PRESSURE: 136800 0 0 0 0 0 0 0 0 0 GPRESSURE: 136800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 136800 628.1738 1818.7639 2034.4728 109.3934 -14.3070 -1058.9073 153.8643 0.0000 2537.0612 6208.5152 280.2255 3671.4539 6240.0379 280.2255 PRESSURE: 136840 0 0 0 0 0 0 0 0 0 GPRESSURE: 136840 0 0 0 0 0 0 0 0 0 PRESSAVG: 136840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136840 CPU: 548.757, 0.00395052/step Wall: 548.757, 0.00395052/step, 0.000614526 hours remaining, 109.558594 MB of memory in use. ENERGY: 136840 666.8905 1802.6479 2013.8491 108.0988 -14.5490 -1071.9304 153.1769 0.0000 2566.7370 6224.9208 283.5033 3658.1837 6256.6032 284.1134 PRESSURE: 136880 0 0 0 0 0 0 0 0 0 GPRESSURE: 136880 0 0 0 0 0 0 0 0 0 PRESSAVG: 136880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136880 CPU: 548.916, 0.00395395/step Wall: 548.916, 0.00395395/step, 0.000571126 hours remaining, 109.558594 MB of memory in use. ENERGY: 136880 642.0667 1803.4138 2016.3363 104.0790 -13.6680 -1077.8259 147.6433 0.0000 2594.0818 6216.1270 286.5236 3622.0452 6246.3794 286.6726 PRESSURE: 136920 0 0 0 0 0 0 0 0 0 GPRESSURE: 136920 0 0 0 0 0 0 0 0 0 PRESSAVG: 136920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136920 CPU: 549.075, 0.00397762/step Wall: 549.075, 0.00397762/step, 0.000530349 hours remaining, 109.558594 MB of memory in use. ENERGY: 136920 634.9024 1811.9454 1989.4296 102.4198 -14.0601 -1051.1997 143.9522 0.0000 2578.6519 6196.0415 284.8193 3617.3896 6226.8210 284.9108 PRESSURE: 136960 0 0 0 0 0 0 0 0 0 GPRESSURE: 136960 0 0 0 0 0 0 0 0 0 PRESSAVG: 136960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 136960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 136960 CPU: 549.233, 0.00395118/step Wall: 549.233, 0.00395118/step, 0.000482922 hours remaining, 109.558594 MB of memory in use. ENERGY: 136960 614.4117 1825.7539 2007.8505 101.1287 -14.1542 -1055.4954 141.7258 0.0000 2560.4181 6181.6392 282.8053 3621.2211 6211.2216 284.3117 PRESSURE: 137000 0 0 0 0 0 0 0 0 0 GPRESSURE: 137000 0 0 0 0 0 0 0 0 0 PRESSAVG: 137000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137000 CPU: 549.391, 0.00395537/step Wall: 549.391, 0.00395537/step, 0.000439486 hours remaining, 109.558594 MB of memory in use. ENERGY: 137000 667.2278 1807.3522 2018.5874 98.2443 -14.2834 -1077.9064 154.8620 0.0000 2529.8269 6183.9109 279.4264 3654.0839 6214.2306 282.7104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 137000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 137000 WRITING COORDINATES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 137000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 137040 0 0 0 0 0 0 0 0 0 GPRESSURE: 137040 0 0 0 0 0 0 0 0 0 PRESSAVG: 137040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137040 CPU: 549.593, 0.00504395/step Wall: 549.593, 0.00504395/step, 0.000504395 hours remaining, 109.558594 MB of memory in use. ENERGY: 137040 616.5482 1793.3915 2012.6055 94.1403 -14.6051 -1044.4241 147.9853 0.0000 2554.1697 6159.8112 282.1152 3605.6416 6191.6830 281.6837 PRESSURE: 137080 0 0 0 0 0 0 0 0 0 GPRESSURE: 137080 0 0 0 0 0 0 0 0 0 PRESSAVG: 137080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137080 CPU: 549.751, 0.00395565/step Wall: 549.751, 0.00395565/step, 0.000351613 hours remaining, 109.558594 MB of memory in use. ENERGY: 137080 639.8270 1834.8868 2014.0073 93.4158 -14.5828 -1106.6512 155.8593 0.0000 2549.2206 6165.9827 281.5685 3616.7621 6195.5251 281.8419 PRESSURE: 137120 0 0 0 0 0 0 0 0 0 GPRESSURE: 137120 0 0 0 0 0 0 0 0 0 PRESSAVG: 137120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137120 CPU: 549.909, 0.0039536/step Wall: 549.909, 0.0039536/step, 0.000307502 hours remaining, 109.558594 MB of memory in use. ENERGY: 137120 638.6791 1759.9262 2002.0670 105.0159 -13.7282 -1071.3681 155.9343 0.0000 2614.7484 6191.2746 288.8062 3576.5262 6222.5987 283.0049 PRESSURE: 137160 0 0 0 0 0 0 0 0 0 GPRESSURE: 137160 0 0 0 0 0 0 0 0 0 PRESSAVG: 137160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137160 CPU: 550.068, 0.00398002/step Wall: 550.068, 0.00398002/step, 0.000265335 hours remaining, 109.558594 MB of memory in use. ENERGY: 137160 624.7235 1831.2625 2005.9816 98.9879 -15.6565 -1065.4056 151.5433 0.0000 2575.1497 6206.5863 284.4325 3631.4366 6237.0889 284.2048 PRESSURE: 137200 0 0 0 0 0 0 0 0 0 GPRESSURE: 137200 0 0 0 0 0 0 0 0 0 PRESSAVG: 137200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137200 0 0 0 0 0 0 0 0 0 TIMING: 137200 CPU: 550.226, 0.00395385/step Wall: 550.226, 0.00395385/step, 0.000219658 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137200 621.1835 1822.8184 2014.0881 102.5480 -15.4200 -1064.0573 153.9603 0.0000 2583.1994 6218.3204 285.3216 3635.1210 6248.5581 284.4586 PRESSURE: 137240 0 0 0 0 0 0 0 0 0 GPRESSURE: 137240 0 0 0 0 0 0 0 0 0 PRESSAVG: 137240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137240 0 0 0 0 0 0 0 0 0 TIMING: 137240 CPU: 550.385, 0.0039544/step Wall: 550.385, 0.0039544/step, 0.000175751 hours remaining, 109.558594 MB of memory in use. ENERGY: 137240 633.6526 1836.5871 2023.3702 95.7930 -16.3040 -1087.1380 160.4641 0.0000 2570.9066 6217.3317 283.9638 3646.4251 6247.6940 284.5200 PRESSURE: 137280 0 0 0 0 0 0 0 0 0 GPRESSURE: 137280 0 0 0 0 0 0 0 0 0 PRESSAVG: 137280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137280 0 0 0 0 0 0 0 0 0 TIMING: 137280 CPU: 550.543, 0.00395787/step Wall: 550.543, 0.00395787/step, 0.000131929 hours remaining, 109.558594 MB of memory in use. ENERGY: 137280 657.1250 1801.1813 2039.8438 105.0130 -14.8588 -1073.1468 150.6262 0.0000 2550.8025 6216.5861 281.7432 3665.7837 6245.8997 285.7875 PRESSURE: 137320 0 0 0 0 0 0 0 0 0 GPRESSURE: 137320 0 0 0 0 0 0 0 0 0 PRESSAVG: 137320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137320 0 0 0 0 0 0 0 0 0 TIMING: 137320 CPU: 550.701, 0.00394955/step Wall: 550.701, 0.00394955/step, 8.77678e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 137320 635.0413 1813.6753 2043.4569 92.5555 -15.3739 -1085.0806 143.2184 0.0000 2622.7036 6250.1966 289.6849 3627.4930 6283.2448 285.1827 PRESSURE: 137360 0 0 0 0 0 0 0 0 0 GPRESSURE: 137360 0 0 0 0 0 0 0 0 0 PRESSAVG: 137360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137360 0 0 0 0 0 0 0 0 0 TIMING: 137360 CPU: 550.859, 0.00395107/step Wall: 550.859, 0.00395107/step, 4.39008e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 137360 626.3753 1829.2775 1993.9604 103.4052 -17.0461 -1065.7118 148.0209 0.0000 2591.8909 6210.1724 286.2816 3618.2815 6243.7605 285.3116 PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 PRESSAVG: 137400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137400 0 0 0 0 0 0 0 0 0 TIMING: 137400 CPU: 551.017, 0.0039449/step Wall: 551.017, 0.0039449/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 137400 603.1426 1874.7634 2003.0967 98.4900 -16.5723 -1054.5754 155.6242 0.0000 2515.2590 6179.2280 277.8174 3663.9690 6209.5709 282.9459 TCL: Setting parameter langevintemp to 288 TCL: Running for 600 steps PRESSURE: 137400 0 0 0 0 0 0 0 0 0 GPRESSURE: 137400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 137400 603.1426 1874.7634 2003.0967 98.4900 -16.5723 -1054.5754 155.6242 0.0000 2515.2221 6179.1911 277.8133 3663.9690 6209.4655 277.8133 PRESSURE: 137440 0 0 0 0 0 0 0 0 0 GPRESSURE: 137440 0 0 0 0 0 0 0 0 0 PRESSAVG: 137440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137440 CPU: 551.181, 0.00397715/step Wall: 551.181, 0.00397715/step, 0.000618668 hours remaining, 109.558594 MB of memory in use. ENERGY: 137440 629.5015 1822.8451 2014.2741 110.6003 -15.8951 -1100.8162 152.5267 0.0000 2536.6447 6149.6811 280.1795 3613.0364 6183.0241 281.7704 PRESSURE: 137480 0 0 0 0 0 0 0 0 0 GPRESSURE: 137480 0 0 0 0 0 0 0 0 0 PRESSAVG: 137480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137480 CPU: 551.34, 0.00395063/step Wall: 551.34, 0.00395063/step, 0.000570646 hours remaining, 109.558594 MB of memory in use. ENERGY: 137480 626.9679 1808.4961 2018.0897 106.0137 -15.6053 -1066.9960 163.4223 0.0000 2510.8872 6151.2755 277.3345 3640.3883 6181.4288 281.2628 PRESSURE: 137520 0 0 0 0 0 0 0 0 0 GPRESSURE: 137520 0 0 0 0 0 0 0 0 0 PRESSAVG: 137520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137520 CPU: 551.498, 0.00395403/step Wall: 551.498, 0.00395403/step, 0.000527204 hours remaining, 109.558594 MB of memory in use. ENERGY: 137520 647.7839 1802.4015 2050.6860 101.8366 -14.4713 -1088.6657 148.0920 0.0000 2504.3117 6151.9747 276.6082 3647.6630 6181.9498 279.2870 PRESSURE: 137560 0 0 0 0 0 0 0 0 0 GPRESSURE: 137560 0 0 0 0 0 0 0 0 0 PRESSAVG: 137560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137560 CPU: 551.656, 0.00395262/step Wall: 551.656, 0.00395262/step, 0.000483098 hours remaining, 109.558594 MB of memory in use. ENERGY: 137560 617.6611 1773.7935 2021.1032 105.7441 -15.2718 -1037.1497 152.4022 0.0000 2525.1560 6143.4387 278.9105 3618.2827 6175.6565 280.3000 PRESSURE: 137600 0 0 0 0 0 0 0 0 0 GPRESSURE: 137600 0 0 0 0 0 0 0 0 0 PRESSAVG: 137600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137600 CPU: 551.814, 0.00395247/step Wall: 551.814, 0.00395247/step, 0.000439164 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 137600 612.9215 1818.7931 2017.1692 108.8883 -15.4440 -1047.4952 155.0510 0.0000 2487.6160 6137.5000 274.7641 3649.8839 6164.0015 278.7723 PRESSURE: 137640 0 0 0 0 0 0 0 0 0 GPRESSURE: 137640 0 0 0 0 0 0 0 0 0 PRESSAVG: 137640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137640 CPU: 551.972, 0.0039546/step Wall: 551.972, 0.0039546/step, 0.00039546 hours remaining, 109.558594 MB of memory in use. ENERGY: 137640 638.5223 1826.4822 1986.3736 105.2669 -15.6206 -1088.7320 150.7095 0.0000 2552.1647 6155.1664 281.8937 3603.0017 6185.7419 281.8574 PRESSURE: 137680 0 0 0 0 0 0 0 0 0 GPRESSURE: 137680 0 0 0 0 0 0 0 0 0 PRESSAVG: 137680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137680 CPU: 552.131, 0.00398/step Wall: 552.131, 0.00398/step, 0.000353778 hours remaining, 109.558594 MB of memory in use. ENERGY: 137680 600.6350 1818.9414 2008.5005 94.1968 -15.8220 -1034.5645 148.5299 0.0000 2533.9798 6154.3969 279.8851 3620.4172 6185.2514 282.6125 PRESSURE: 137720 0 0 0 0 0 0 0 0 0 GPRESSURE: 137720 0 0 0 0 0 0 0 0 0 PRESSAVG: 137720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137720 CPU: 552.289, 0.0039517/step Wall: 552.289, 0.00395167/step, 0.000307352 hours remaining, 109.558594 MB of memory in use. ENERGY: 137720 655.6665 1790.8655 1994.2517 98.8897 -16.9636 -1091.5269 152.8732 0.0000 2576.1049 6160.1609 284.5380 3584.0560 6193.5194 285.7266 PRESSURE: 137760 0 0 0 0 0 0 0 0 0 GPRESSURE: 137760 0 0 0 0 0 0 0 0 0 PRESSAVG: 137760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 137760 CPU: 552.447, 0.00395065/step Wall: 552.447, 0.00395068/step, 0.000263379 hours remaining, 109.558594 MB of memory in use. ENERGY: 137760 651.0263 1809.4825 1997.1984 101.9926 -16.4755 -1076.3375 151.9971 0.0000 2550.9363 6169.8202 281.7580 3618.8839 6203.1887 282.5530 PRESSURE: 137800 0 0 0 0 0 0 0 0 0 GPRESSURE: 137800 0 0 0 0 0 0 0 0 0 PRESSAVG: 137800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137800 0 0 0 0 0 0 0 0 0 TIMING: 137800 CPU: 552.606, 0.00395915/step Wall: 552.606, 0.00395915/step, 0.000219953 hours remaining, 109.558594 MB of memory in use. ENERGY: 137800 634.1915 1789.8782 2006.7496 108.3281 -16.7704 -1095.0828 152.9992 0.0000 2564.4005 6144.6940 283.2452 3580.2935 6177.8007 280.4354 PRESSURE: 137840 0 0 0 0 0 0 0 0 0 GPRESSURE: 137840 0 0 0 0 0 0 0 0 0 PRESSAVG: 137840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137840 0 0 0 0 0 0 0 0 0 TIMING: 137840 CPU: 552.764, 0.00395285/step Wall: 552.764, 0.00395283/step, 0.000175681 hours remaining, 109.558594 MB of memory in use. ENERGY: 137840 675.6593 1777.8653 2000.7779 101.7187 -16.8837 -1069.3767 144.5648 0.0000 2532.9377 6147.2633 279.7700 3614.3256 6178.9805 281.6919 PRESSURE: 137880 0 0 0 0 0 0 0 0 0 GPRESSURE: 137880 0 0 0 0 0 0 0 0 0 PRESSAVG: 137880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137880 0 0 0 0 0 0 0 0 0 TIMING: 137880 CPU: 552.922, 0.00395355/step Wall: 552.922, 0.00395358/step, 0.000131786 hours remaining, 109.558594 MB of memory in use. ENERGY: 137880 624.0118 1809.7477 1999.7265 105.3090 -16.6131 -1045.4599 148.4624 0.0000 2525.4808 6150.6651 278.9464 3625.1843 6178.6147 280.8668 PRESSURE: 137920 0 0 0 0 0 0 0 0 0 GPRESSURE: 137920 0 0 0 0 0 0 0 0 0 PRESSAVG: 137920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137920 0 0 0 0 0 0 0 0 0 TIMING: 137920 CPU: 553.081, 0.0039785/step Wall: 553.081, 0.0039785/step, 8.8411e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 137920 640.1209 1825.1150 1993.6626 98.5557 -16.8266 -1094.3156 160.7737 0.0000 2560.7978 6167.8835 282.8472 3607.0858 6200.6854 282.4196 PRESSURE: 137960 0 0 0 0 0 0 0 0 0 GPRESSURE: 137960 0 0 0 0 0 0 0 0 0 PRESSAVG: 137960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 137960 0 0 0 0 0 0 0 0 0 TIMING: 137960 CPU: 553.239, 0.00395063/step Wall: 553.239, 0.00395063/step, 4.38958e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 137960 612.4044 1806.1212 1991.2925 101.7534 -16.0811 -1089.7337 160.9686 0.0000 2590.3813 6157.1066 286.1148 3566.7253 6191.8538 283.0174 PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 PRESSAVG: 138000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138000 0 0 0 0 0 0 0 0 0 TIMING: 138000 CPU: 553.397, 0.00394965/step Wall: 553.397, 0.00394965/step, 0 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 630.0764 1789.5395 1995.3413 108.7111 -15.8195 -1079.3823 145.5726 0.0000 2576.0256 6150.0649 284.5292 3574.0392 6183.0034 282.0788 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 138000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 138000 WRITING COORDINATES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 138000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 289 TCL: Running for 600 steps PRESSURE: 138000 0 0 0 0 0 0 0 0 0 GPRESSURE: 138000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138000 630.0764 1789.5395 1995.3413 108.7111 -15.8195 -1079.3823 145.5726 0.0000 2575.9843 6150.0235 284.5246 3574.0392 6181.5875 284.5246 PRESSURE: 138040 0 0 0 0 0 0 0 0 0 GPRESSURE: 138040 0 0 0 0 0 0 0 0 0 PRESSAVG: 138040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138040 CPU: 553.597, 0.0039538/step Wall: 553.597, 0.0039538/step, 0.000615035 hours remaining, 109.558594 MB of memory in use. ENERGY: 138040 626.8829 1805.7494 1996.9496 102.7614 -15.7776 -1049.0544 134.8359 0.0000 2580.7140 6183.0612 285.0470 3602.3472 6214.4845 282.5563 PRESSURE: 138080 0 0 0 0 0 0 0 0 0 GPRESSURE: 138080 0 0 0 0 0 0 0 0 0 PRESSAVG: 138080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138080 CPU: 553.755, 0.0039488/step Wall: 553.755, 0.0039488/step, 0.000570382 hours remaining, 109.558594 MB of memory in use. ENERGY: 138080 625.7740 1827.0908 1994.4489 90.9045 -14.7498 -1083.6051 140.2822 0.0000 2563.2656 6143.4111 283.1198 3580.1456 6173.9943 283.6276 PRESSURE: 138120 0 0 0 0 0 0 0 0 0 GPRESSURE: 138120 0 0 0 0 0 0 0 0 0 PRESSAVG: 138120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138120 CPU: 553.913, 0.00395057/step Wall: 553.913, 0.00395057/step, 0.000526743 hours remaining, 109.558594 MB of memory in use. ENERGY: 138120 639.8190 1804.3361 1978.0440 104.7051 -16.1153 -1059.4855 143.7350 0.0000 2557.5318 6152.5701 282.4865 3595.0384 6185.5254 281.6328 PRESSURE: 138160 0 0 0 0 0 0 0 0 0 GPRESSURE: 138160 0 0 0 0 0 0 0 0 0 PRESSAVG: 138160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138160 CPU: 554.072, 0.0039749/step Wall: 554.072, 0.0039749/step, 0.000485821 hours remaining, 109.558594 MB of memory in use. ENERGY: 138160 611.6822 1821.0398 2011.7621 104.9678 -14.9032 -1092.7248 156.2223 0.0000 2549.5303 6147.5766 281.6027 3598.0462 6178.4430 281.1043 PRESSURE: 138200 0 0 0 0 0 0 0 0 0 GPRESSURE: 138200 0 0 0 0 0 0 0 0 0 PRESSAVG: 138200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138200 CPU: 554.23, 0.00395257/step Wall: 554.23, 0.00395257/step, 0.000439175 hours remaining, 109.558594 MB of memory in use. ENERGY: 138200 649.4717 1801.1585 2014.1280 91.4651 -16.0625 -1104.2330 156.2657 0.0000 2570.0172 6162.2107 283.8656 3592.1935 6194.9970 282.1919 PRESSURE: 138240 0 0 0 0 0 0 0 0 0 GPRESSURE: 138240 0 0 0 0 0 0 0 0 0 PRESSAVG: 138240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138240 CPU: 554.388, 0.00395207/step Wall: 554.388, 0.00395207/step, 0.000395207 hours remaining, 109.558594 MB of memory in use. ENERGY: 138240 638.9676 1827.9788 2007.4210 96.6700 -15.0280 -1069.1250 172.0882 0.0000 2478.2995 6137.2721 273.7351 3658.9726 6168.5046 281.3390 PRESSURE: 138280 0 0 0 0 0 0 0 0 0 GPRESSURE: 138280 0 0 0 0 0 0 0 0 0 PRESSAVG: 138280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138280 CPU: 554.546, 0.00395893/step Wall: 554.546, 0.00395893/step, 0.000351905 hours remaining, 109.558594 MB of memory in use. ENERGY: 138280 648.3844 1844.3550 1978.0877 100.9378 -16.3134 -1075.4326 162.5929 0.0000 2503.2091 6145.8208 276.4864 3642.6118 6175.4455 280.5866 PRESSURE: 138320 0 0 0 0 0 0 0 0 0 GPRESSURE: 138320 0 0 0 0 0 0 0 0 0 PRESSAVG: 138320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138320 CPU: 554.704, 0.00395402/step Wall: 554.704, 0.00395402/step, 0.000307535 hours remaining, 109.558594 MB of memory in use. ENERGY: 138320 655.3301 1772.7263 1988.1600 90.9771 -15.1399 -1037.0095 151.5473 0.0000 2564.3201 6170.9115 283.2363 3606.5914 6204.6183 281.4890 PRESSURE: 138360 0 0 0 0 0 0 0 0 0 GPRESSURE: 138360 0 0 0 0 0 0 0 0 0 PRESSAVG: 138360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138360 CPU: 554.863, 0.00395555/step Wall: 554.863, 0.00395553/step, 0.000263702 hours remaining, 109.558594 MB of memory in use. ENERGY: 138360 624.4433 1855.3861 2013.7990 102.8573 -13.6078 -1083.6408 162.3585 0.0000 2529.7013 6191.2968 279.4126 3661.5955 6222.0171 282.7324 PRESSURE: 138400 0 0 0 0 0 0 0 0 0 GPRESSURE: 138400 0 0 0 0 0 0 0 0 0 PRESSAVG: 138400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138400 0 0 0 0 0 0 0 0 0 TIMING: 138400 CPU: 555.021, 0.00395415/step Wall: 555.021, 0.00395417/step, 0.000219676 hours remaining, 109.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138400 610.0016 1772.5390 2005.4838 103.6063 -15.7443 -1048.8574 166.1533 0.0000 2602.8739 6196.0562 287.4947 3593.1823 6227.4950 282.6896 PRESSURE: 138440 0 0 0 0 0 0 0 0 0 GPRESSURE: 138440 0 0 0 0 0 0 0 0 0 PRESSAVG: 138440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138440 0 0 0 0 0 0 0 0 0 TIMING: 138440 CPU: 555.18, 0.00397315/step Wall: 555.18, 0.00397315/step, 0.000176584 hours remaining, 109.558594 MB of memory in use. ENERGY: 138440 633.0597 1825.0819 1996.3066 113.7742 -14.2940 -1090.3175 156.8151 0.0000 2585.2892 6205.7151 285.5524 3620.4258 6235.1278 283.2349 PRESSURE: 138480 0 0 0 0 0 0 0 0 0 GPRESSURE: 138480 0 0 0 0 0 0 0 0 0 PRESSAVG: 138480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138480 0 0 0 0 0 0 0 0 0 TIMING: 138480 CPU: 555.338, 0.00395148/step Wall: 555.338, 0.00395148/step, 0.000131716 hours remaining, 109.558594 MB of memory in use. ENERGY: 138480 630.2883 1811.3347 1995.7045 92.1528 -14.8720 -1050.7520 159.5982 0.0000 2603.0657 6226.5202 287.5159 3623.4546 6259.6240 285.6595 PRESSURE: 138520 0 0 0 0 0 0 0 0 0 GPRESSURE: 138520 0 0 0 0 0 0 0 0 0 PRESSAVG: 138520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138520 0 0 0 0 0 0 0 0 0 TIMING: 138520 CPU: 555.496, 0.00395352/step Wall: 555.496, 0.00395352/step, 8.78561e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 138520 660.5582 1787.5720 2020.5266 89.8719 -15.7869 -1068.2989 157.7489 0.0000 2586.9198 6219.1116 285.7325 3632.1918 6252.1680 285.5745 PRESSURE: 138560 0 0 0 0 0 0 0 0 0 GPRESSURE: 138560 0 0 0 0 0 0 0 0 0 PRESSAVG: 138560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138560 0 0 0 0 0 0 0 0 0 TIMING: 138560 CPU: 555.654, 0.00395578/step Wall: 555.654, 0.00395575/step, 4.39528e-05 hours remaining, 109.558594 MB of memory in use. ENERGY: 138560 613.9280 1829.3723 1994.1153 100.0073 -15.6781 -1050.9302 162.4702 0.0000 2556.2901 6189.5749 282.3494 3633.2848 6223.7892 284.6980 PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 PRESSAVG: 138600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138600 0 0 0 0 0 0 0 0 0 TIMING: 138600 CPU: 555.812, 0.00395095/step Wall: 555.812, 0.00395098/step, 0 hours remaining, 109.558594 MB of memory in use. ENERGY: 138600 625.2147 1818.8065 2022.7250 92.9951 -15.8270 -1087.5617 175.2975 0.0000 2546.9576 6178.6078 281.3186 3631.6501 6209.2844 281.4329 TCL: Setting parameter langevintemp to 290 TCL: Running for 600 steps PRESSURE: 138600 0 0 0 0 0 0 0 0 0 GPRESSURE: 138600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 138600 625.2147 1818.8065 2022.7250 92.9951 -15.8270 -1087.5617 175.2975 0.0000 2546.9193 6178.5694 281.3143 3631.6501 6210.6346 281.3143 PRESSURE: 138640 0 0 0 0 0 0 0 0 0 GPRESSURE: 138640 0 0 0 0 0 0 0 0 0 PRESSAVG: 138640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138640 CPU: 555.976, 0.0039557/step Wall: 555.976, 0.0039557/step, 0.000615331 hours remaining, 109.558594 MB of memory in use. ENERGY: 138640 638.8196 1806.9682 2005.8599 99.8968 -14.8757 -1069.9100 161.1792 0.0000 2572.5615 6200.4995 284.1466 3627.9380 6229.4105 282.7776 PRESSURE: 138680 0 0 0 0 0 0 0 0 0 GPRESSURE: 138680 0 0 0 0 0 0 0 0 0 PRESSAVG: 138680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138680 CPU: 556.135, 0.00398012/step Wall: 556.135, 0.00398012/step, 0.000574907 hours remaining, 109.558594 MB of memory in use. ENERGY: 138680 655.7595 1796.4696 1985.9660 105.9931 -15.3630 -1046.7581 149.4186 0.0000 2573.2730 6204.7588 284.2252 3631.4858 6235.7082 284.9896 PRESSURE: 138720 0 0 0 0 0 0 0 0 0 GPRESSURE: 138720 0 0 0 0 0 0 0 0 0 PRESSAVG: 138720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138720 CPU: 556.293, 0.00395525/step Wall: 556.293, 0.00395525/step, 0.000527367 hours remaining, 109.562500 MB of memory in use. ENERGY: 138720 640.6430 1881.9452 1995.8807 95.2355 -14.0885 -1093.1325 148.8704 0.0000 2562.7958 6218.1496 283.0679 3655.3538 6250.9285 285.3643 PRESSURE: 138760 0 0 0 0 0 0 0 0 0 GPRESSURE: 138760 0 0 0 0 0 0 0 0 0 PRESSAVG: 138760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138760 CPU: 556.451, 0.00394998/step Wall: 556.451, 0.00394998/step, 0.000482775 hours remaining, 109.562500 MB of memory in use. ENERGY: 138760 617.6153 1825.4503 1993.9822 107.5004 -15.3721 -1040.3645 150.3862 0.0000 2557.8515 6197.0494 282.5218 3639.1979 6226.1878 285.0604 PRESSURE: 138800 0 0 0 0 0 0 0 0 0 GPRESSURE: 138800 0 0 0 0 0 0 0 0 0 PRESSAVG: 138800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138800 CPU: 556.61, 0.00395955/step Wall: 556.61, 0.00395955/step, 0.00043995 hours remaining, 109.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 138800 663.4595 1766.4725 2004.8477 93.0025 -14.7456 -1062.2990 150.0850 0.0000 2584.9174 6185.7401 285.5113 3600.8227 6216.2701 282.8916 PRESSURE: 138840 0 0 0 0 0 0 0 0 0 GPRESSURE: 138840 0 0 0 0 0 0 0 0 0 PRESSAVG: 138840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138840 CPU: 556.768, 0.00395308/step Wall: 556.768, 0.00395308/step, 0.000395308 hours remaining, 109.562500 MB of memory in use. ENERGY: 138840 655.0389 1780.8811 1999.3046 103.4545 -14.7777 -1060.6748 147.1656 0.0000 2598.1003 6208.4925 286.9674 3610.3922 6240.6311 284.3956 PRESSURE: 138880 0 0 0 0 0 0 0 0 0 GPRESSURE: 138880 0 0 0 0 0 0 0 0 0 PRESSAVG: 138880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138880 CPU: 556.926, 0.00395452/step Wall: 556.926, 0.00395452/step, 0.000351513 hours remaining, 109.562500 MB of memory in use. ENERGY: 138880 668.1893 1786.1150 2031.4250 105.3559 -14.1183 -1044.5651 152.3713 0.0000 2535.2072 6219.9803 280.0207 3684.7730 6249.9945 283.7859 PRESSURE: 138920 0 0 0 0 0 0 0 0 0 GPRESSURE: 138920 0 0 0 0 0 0 0 0 0 PRESSAVG: 138920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138920 CPU: 557.085, 0.0039823/step Wall: 557.085, 0.0039823/step, 0.000309734 hours remaining, 109.562500 MB of memory in use. ENERGY: 138920 642.9746 1796.0312 2006.7501 99.7944 -13.7898 -1044.1001 157.9270 0.0000 2582.7039 6228.2913 285.2668 3645.5874 6256.9472 285.6520 PRESSURE: 138960 0 0 0 0 0 0 0 0 0 GPRESSURE: 138960 0 0 0 0 0 0 0 0 0 PRESSAVG: 138960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 138960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 138960 CPU: 557.244, 0.00395315/step Wall: 557.244, 0.00395315/step, 0.000263544 hours remaining, 109.562500 MB of memory in use. ENERGY: 138960 646.3693 1806.4773 1993.0171 97.0008 -13.9090 -1043.2523 151.7854 0.0000 2604.3057 6241.7943 287.6528 3637.4886 6272.2340 285.3724 PRESSURE: 139000 0 0 0 0 0 0 0 0 0 GPRESSURE: 139000 0 0 0 0 0 0 0 0 0 PRESSAVG: 139000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139000 0 0 0 0 0 0 0 0 0 TIMING: 139000 CPU: 557.402, 0.00395785/step Wall: 557.402, 0.00395785/step, 0.000219881 hours remaining, 109.562500 MB of memory in use. ENERGY: 139000 647.4747 1800.2189 2017.0380 100.4921 -14.2136 -1052.8448 156.1615 0.0000 2591.1871 6245.5140 286.2038 3654.3268 6277.9928 285.8673 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 139000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 139000 WRITING COORDINATES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 139000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 139040 0 0 0 0 0 0 0 0 0 GPRESSURE: 139040 0 0 0 0 0 0 0 0 0 PRESSAVG: 139040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139040 0 0 0 0 0 0 0 0 0 TIMING: 139040 CPU: 557.6, 0.00494902/step Wall: 557.6, 0.00494902/step, 0.000219957 hours remaining, 109.562500 MB of memory in use. ENERGY: 139040 647.1959 1843.6934 1987.2245 102.8319 -14.6025 -1068.8365 169.0092 0.0000 2571.2127 6237.7284 283.9976 3666.5157 6271.6278 286.7870 PRESSURE: 139080 0 0 0 0 0 0 0 0 0 GPRESSURE: 139080 0 0 0 0 0 0 0 0 0 PRESSAVG: 139080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139080 0 0 0 0 0 0 0 0 0 TIMING: 139080 CPU: 557.758, 0.00395093/step Wall: 557.758, 0.00395093/step, 0.000131698 hours remaining, 109.562500 MB of memory in use. ENERGY: 139080 623.3889 1844.1611 2002.0557 89.8347 -14.1926 -1031.3539 153.6556 0.0000 2564.7767 6232.3261 283.2867 3667.5494 6261.5739 283.6229 PRESSURE: 139120 0 0 0 0 0 0 0 0 0 GPRESSURE: 139120 0 0 0 0 0 0 0 0 0 PRESSAVG: 139120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139120 0 0 0 0 0 0 0 0 0 TIMING: 139120 CPU: 557.916, 0.00395227/step Wall: 557.916, 0.00395227/step, 8.78282e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 139120 587.9937 1823.8805 2014.3148 106.4899 -15.3187 -1058.5312 134.4940 0.0000 2616.0821 6209.4052 288.9536 3593.3231 6243.0812 286.6510 PRESSURE: 139160 0 0 0 0 0 0 0 0 0 GPRESSURE: 139160 0 0 0 0 0 0 0 0 0 PRESSAVG: 139160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139160 0 0 0 0 0 0 0 0 0 TIMING: 139160 CPU: 558.075, 0.00398003/step Wall: 558.075, 0.00398003/step, 4.42225e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 139160 635.0722 1824.8564 1991.0135 93.0293 -16.4214 -1053.5784 149.9618 0.0000 2564.1816 6188.1151 283.2210 3623.9335 6217.0664 285.7994 PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 PRESSAVG: 139200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139200 0 0 0 0 0 0 0 0 0 TIMING: 139200 CPU: 558.233, 0.00395295/step Wall: 558.233, 0.00395295/step, 0 hours remaining, 109.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139200 625.1352 1812.3333 2004.5424 101.7906 -14.5397 -1047.4330 159.0949 0.0000 2525.6881 6166.6117 278.9693 3640.9236 6198.3594 282.8316 TCL: Setting parameter langevintemp to 291 TCL: Running for 600 steps PRESSURE: 139200 0 0 0 0 0 0 0 0 0 GPRESSURE: 139200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139200 625.1352 1812.3333 2004.5424 101.7906 -14.5397 -1047.4330 159.0949 0.0000 2525.6492 6166.5728 278.9650 3640.9236 6197.5250 278.9650 PRESSURE: 139240 0 0 0 0 0 0 0 0 0 GPRESSURE: 139240 0 0 0 0 0 0 0 0 0 PRESSAVG: 139240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139240 CPU: 558.397, 0.00395287/step Wall: 558.397, 0.00395287/step, 0.000614891 hours remaining, 109.562500 MB of memory in use. ENERGY: 139240 628.7804 1791.1336 1991.6375 94.4949 -15.3192 -1077.8550 160.0442 0.0000 2605.7117 6178.6280 287.8081 3572.9164 6211.7826 282.4744 PRESSURE: 139280 0 0 0 0 0 0 0 0 0 GPRESSURE: 139280 0 0 0 0 0 0 0 0 0 PRESSAVG: 139280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139280 CPU: 558.555, 0.00395638/step Wall: 558.555, 0.00395638/step, 0.000571477 hours remaining, 109.562500 MB of memory in use. ENERGY: 139280 617.0564 1825.7581 1995.9886 104.1849 -15.2376 -1060.6196 149.0024 0.0000 2539.4148 6155.5480 280.4854 3616.1332 6187.7254 283.7613 PRESSURE: 139320 0 0 0 0 0 0 0 0 0 GPRESSURE: 139320 0 0 0 0 0 0 0 0 0 PRESSAVG: 139320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139320 CPU: 558.713, 0.00395365/step Wall: 558.713, 0.00395365/step, 0.000527153 hours remaining, 109.562500 MB of memory in use. ENERGY: 139320 627.3195 1778.6468 2012.5135 99.5571 -14.9342 -1052.4240 161.2276 0.0000 2554.2864 6166.1928 282.1281 3611.9064 6196.1557 283.5912 PRESSURE: 139360 0 0 0 0 0 0 0 0 0 GPRESSURE: 139360 0 0 0 0 0 0 0 0 0 PRESSAVG: 139360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139360 CPU: 558.872, 0.00395338/step Wall: 558.872, 0.00395338/step, 0.000483191 hours remaining, 109.562500 MB of memory in use. ENERGY: 139360 607.5157 1825.7072 1994.5242 111.5796 -15.8527 -1038.6163 166.4420 0.0000 2505.9663 6157.2660 276.7910 3651.2997 6186.4865 281.7570 PRESSURE: 139400 0 0 0 0 0 0 0 0 0 GPRESSURE: 139400 0 0 0 0 0 0 0 0 0 PRESSAVG: 139400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139400 CPU: 559.03, 0.00395475/step Wall: 559.03, 0.00395475/step, 0.000439417 hours remaining, 109.562500 MB of memory in use. ENERGY: 139400 640.2131 1829.2273 1994.8811 98.5366 -16.1299 -1073.5252 158.7087 0.0000 2525.3216 6157.2333 278.9288 3631.9118 6183.1970 281.4268 PRESSURE: 139440 0 0 0 0 0 0 0 0 0 GPRESSURE: 139440 0 0 0 0 0 0 0 0 0 PRESSAVG: 139440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139440 CPU: 559.189, 0.0039812/step Wall: 559.189, 0.0039812/step, 0.00039812 hours remaining, 109.562500 MB of memory in use. ENERGY: 139440 630.6673 1826.4501 1991.5699 105.9317 -15.6154 -1032.7920 146.3561 0.0000 2499.2131 6151.7810 276.0451 3652.5679 6182.9628 283.2908 PRESSURE: 139480 0 0 0 0 0 0 0 0 0 GPRESSURE: 139480 0 0 0 0 0 0 0 0 0 PRESSAVG: 139480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139480 CPU: 559.347, 0.00395182/step Wall: 559.347, 0.00395182/step, 0.000351273 hours remaining, 109.562500 MB of memory in use. ENERGY: 139480 659.1333 1806.2787 2014.0155 96.1814 -15.7665 -1079.3893 158.3577 0.0000 2509.8205 6148.6314 277.2167 3638.8109 6177.2357 282.1832 PRESSURE: 139520 0 0 0 0 0 0 0 0 0 GPRESSURE: 139520 0 0 0 0 0 0 0 0 0 PRESSAVG: 139520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139520 CPU: 559.505, 0.0039549/step Wall: 559.505, 0.0039549/step, 0.000307603 hours remaining, 109.562500 MB of memory in use. ENERGY: 139520 618.3402 1844.0096 2033.5357 105.8028 -16.2458 -1088.4694 161.8189 0.0000 2513.2561 6172.0480 277.5961 3658.7920 6202.7584 280.8157 PRESSURE: 139560 0 0 0 0 0 0 0 0 0 GPRESSURE: 139560 0 0 0 0 0 0 0 0 0 PRESSAVG: 139560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139560 CPU: 559.664, 0.00395508/step Wall: 559.664, 0.00395508/step, 0.000263672 hours remaining, 109.562500 MB of memory in use. ENERGY: 139560 630.5216 1801.5634 2000.5321 102.7124 -16.0975 -1045.7217 152.6859 0.0000 2547.1686 6173.3649 281.3419 3626.1963 6204.8709 281.9927 PRESSURE: 139600 0 0 0 0 0 0 0 0 0 GPRESSURE: 139600 0 0 0 0 0 0 0 0 0 PRESSAVG: 139600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139600 0 0 0 0 0 0 0 0 0 TIMING: 139600 CPU: 559.822, 0.0039521/step Wall: 559.822, 0.0039521/step, 0.000219561 hours remaining, 109.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 139600 638.1155 1805.2456 2023.0223 93.8454 -15.1966 -1083.0596 149.9182 0.0000 2549.9810 6161.8719 281.6525 3611.8909 6195.1062 282.3457 PRESSURE: 139640 0 0 0 0 0 0 0 0 0 GPRESSURE: 139640 0 0 0 0 0 0 0 0 0 PRESSAVG: 139640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139640 0 0 0 0 0 0 0 0 0 TIMING: 139640 CPU: 559.98, 0.00395605/step Wall: 559.98, 0.00395605/step, 0.000175824 hours remaining, 109.562500 MB of memory in use. ENERGY: 139640 635.6335 1767.0484 2018.8436 99.8027 -14.7820 -1056.4845 142.1265 0.0000 2584.4106 6176.5988 285.4554 3592.1882 6207.9717 281.3563 PRESSURE: 139680 0 0 0 0 0 0 0 0 0 GPRESSURE: 139680 0 0 0 0 0 0 0 0 0 PRESSAVG: 139680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139680 0 0 0 0 0 0 0 0 0 TIMING: 139680 CPU: 560.139, 0.00397015/step Wall: 560.139, 0.00397015/step, 0.000132338 hours remaining, 109.562500 MB of memory in use. ENERGY: 139680 637.3926 1766.3823 1988.7114 109.1091 -15.6746 -1044.4664 158.0205 0.0000 2594.2865 6193.7615 286.5462 3599.4749 6224.7713 284.5117 PRESSURE: 139720 0 0 0 0 0 0 0 0 0 GPRESSURE: 139720 0 0 0 0 0 0 0 0 0 PRESSAVG: 139720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139720 0 0 0 0 0 0 0 0 0 TIMING: 139720 CPU: 560.297, 0.00395045/step Wall: 560.297, 0.00395045/step, 8.77877e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 139720 640.1563 1778.0457 2017.0783 100.7296 -15.7242 -1071.0817 163.9658 0.0000 2590.6660 6203.8358 286.1463 3613.1698 6237.0837 284.4505 PRESSURE: 139760 0 0 0 0 0 0 0 0 0 GPRESSURE: 139760 0 0 0 0 0 0 0 0 0 PRESSAVG: 139760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139760 0 0 0 0 0 0 0 0 0 TIMING: 139760 CPU: 560.455, 0.00395325/step Wall: 560.455, 0.00395325/step, 4.3925e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 139760 638.8854 1794.7738 2032.4267 103.2455 -15.4030 -1051.5631 169.2776 0.0000 2585.0062 6256.6491 285.5211 3671.6429 6288.0620 285.8149 PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 PRESSAVG: 139800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139800 0 0 0 0 0 0 0 0 0 TIMING: 139800 CPU: 560.613, 0.00395212/step Wall: 560.613, 0.00395212/step, 0 hours remaining, 109.562500 MB of memory in use. ENERGY: 139800 604.5865 1819.1020 2015.0828 94.2650 -15.1143 -1050.6011 157.4204 0.0000 2617.2430 6241.9843 289.0818 3624.7412 6274.0074 285.7031 TCL: Setting parameter langevintemp to 292 TCL: Running for 600 steps PRESSURE: 139800 0 0 0 0 0 0 0 0 0 GPRESSURE: 139800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 139800 604.5865 1819.1020 2015.0828 94.2650 -15.1143 -1050.6011 157.4204 0.0000 2617.1997 6241.9409 289.0770 3624.7412 6273.1185 289.0770 PRESSURE: 139840 0 0 0 0 0 0 0 0 0 GPRESSURE: 139840 0 0 0 0 0 0 0 0 0 PRESSAVG: 139840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139840 CPU: 560.777, 0.00394892/step Wall: 560.776, 0.00394892/step, 0.000614277 hours remaining, 109.562500 MB of memory in use. ENERGY: 139840 638.1194 1819.5473 1993.6202 87.2956 -16.1752 -1045.6281 155.9913 0.0000 2612.6951 6245.4657 288.5795 3632.7706 6277.3477 285.4019 PRESSURE: 139880 0 0 0 0 0 0 0 0 0 GPRESSURE: 139880 0 0 0 0 0 0 0 0 0 PRESSAVG: 139880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139880 CPU: 560.935, 0.00395243/step Wall: 560.935, 0.00395243/step, 0.000570906 hours remaining, 109.562500 MB of memory in use. ENERGY: 139880 608.5404 1872.1431 1972.1861 103.9626 -16.5481 -1026.8567 165.9863 0.0000 2568.5271 6247.9408 283.7010 3679.4137 6280.0773 288.1027 PRESSURE: 139920 0 0 0 0 0 0 0 0 0 GPRESSURE: 139920 0 0 0 0 0 0 0 0 0 PRESSAVG: 139920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139920 CPU: 561.094, 0.00397457/step Wall: 561.094, 0.00397457/step, 0.000529943 hours remaining, 109.562500 MB of memory in use. ENERGY: 139920 599.2054 1815.1056 2015.6911 101.3546 -14.7350 -1046.6640 165.6787 0.0000 2583.3479 6218.9844 285.3380 3635.6364 6249.3145 285.3833 PRESSURE: 139960 0 0 0 0 0 0 0 0 0 GPRESSURE: 139960 0 0 0 0 0 0 0 0 0 PRESSAVG: 139960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 139960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 139960 CPU: 561.252, 0.00395485/step Wall: 561.252, 0.00395485/step, 0.000483371 hours remaining, 109.562500 MB of memory in use. ENERGY: 139960 639.5037 1795.0851 2042.2343 101.3826 -15.4730 -1053.4281 170.8470 0.0000 2534.4693 6214.6209 279.9392 3680.1516 6246.1432 282.8068 PRESSURE: 140000 0 0 0 0 0 0 0 0 0 GPRESSURE: 140000 0 0 0 0 0 0 0 0 0 PRESSAVG: 140000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140000 CPU: 561.41, 0.00395578/step Wall: 561.41, 0.00395575/step, 0.000439528 hours remaining, 109.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140000 617.2598 1801.1700 2022.4455 108.0042 -14.8573 -1054.8862 166.6833 0.0000 2584.2534 6230.0727 285.4380 3645.8193 6259.8079 284.8274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 140040 0 0 0 0 0 0 0 0 0 GPRESSURE: 140040 0 0 0 0 0 0 0 0 0 PRESSAVG: 140040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140040 CPU: 561.602, 0.0047879/step Wall: 561.602, 0.00478792/step, 0.000478792 hours remaining, 109.562500 MB of memory in use. ENERGY: 140040 626.3323 1849.6490 1993.2960 110.3170 -16.5541 -1060.8195 160.5759 0.0000 2579.3251 6242.1216 284.8936 3662.7965 6272.6848 286.0667 LDB: ============= START OF LOAD BALANCING ============== 564.104 LDB: ============== END OF LOAD BALANCING =============== 564.104 LDB: =============== DONE WITH MIGRATION ================ 564.104 PRESSURE: 140080 0 0 0 0 0 0 0 0 0 GPRESSURE: 140080 0 0 0 0 0 0 0 0 0 PRESSAVG: 140080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140080 CPU: 561.76, 0.00395738/step Wall: 561.76, 0.00395738/step, 0.000351767 hours remaining, 109.562500 MB of memory in use. ENERGY: 140080 632.0160 1840.2228 2012.5545 104.7362 -15.7126 -1045.1003 160.0178 0.0000 2549.3769 6238.1113 281.5858 3688.7343 6269.6401 285.3949 PRESSURE: 140120 0 0 0 0 0 0 0 0 0 GPRESSURE: 140120 0 0 0 0 0 0 0 0 0 PRESSAVG: 140120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140120 CPU: 561.918, 0.00395882/step Wall: 561.918, 0.00395882/step, 0.000307908 hours remaining, 109.562500 MB of memory in use. ENERGY: 140120 655.5850 1788.8535 2013.3791 104.8265 -15.8120 -1079.9117 168.6596 0.0000 2589.6392 6225.2192 286.0329 3635.5800 6255.8552 287.0404 PRESSURE: 140160 0 0 0 0 0 0 0 0 0 GPRESSURE: 140160 0 0 0 0 0 0 0 0 0 PRESSAVG: 140160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140160 CPU: 562.077, 0.00398083/step Wall: 562.077, 0.0039808/step, 0.000265387 hours remaining, 109.562500 MB of memory in use. ENERGY: 140160 632.0111 1794.3308 2014.8312 105.5868 -15.0436 -1054.3835 162.4801 0.0000 2575.6577 6215.4706 284.4886 3639.8129 6247.7355 285.8613 LDB: ============= START OF LOAD BALANCING ============== 564.501 LDB: ============== END OF LOAD BALANCING =============== 564.501 LDB: =============== DONE WITH MIGRATION ================ 564.501 PRESSURE: 140200 0 0 0 0 0 0 0 0 0 GPRESSURE: 140200 0 0 0 0 0 0 0 0 0 PRESSAVG: 140200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140200 0 0 0 0 0 0 0 0 0 TIMING: 140200 CPU: 562.236, 0.00395603/step Wall: 562.236, 0.00395605/step, 0.000219781 hours remaining, 109.562500 MB of memory in use. ENERGY: 140200 632.6941 1827.4865 1996.1432 103.3833 -17.0276 -1052.9092 145.9645 0.0000 2595.0467 6230.7815 286.6301 3635.7348 6260.8692 286.7453 PRESSURE: 140240 0 0 0 0 0 0 0 0 0 GPRESSURE: 140240 0 0 0 0 0 0 0 0 0 PRESSAVG: 140240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140240 0 0 0 0 0 0 0 0 0 TIMING: 140240 CPU: 562.394, 0.00395035/step Wall: 562.394, 0.00395035/step, 0.000175571 hours remaining, 109.562500 MB of memory in use. ENERGY: 140240 623.2991 1829.4335 2027.4639 100.7027 -16.1554 -1039.3337 155.2856 0.0000 2567.0628 6247.7586 283.5392 3680.6957 6275.3795 284.8291 PRESSURE: 140280 0 0 0 0 0 0 0 0 0 GPRESSURE: 140280 0 0 0 0 0 0 0 0 0 PRESSAVG: 140280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140280 0 0 0 0 0 0 0 0 0 TIMING: 140280 CPU: 562.552, 0.00395589/step Wall: 562.552, 0.00395589/step, 0.000131863 hours remaining, 109.562500 MB of memory in use. ENERGY: 140280 621.5822 1839.4875 2024.5092 92.4050 -16.5184 -1026.9873 156.7049 0.0000 2551.2421 6242.4252 281.7918 3691.1831 6273.8695 284.1072 PRESSURE: 140320 0 0 0 0 0 0 0 0 0 GPRESSURE: 140320 0 0 0 0 0 0 0 0 0 PRESSAVG: 140320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140320 0 0 0 0 0 0 0 0 0 TIMING: 140320 CPU: 562.71, 0.00395338/step Wall: 562.71, 0.00395338/step, 8.78529e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 140320 639.7911 1786.5330 1990.0662 92.8434 -16.7691 -1019.3210 141.9804 0.0000 2609.9940 6225.1178 288.2811 3615.1238 6258.2386 284.6144 PRESSURE: 140360 0 0 0 0 0 0 0 0 0 GPRESSURE: 140360 0 0 0 0 0 0 0 0 0 PRESSAVG: 140360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140360 0 0 0 0 0 0 0 0 0 TIMING: 140360 CPU: 562.868, 0.00395373/step Wall: 562.868, 0.00395373/step, 4.39303e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 140360 619.7545 1813.2259 1987.2775 97.4418 -16.2742 -1039.2655 152.4786 0.0000 2628.6262 6243.2647 290.3391 3614.6385 6277.0807 286.9622 PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 PRESSAVG: 140400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140400 0 0 0 0 0 0 0 0 0 TIMING: 140400 CPU: 563.026, 0.0039491/step Wall: 563.026, 0.0039491/step, 0 hours remaining, 109.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140400 630.6420 1779.5828 2000.6216 107.8762 -15.9662 -1035.3417 161.3504 0.0000 2610.3692 6239.1343 288.3226 3628.7650 6269.8136 287.5952 TCL: Setting parameter langevintemp to 293 TCL: Running for 600 steps PRESSURE: 140400 0 0 0 0 0 0 0 0 0 GPRESSURE: 140400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140400 630.6420 1779.5828 2000.6216 107.8762 -15.9662 -1035.3417 161.3504 0.0000 2610.3257 6239.0908 288.3177 3628.7650 6271.5453 288.3177 PRESSURE: 140440 0 0 0 0 0 0 0 0 0 GPRESSURE: 140440 0 0 0 0 0 0 0 0 0 PRESSAVG: 140440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140440 CPU: 563.191, 0.00396872/step Wall: 563.191, 0.00396872/step, 0.000617357 hours remaining, 109.562500 MB of memory in use. ENERGY: 140440 631.2067 1798.1684 2010.9307 99.4985 -15.9599 -1067.2434 158.6991 0.0000 2641.1414 6256.4414 291.7214 3615.3000 6291.4223 286.0252 PRESSURE: 140480 0 0 0 0 0 0 0 0 0 GPRESSURE: 140480 0 0 0 0 0 0 0 0 0 PRESSAVG: 140480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140480 CPU: 563.349, 0.00396195/step Wall: 563.349, 0.00396195/step, 0.000572282 hours remaining, 109.562500 MB of memory in use. ENERGY: 140480 628.0792 1804.5466 2008.0803 110.1391 -16.0249 -1044.1135 147.8761 0.0000 2634.0772 6272.6602 290.9412 3638.5830 6305.1903 286.6506 PRESSURE: 140520 0 0 0 0 0 0 0 0 0 GPRESSURE: 140520 0 0 0 0 0 0 0 0 0 PRESSAVG: 140520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140520 CPU: 563.507, 0.00395823/step Wall: 563.507, 0.00395823/step, 0.000527763 hours remaining, 109.562500 MB of memory in use. ENERGY: 140520 639.2920 1843.1210 2011.7923 99.2985 -16.1545 -1039.1726 146.1714 0.0000 2595.0083 6279.3564 286.6259 3684.3480 6312.0364 288.0050 PRESSURE: 140560 0 0 0 0 0 0 0 0 0 GPRESSURE: 140560 0 0 0 0 0 0 0 0 0 PRESSAVG: 140560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140560 CPU: 563.666, 0.00395403/step Wall: 563.666, 0.00395403/step, 0.00048327 hours remaining, 109.562500 MB of memory in use. ENERGY: 140560 654.3260 1821.0870 2020.2778 95.3653 -16.1804 -1029.3236 146.7002 0.0000 2581.5716 6273.8238 285.1418 3692.2523 6301.4135 287.9219 PRESSURE: 140600 0 0 0 0 0 0 0 0 0 GPRESSURE: 140600 0 0 0 0 0 0 0 0 0 PRESSAVG: 140600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140600 CPU: 563.824, 0.00395283/step Wall: 563.824, 0.00395283/step, 0.000439203 hours remaining, 109.562500 MB of memory in use. ENERGY: 140600 657.1322 1893.6111 2016.6978 105.5960 -16.6266 -1068.5698 142.9928 0.0000 2552.3226 6283.1561 281.9111 3730.8335 6312.0450 288.4283 PRESSURE: 140640 0 0 0 0 0 0 0 0 0 GPRESSURE: 140640 0 0 0 0 0 0 0 0 0 PRESSAVG: 140640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140640 CPU: 563.982, 0.00395257/step Wall: 563.982, 0.00395257/step, 0.000395257 hours remaining, 109.562500 MB of memory in use. ENERGY: 140640 641.6140 1859.8278 2002.5625 96.8179 -16.3821 -1027.0471 147.1368 0.0000 2581.4100 6285.9398 285.1239 3704.5297 6318.2225 288.0541 PRESSURE: 140680 0 0 0 0 0 0 0 0 0 GPRESSURE: 140680 0 0 0 0 0 0 0 0 0 PRESSAVG: 140680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140680 CPU: 564.141, 0.0039758/step Wall: 564.141, 0.0039758/step, 0.000353404 hours remaining, 109.562500 MB of memory in use. ENERGY: 140680 641.3059 1872.7715 1996.7260 114.3553 -17.0527 -1068.5093 156.0006 0.0000 2579.5356 6275.1330 284.9169 3695.5974 6307.0229 287.8130 PRESSURE: 140720 0 0 0 0 0 0 0 0 0 GPRESSURE: 140720 0 0 0 0 0 0 0 0 0 PRESSAVG: 140720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140720 CPU: 564.299, 0.00395188/step Wall: 564.299, 0.00395188/step, 0.000307368 hours remaining, 109.562500 MB of memory in use. ENERGY: 140720 630.4530 1803.1885 2029.9526 108.0559 -15.5602 -1071.7976 167.1509 0.0000 2630.7210 6282.1640 290.5705 3651.4430 6312.9043 287.7012 PRESSURE: 140760 0 0 0 0 0 0 0 0 0 GPRESSURE: 140760 0 0 0 0 0 0 0 0 0 PRESSAVG: 140760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 140760 CPU: 564.457, 0.00395245/step Wall: 564.457, 0.00395245/step, 0.000263497 hours remaining, 109.562500 MB of memory in use. ENERGY: 140760 650.9796 1789.7892 1986.9222 98.1068 -15.5244 -1045.6009 149.9192 0.0000 2653.1170 6267.7088 293.0442 3614.5918 6299.7979 288.4406 PRESSURE: 140800 0 0 0 0 0 0 0 0 0 GPRESSURE: 140800 0 0 0 0 0 0 0 0 0 PRESSAVG: 140800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140800 0 0 0 0 0 0 0 0 0 TIMING: 140800 CPU: 564.615, 0.00395553/step Wall: 564.615, 0.00395553/step, 0.000219751 hours remaining, 109.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 140800 659.3387 1853.1142 1992.4564 103.0655 -15.7771 -1043.1289 138.0567 0.0000 2597.9789 6285.1043 286.9540 3687.1255 6313.1078 287.9606 PRESSURE: 140840 0 0 0 0 0 0 0 0 0 GPRESSURE: 140840 0 0 0 0 0 0 0 0 0 PRESSAVG: 140840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140840 0 0 0 0 0 0 0 0 0 TIMING: 140840 CPU: 564.773, 0.00395317/step Wall: 564.773, 0.00395317/step, 0.000175696 hours remaining, 109.562500 MB of memory in use. ENERGY: 140840 645.6092 1882.9308 2033.3011 102.9696 -14.4440 -1077.0334 152.7575 0.0000 2585.0331 6311.1237 285.5241 3726.0907 6341.5332 291.1692 PRESSURE: 140880 0 0 0 0 0 0 0 0 0 GPRESSURE: 140880 0 0 0 0 0 0 0 0 0 PRESSAVG: 140880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140880 0 0 0 0 0 0 0 0 0 TIMING: 140880 CPU: 564.931, 0.00395265/step Wall: 564.931, 0.00395265/step, 0.000131755 hours remaining, 109.562500 MB of memory in use. ENERGY: 140880 689.7362 1859.8350 2011.7454 108.8155 -14.6470 -1077.4180 153.4813 0.0000 2586.3389 6317.8871 285.6683 3731.5482 6346.6412 289.4509 PRESSURE: 140920 0 0 0 0 0 0 0 0 0 GPRESSURE: 140920 0 0 0 0 0 0 0 0 0 PRESSAVG: 140920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140920 0 0 0 0 0 0 0 0 0 TIMING: 140920 CPU: 565.09, 0.0039753/step Wall: 565.09, 0.0039753/step, 8.834e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 140920 614.2971 1853.5853 2021.3509 111.7757 -15.4919 -1066.3050 144.7683 0.0000 2626.2274 6290.2077 290.0741 3663.9802 6325.0691 288.9417 PRESSURE: 140960 0 0 0 0 0 0 0 0 0 GPRESSURE: 140960 0 0 0 0 0 0 0 0 0 PRESSAVG: 140960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 140960 0 0 0 0 0 0 0 0 0 TIMING: 140960 CPU: 565.249, 0.0039528/step Wall: 565.249, 0.00395277/step, 4.39197e-05 hours remaining, 109.562500 MB of memory in use. ENERGY: 140960 635.0076 1777.2394 2027.3893 104.3370 -15.7264 -1030.6261 154.3009 0.0000 2634.4453 6286.3670 290.9818 3651.9217 6321.8537 288.7772 PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 PRESSAVG: 141000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141000 0 0 0 0 0 0 0 0 0 TIMING: 141000 CPU: 565.407, 0.00394935/step Wall: 565.407, 0.00394938/step, 0 hours remaining, 109.640625 MB of memory in use. ENERGY: 141000 645.3299 1842.5305 2019.7458 88.4773 -14.4628 -1058.7259 146.3688 0.0000 2595.9948 6265.2585 286.7349 3669.2637 6295.7647 287.2262 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 141000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 141000 WRITING COORDINATES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 141000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 294 TCL: Running for 600 steps PRESSURE: 141000 0 0 0 0 0 0 0 0 0 GPRESSURE: 141000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 141000 645.3299 1842.5305 2019.7458 88.4773 -14.4628 -1058.7259 146.3688 0.0000 2595.9557 6265.2194 286.7305 3669.2637 6297.4425 286.7305 PRESSURE: 141040 0 0 0 0 0 0 0 0 0 GPRESSURE: 141040 0 0 0 0 0 0 0 0 0 PRESSAVG: 141040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141040 CPU: 565.607, 0.00396042/step Wall: 565.607, 0.00396042/step, 0.000616066 hours remaining, 109.640625 MB of memory in use. ENERGY: 141040 620.6659 1789.6961 2010.3719 110.0307 -13.9875 -1047.0245 158.6802 0.0000 2642.6960 6271.1288 291.8931 3628.4328 6305.3469 288.4756 PRESSURE: 141080 0 0 0 0 0 0 0 0 0 GPRESSURE: 141080 0 0 0 0 0 0 0 0 0 PRESSAVG: 141080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141080 CPU: 565.765, 0.00395242/step Wall: 565.765, 0.0039524/step, 0.000570902 hours remaining, 109.640625 MB of memory in use. ENERGY: 141080 639.9912 1786.4110 2011.8222 95.4963 -14.6993 -1050.7151 157.0207 0.0000 2644.4697 6269.7966 292.0890 3625.3269 6303.4847 287.0574 PRESSURE: 141120 0 0 0 0 0 0 0 0 0 GPRESSURE: 141120 0 0 0 0 0 0 0 0 0 PRESSAVG: 141120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141120 CPU: 565.923, 0.00395503/step Wall: 565.923, 0.00395505/step, 0.000527341 hours remaining, 109.640625 MB of memory in use. ENERGY: 141120 645.2187 1793.9283 2028.4228 94.3510 -15.6932 -1092.4700 141.6277 0.0000 2666.2001 6261.5855 294.4892 3595.3854 6292.9592 288.2335 PRESSURE: 141160 0 0 0 0 0 0 0 0 0 GPRESSURE: 141160 0 0 0 0 0 0 0 0 0 PRESSAVG: 141160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141160 CPU: 566.082, 0.00397087/step Wall: 566.082, 0.00397087/step, 0.000485329 hours remaining, 109.640625 MB of memory in use. ENERGY: 141160 647.9560 1815.1891 2018.2759 103.6474 -16.2928 -1031.8683 142.1926 0.0000 2565.9220 6245.0219 283.4132 3679.0999 6276.5473 286.8083 PRESSURE: 141200 0 0 0 0 0 0 0 0 0 GPRESSURE: 141200 0 0 0 0 0 0 0 0 0 PRESSAVG: 141200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141200 CPU: 566.24, 0.00395228/step Wall: 566.24, 0.00395228/step, 0.000439142 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141200 657.4781 1808.8792 1987.6642 111.5352 -15.9386 -1060.0968 150.9827 0.0000 2608.5926 6249.0966 288.1263 3640.5040 6283.2852 287.2397 PRESSURE: 141240 0 0 0 0 0 0 0 0 0 GPRESSURE: 141240 0 0 0 0 0 0 0 0 0 PRESSAVG: 141240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141240 CPU: 566.398, 0.003952/step Wall: 566.398, 0.003952/step, 0.0003952 hours remaining, 109.640625 MB of memory in use. ENERGY: 141240 662.7508 1809.3881 2011.0023 97.0331 -16.0256 -1078.2162 151.8078 0.0000 2591.0489 6228.7894 286.1886 3637.7405 6261.0719 285.4918 PRESSURE: 141280 0 0 0 0 0 0 0 0 0 GPRESSURE: 141280 0 0 0 0 0 0 0 0 0 PRESSAVG: 141280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141280 CPU: 566.557, 0.00395785/step Wall: 566.557, 0.00395785/step, 0.000351809 hours remaining, 109.640625 MB of memory in use. ENERGY: 141280 654.0755 1841.8740 2002.3477 102.1246 -15.3663 -1060.5342 147.3596 0.0000 2574.2403 6246.1213 284.3320 3671.8809 6279.0228 286.3836 PRESSURE: 141320 0 0 0 0 0 0 0 0 0 GPRESSURE: 141320 0 0 0 0 0 0 0 0 0 PRESSAVG: 141320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141320 CPU: 566.715, 0.00395238/step Wall: 566.715, 0.00395238/step, 0.000307407 hours remaining, 109.640625 MB of memory in use. ENERGY: 141320 661.5833 1817.0790 1995.1471 101.8803 -15.8400 -1069.4898 143.0078 0.0000 2591.7477 6225.1153 286.2657 3633.3677 6257.4595 285.2045 PRESSURE: 141360 0 0 0 0 0 0 0 0 0 GPRESSURE: 141360 0 0 0 0 0 0 0 0 0 PRESSAVG: 141360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141360 CPU: 566.873, 0.00395465/step Wall: 566.873, 0.00395465/step, 0.000263643 hours remaining, 109.640625 MB of memory in use. ENERGY: 141360 625.1406 1793.6426 2009.2099 107.2632 -16.1896 -1033.7056 146.8437 0.0000 2588.1287 6220.3335 285.8660 3632.2048 6254.2307 287.2028 PRESSURE: 141400 0 0 0 0 0 0 0 0 0 GPRESSURE: 141400 0 0 0 0 0 0 0 0 0 PRESSAVG: 141400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141400 0 0 0 0 0 0 0 0 0 TIMING: 141400 CPU: 567.031, 0.003955/step Wall: 567.031, 0.003955/step, 0.000219722 hours remaining, 109.640625 MB of memory in use. ENERGY: 141400 645.8222 1800.1665 2002.3389 111.4336 -14.8644 -1046.4626 149.6639 0.0000 2597.9102 6246.0083 286.9464 3648.0980 6277.4475 285.8522 PRESSURE: 141440 0 0 0 0 0 0 0 0 0 GPRESSURE: 141440 0 0 0 0 0 0 0 0 0 PRESSAVG: 141440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141440 0 0 0 0 0 0 0 0 0 TIMING: 141440 CPU: 567.19, 0.00397535/step Wall: 567.19, 0.00397535/step, 0.000176682 hours remaining, 109.640625 MB of memory in use. ENERGY: 141440 638.6823 1857.4756 1995.9863 98.3038 -15.1921 -1065.2096 160.3108 0.0000 2580.5165 6250.8735 285.0252 3670.3571 6284.6798 285.6631 PRESSURE: 141480 0 0 0 0 0 0 0 0 0 GPRESSURE: 141480 0 0 0 0 0 0 0 0 0 PRESSAVG: 141480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141480 0 0 0 0 0 0 0 0 0 TIMING: 141480 CPU: 567.348, 0.00395565/step Wall: 567.348, 0.00395565/step, 0.000131855 hours remaining, 109.640625 MB of memory in use. ENERGY: 141480 644.3587 1831.3248 1998.0674 101.0298 -16.1339 -1045.7375 164.5346 0.0000 2604.9104 6282.3543 287.7196 3677.4439 6311.8041 286.8484 PRESSURE: 141520 0 0 0 0 0 0 0 0 0 GPRESSURE: 141520 0 0 0 0 0 0 0 0 0 PRESSAVG: 141520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141520 0 0 0 0 0 0 0 0 0 TIMING: 141520 CPU: 567.507, 0.00395657/step Wall: 567.507, 0.00395657/step, 8.79239e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 141520 620.1034 1848.8443 2019.8065 93.4844 -15.7849 -1055.9447 160.5160 0.0000 2600.1071 6271.1321 287.1891 3671.0249 6303.4761 288.6102 PRESSURE: 141560 0 0 0 0 0 0 0 0 0 GPRESSURE: 141560 0 0 0 0 0 0 0 0 0 PRESSAVG: 141560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141560 0 0 0 0 0 0 0 0 0 TIMING: 141560 CPU: 567.665, 0.00395165/step Wall: 567.665, 0.00395165/step, 4.39072e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 141560 617.3720 1865.2438 2021.6145 98.6407 -14.9866 -1054.5873 159.2966 0.0000 2590.7963 6283.3899 286.1607 3692.5936 6310.8753 287.1239 PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 PRESSAVG: 141600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141600 0 0 0 0 0 0 0 0 0 TIMING: 141600 CPU: 567.823, 0.0039504/step Wall: 567.823, 0.0039504/step, 0 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141600 624.0227 1868.7209 2032.3379 93.7841 -14.8350 -1070.7800 151.1495 0.0000 2595.0158 6279.4159 286.6267 3684.4001 6309.5074 288.3970 TCL: Setting parameter langevintemp to 295 TCL: Running for 600 steps PRESSURE: 141600 0 0 0 0 0 0 0 0 0 GPRESSURE: 141600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 141600 624.0227 1868.7209 2032.3379 93.7841 -14.8350 -1070.7800 151.1495 0.0000 2594.9748 6279.3749 286.6222 3684.4001 6310.2698 286.6222 PRESSURE: 141640 0 0 0 0 0 0 0 0 0 GPRESSURE: 141640 0 0 0 0 0 0 0 0 0 PRESSAVG: 141640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141640 CPU: 567.986, 0.00395115/step Wall: 567.986, 0.00395115/step, 0.000614623 hours remaining, 109.640625 MB of memory in use. ENERGY: 141640 645.3541 1838.7039 2025.7053 99.3837 -14.5124 -1056.1827 155.0596 0.0000 2585.8907 6279.4022 285.6188 3693.5116 6311.3217 288.5037 PRESSURE: 141680 0 0 0 0 0 0 0 0 0 GPRESSURE: 141680 0 0 0 0 0 0 0 0 0 PRESSAVG: 141680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141680 CPU: 568.145, 0.00397405/step Wall: 568.145, 0.00397405/step, 0.000574029 hours remaining, 109.640625 MB of memory in use. ENERGY: 141680 663.6146 1817.9446 2000.7429 86.5181 -15.2142 -1062.0180 163.6880 0.0000 2658.7269 6314.0027 293.6638 3655.2758 6347.6976 289.3046 PRESSURE: 141720 0 0 0 0 0 0 0 0 0 GPRESSURE: 141720 0 0 0 0 0 0 0 0 0 PRESSAVG: 141720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141720 CPU: 568.304, 0.00395507/step Wall: 568.304, 0.00395507/step, 0.000527343 hours remaining, 109.640625 MB of memory in use. ENERGY: 141720 610.1105 1841.3136 2007.5889 115.1111 -15.4105 -1036.9819 158.6942 0.0000 2641.7977 6322.2236 291.7939 3680.4259 6355.2851 290.6581 PRESSURE: 141760 0 0 0 0 0 0 0 0 0 GPRESSURE: 141760 0 0 0 0 0 0 0 0 0 PRESSAVG: 141760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141760 CPU: 568.462, 0.0039559/step Wall: 568.462, 0.0039559/step, 0.000483499 hours remaining, 109.640625 MB of memory in use. ENERGY: 141760 621.8279 1829.5566 2002.6806 101.2416 -15.1433 -1065.5172 159.6893 0.0000 2691.6434 6325.9790 297.2995 3634.3356 6362.4974 293.3604 PRESSURE: 141800 0 0 0 0 0 0 0 0 0 GPRESSURE: 141800 0 0 0 0 0 0 0 0 0 PRESSAVG: 141800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141800 CPU: 568.62, 0.00395758/step Wall: 568.62, 0.00395758/step, 0.000439731 hours remaining, 109.640625 MB of memory in use. ENERGY: 141800 659.9961 1884.2892 2014.2855 105.0102 -15.2071 -1060.3629 167.6917 0.0000 2578.0643 6333.7671 284.7544 3755.7028 6365.4224 290.3656 PRESSURE: 141840 0 0 0 0 0 0 0 0 0 GPRESSURE: 141840 0 0 0 0 0 0 0 0 0 PRESSAVG: 141840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141840 CPU: 568.778, 0.00395605/step Wall: 568.778, 0.00395605/step, 0.000395605 hours remaining, 109.640625 MB of memory in use. ENERGY: 141840 657.0047 1878.8452 1988.3699 103.2452 -16.5479 -1070.2582 155.8861 0.0000 2622.3714 6318.9163 289.6482 3696.5449 6351.0470 292.4847 PRESSURE: 141880 0 0 0 0 0 0 0 0 0 GPRESSURE: 141880 0 0 0 0 0 0 0 0 0 PRESSAVG: 141880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141880 CPU: 568.936, 0.00395493/step Wall: 568.936, 0.00395493/step, 0.000351549 hours remaining, 109.640625 MB of memory in use. ENERGY: 141880 649.6839 1838.5259 2034.4328 106.2724 -15.2497 -1028.5047 164.1167 0.0000 2584.6779 6333.9553 285.4849 3749.2774 6365.2408 291.8424 PRESSURE: 141920 0 0 0 0 0 0 0 0 0 GPRESSURE: 141920 0 0 0 0 0 0 0 0 0 PRESSAVG: 141920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141920 CPU: 569.096, 0.0039783/step Wall: 569.096, 0.0039783/step, 0.000309423 hours remaining, 109.640625 MB of memory in use. ENERGY: 141920 651.5261 1848.8781 2013.0716 104.6958 -15.0822 -1059.2077 152.5846 0.0000 2649.5927 6346.0590 292.6549 3696.4663 6377.4335 290.0741 PRESSURE: 141960 0 0 0 0 0 0 0 0 0 GPRESSURE: 141960 0 0 0 0 0 0 0 0 0 PRESSAVG: 141960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 141960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 141960 CPU: 569.254, 0.00395267/step Wall: 569.254, 0.00395267/step, 0.000263511 hours remaining, 109.640625 MB of memory in use. ENERGY: 141960 639.1156 1828.5033 2022.9750 101.0608 -15.5213 -1024.9656 158.1078 0.0000 2633.3969 6342.6726 290.8660 3709.2756 6375.5371 291.4100 PRESSURE: 142000 0 0 0 0 0 0 0 0 0 GPRESSURE: 142000 0 0 0 0 0 0 0 0 0 PRESSAVG: 142000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142000 0 0 0 0 0 0 0 0 0 TIMING: 142000 CPU: 569.412, 0.00395638/step Wall: 569.412, 0.00395638/step, 0.000219799 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142000 672.5677 1788.7204 2032.2201 105.7457 -16.0009 -1072.0091 162.4003 0.0000 2668.3039 6341.9480 294.7216 3673.6441 6376.1017 291.1595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 142000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 142000 WRITING COORDINATES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 142000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 142040 0 0 0 0 0 0 0 0 0 GPRESSURE: 142040 0 0 0 0 0 0 0 0 0 PRESSAVG: 142040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142040 0 0 0 0 0 0 0 0 0 TIMING: 142040 CPU: 569.603, 0.00476655/step Wall: 569.603, 0.00476655/step, 0.000211847 hours remaining, 109.640625 MB of memory in use. ENERGY: 142040 661.4337 1809.3084 2028.1795 110.1206 -16.7883 -1045.3721 143.3507 0.0000 2629.1912 6319.4237 290.4015 3690.2325 6350.5840 291.6459 PRESSURE: 142080 0 0 0 0 0 0 0 0 0 GPRESSURE: 142080 0 0 0 0 0 0 0 0 0 PRESSAVG: 142080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142080 0 0 0 0 0 0 0 0 0 TIMING: 142080 CPU: 569.761, 0.00395453/step Wall: 569.761, 0.0039545/step, 0.000131817 hours remaining, 109.640625 MB of memory in use. ENERGY: 142080 634.5293 1850.6066 2002.1052 119.6489 -16.3287 -1053.1136 134.9218 0.0000 2643.6637 6316.0333 292.0000 3672.3696 6349.1066 291.0867 PRESSURE: 142120 0 0 0 0 0 0 0 0 0 GPRESSURE: 142120 0 0 0 0 0 0 0 0 0 PRESSAVG: 142120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142120 0 0 0 0 0 0 0 0 0 TIMING: 142120 CPU: 569.919, 0.00395215/step Wall: 569.919, 0.00395218/step, 8.78261e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 142120 646.6911 1799.6483 2012.2930 107.9154 -15.2298 -1032.2304 156.0486 0.0000 2643.6564 6318.7926 291.9992 3675.1361 6351.3182 290.2225 PRESSURE: 142160 0 0 0 0 0 0 0 0 0 GPRESSURE: 142160 0 0 0 0 0 0 0 0 0 PRESSAVG: 142160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142160 0 0 0 0 0 0 0 0 0 TIMING: 142160 CPU: 570.077, 0.0039606/step Wall: 570.077, 0.0039606/step, 4.40067e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 142160 677.5893 1799.4316 1988.9641 100.3141 -14.9910 -1067.2711 161.7620 0.0000 2639.4970 6285.2959 291.5398 3645.7990 6315.3574 289.3005 PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 PRESSAVG: 142200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142200 0 0 0 0 0 0 0 0 0 TIMING: 142200 CPU: 570.236, 0.00396755/step Wall: 570.236, 0.00396755/step, 0 hours remaining, 109.640625 MB of memory in use. ENERGY: 142200 639.2006 1843.4987 2040.1082 102.4095 -15.4735 -1076.5246 168.6628 0.0000 2608.6449 6310.5266 288.1321 3701.8817 6343.0794 287.6494 TCL: Setting parameter langevintemp to 296 TCL: Running for 600 steps PRESSURE: 142200 0 0 0 0 0 0 0 0 0 GPRESSURE: 142200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 142200 639.2006 1843.4987 2040.1082 102.4095 -15.4735 -1076.5246 168.6628 0.0000 2608.6044 6310.4861 288.1276 3701.8817 6342.6740 288.1276 PRESSURE: 142240 0 0 0 0 0 0 0 0 0 GPRESSURE: 142240 0 0 0 0 0 0 0 0 0 PRESSAVG: 142240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142240 CPU: 570.4, 0.00395555/step Wall: 570.4, 0.00395557/step, 0.000615311 hours remaining, 109.640625 MB of memory in use. ENERGY: 142240 645.0497 1843.2442 2011.0478 97.3655 -15.0719 -1075.7335 167.4320 0.0000 2635.3927 6308.7265 291.0865 3673.3337 6340.6494 289.2929 PRESSURE: 142280 0 0 0 0 0 0 0 0 0 GPRESSURE: 142280 0 0 0 0 0 0 0 0 0 PRESSAVG: 142280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142280 CPU: 570.558, 0.00395797/step Wall: 570.558, 0.00395797/step, 0.000571707 hours remaining, 109.640625 MB of memory in use. ENERGY: 142280 671.7545 1853.5909 1999.5838 97.2992 -15.3156 -1031.3446 153.6869 0.0000 2574.1904 6303.4454 284.3265 3729.2551 6333.6119 288.6118 PRESSURE: 142320 0 0 0 0 0 0 0 0 0 GPRESSURE: 142320 0 0 0 0 0 0 0 0 0 PRESSAVG: 142320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142320 CPU: 570.716, 0.00395298/step Wall: 570.716, 0.00395298/step, 0.000527064 hours remaining, 109.640625 MB of memory in use. ENERGY: 142320 631.9223 1851.2882 1985.8612 102.8464 -14.6089 -1036.2926 149.9953 0.0000 2618.0704 6289.0822 289.1732 3671.0118 6319.6352 290.2841 PRESSURE: 142360 0 0 0 0 0 0 0 0 0 GPRESSURE: 142360 0 0 0 0 0 0 0 0 0 PRESSAVG: 142360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142360 CPU: 570.874, 0.00395092/step Wall: 570.874, 0.00395092/step, 0.000482891 hours remaining, 109.640625 MB of memory in use. ENERGY: 142360 620.1679 1866.1722 1999.9726 103.0609 -15.2325 -1048.7412 158.1209 0.0000 2595.4511 6278.9720 286.6748 3683.5209 6311.8328 290.0670 PRESSURE: 142400 0 0 0 0 0 0 0 0 0 GPRESSURE: 142400 0 0 0 0 0 0 0 0 0 PRESSAVG: 142400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142400 CPU: 571.033, 0.0039547/step Wall: 571.033, 0.0039547/step, 0.000439411 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142400 648.6008 1858.1023 2006.4381 96.2738 -14.7164 -1086.7344 162.0097 0.0000 2599.5779 6269.5519 287.1306 3669.9740 6300.7959 284.6788 PRESSURE: 142440 0 0 0 0 0 0 0 0 0 GPRESSURE: 142440 0 0 0 0 0 0 0 0 0 PRESSAVG: 142440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142440 CPU: 571.192, 0.0039845/step Wall: 571.192, 0.0039845/step, 0.00039845 hours remaining, 109.640625 MB of memory in use. ENERGY: 142440 647.3059 1834.8652 2008.0570 102.3087 -14.3123 -1028.9504 149.9510 0.0000 2566.7479 6265.9729 283.5045 3699.2251 6296.3483 286.9042 PRESSURE: 142480 0 0 0 0 0 0 0 0 0 GPRESSURE: 142480 0 0 0 0 0 0 0 0 0 PRESSAVG: 142480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142480 CPU: 571.35, 0.00395187/step Wall: 571.35, 0.00395187/step, 0.000351277 hours remaining, 109.640625 MB of memory in use. ENERGY: 142480 654.8941 1860.0243 2001.6487 86.0764 -14.8310 -1080.2405 152.1671 0.0000 2595.4478 6255.1869 286.6744 3659.7391 6287.5575 287.5801 PRESSURE: 142520 0 0 0 0 0 0 0 0 0 GPRESSURE: 142520 0 0 0 0 0 0 0 0 0 PRESSAVG: 142520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142520 CPU: 571.508, 0.00395585/step Wall: 571.508, 0.00395585/step, 0.000307677 hours remaining, 109.640625 MB of memory in use. ENERGY: 142520 637.1821 1847.1935 2002.1948 109.9910 -14.7887 -1051.0647 157.0047 0.0000 2552.5440 6240.2567 281.9356 3687.7127 6271.1541 286.9051 PRESSURE: 142560 0 0 0 0 0 0 0 0 0 GPRESSURE: 142560 0 0 0 0 0 0 0 0 0 PRESSAVG: 142560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142560 CPU: 571.666, 0.00395377/step Wall: 571.666, 0.00395377/step, 0.000263585 hours remaining, 109.640625 MB of memory in use. ENERGY: 142560 621.4275 1804.0073 2005.7216 85.9430 -15.5760 -1027.5708 153.2757 0.0000 2621.2535 6248.4818 289.5248 3627.2283 6281.6048 287.1025 PRESSURE: 142600 0 0 0 0 0 0 0 0 0 GPRESSURE: 142600 0 0 0 0 0 0 0 0 0 PRESSAVG: 142600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142600 0 0 0 0 0 0 0 0 0 TIMING: 142600 CPU: 571.825, 0.0039518/step Wall: 571.825, 0.0039518/step, 0.000219544 hours remaining, 109.640625 MB of memory in use. ENERGY: 142600 643.2789 1850.5390 2014.0776 106.1903 -16.0133 -1061.4812 150.3186 0.0000 2561.4311 6248.3411 282.9172 3686.9100 6278.3420 287.4534 PRESSURE: 142640 0 0 0 0 0 0 0 0 0 GPRESSURE: 142640 0 0 0 0 0 0 0 0 0 PRESSAVG: 142640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142640 0 0 0 0 0 0 0 0 0 TIMING: 142640 CPU: 571.983, 0.0039516/step Wall: 571.983, 0.0039516/step, 0.000175627 hours remaining, 109.640625 MB of memory in use. ENERGY: 142640 619.1806 1845.1239 2020.2050 98.9419 -15.2911 -1056.4935 152.5998 0.0000 2574.6977 6238.9643 284.3825 3664.2666 6271.3001 288.6506 PRESSURE: 142680 0 0 0 0 0 0 0 0 0 GPRESSURE: 142680 0 0 0 0 0 0 0 0 0 PRESSAVG: 142680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142680 0 0 0 0 0 0 0 0 0 TIMING: 142680 CPU: 572.142, 0.00398015/step Wall: 572.142, 0.00398015/step, 0.000132672 hours remaining, 109.640625 MB of memory in use. ENERGY: 142680 611.7915 1855.3319 2000.2638 102.2535 -14.8931 -1069.9519 161.0125 0.0000 2584.2003 6230.0086 285.4321 3645.8082 6261.1787 286.4838 PRESSURE: 142720 0 0 0 0 0 0 0 0 0 GPRESSURE: 142720 0 0 0 0 0 0 0 0 0 PRESSAVG: 142720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142720 0 0 0 0 0 0 0 0 0 TIMING: 142720 CPU: 572.3, 0.0039536/step Wall: 572.3, 0.00395358/step, 8.78572e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 142720 610.1879 1878.7287 1997.6443 100.7404 -15.6446 -1054.6300 151.7286 0.0000 2553.8163 6222.5715 282.0761 3668.7552 6251.7628 285.7939 PRESSURE: 142760 0 0 0 0 0 0 0 0 0 GPRESSURE: 142760 0 0 0 0 0 0 0 0 0 PRESSAVG: 142760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142760 0 0 0 0 0 0 0 0 0 TIMING: 142760 CPU: 572.458, 0.00395665/step Wall: 572.458, 0.00395668/step, 4.39631e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 142760 639.0282 1849.2623 2002.4238 93.2450 -16.6904 -1044.5734 144.3450 0.0000 2582.3876 6249.4282 285.2319 3667.0406 6279.7585 286.9963 PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 PRESSAVG: 142800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142800 0 0 0 0 0 0 0 0 0 TIMING: 142800 CPU: 572.616, 0.00395122/step Wall: 572.616, 0.00395122/step, 0 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142800 616.8870 1839.8065 2008.6143 108.5560 -16.4152 -1065.5856 154.8792 0.0000 2606.9211 6253.6632 287.9417 3646.7421 6284.3164 287.0349 TCL: Setting parameter langevintemp to 297 TCL: Running for 600 steps PRESSURE: 142800 0 0 0 0 0 0 0 0 0 GPRESSURE: 142800 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 142800 616.8870 1839.8065 2008.6143 108.5560 -16.4152 -1065.5856 154.8792 0.0000 2606.8795 6253.6217 287.9371 3646.7421 6287.1405 287.9371 PRESSURE: 142840 0 0 0 0 0 0 0 0 0 GPRESSURE: 142840 0 0 0 0 0 0 0 0 0 PRESSAVG: 142840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142840 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142840 CPU: 572.78, 0.00394862/step Wall: 572.78, 0.00394862/step, 0.00061423 hours remaining, 109.640625 MB of memory in use. ENERGY: 142840 622.8484 1797.7507 1990.2507 96.4263 -16.0662 -1042.5179 158.9607 0.0000 2639.1895 6246.8423 291.5058 3607.6527 6279.8096 286.6875 PRESSURE: 142880 0 0 0 0 0 0 0 0 0 GPRESSURE: 142880 0 0 0 0 0 0 0 0 0 PRESSAVG: 142880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142880 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142880 CPU: 572.938, 0.00395163/step Wall: 572.938, 0.00395163/step, 0.000570791 hours remaining, 109.640625 MB of memory in use. ENERGY: 142880 647.9077 1768.4683 1987.7903 90.0719 -16.1342 -1046.9978 167.3666 0.0000 2632.5263 6230.9992 290.7699 3598.4729 6262.5091 286.6014 PRESSURE: 142920 0 0 0 0 0 0 0 0 0 GPRESSURE: 142920 0 0 0 0 0 0 0 0 0 PRESSAVG: 142920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142920 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142920 CPU: 573.097, 0.00397562/step Wall: 573.097, 0.00397562/step, 0.000530083 hours remaining, 109.640625 MB of memory in use. ENERGY: 142920 613.9144 1759.8899 2009.9163 112.0563 -14.8220 -1010.3081 178.4269 0.0000 2594.9153 6243.9890 286.6156 3649.0737 6278.1660 285.0538 PRESSURE: 142960 0 0 0 0 0 0 0 0 0 GPRESSURE: 142960 0 0 0 0 0 0 0 0 0 PRESSAVG: 142960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 142960 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 142960 CPU: 573.255, 0.00395285/step Wall: 573.255, 0.00395285/step, 0.000483126 hours remaining, 109.640625 MB of memory in use. ENERGY: 142960 656.7208 1842.1508 2000.5589 99.1575 -15.2808 -1065.9062 163.4573 0.0000 2556.8221 6237.6804 282.4081 3680.8583 6265.3648 285.1606 PRESSURE: 143000 0 0 0 0 0 0 0 0 0 GPRESSURE: 143000 0 0 0 0 0 0 0 0 0 PRESSAVG: 143000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143000 CPU: 573.413, 0.00395772/step Wall: 573.413, 0.00395772/step, 0.000439747 hours remaining, 109.640625 MB of memory in use. ENERGY: 143000 611.9908 1854.5064 2017.6984 103.5950 -15.7864 -1038.2384 145.3287 0.0000 2553.2732 6232.3676 282.0161 3679.0945 6262.6584 286.4632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 143000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 143000 WRITING COORDINATES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 143000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 143040 0 0 0 0 0 0 0 0 0 GPRESSURE: 143040 0 0 0 0 0 0 0 0 0 PRESSAVG: 143040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143040 CPU: 573.604, 0.00476612/step Wall: 573.604, 0.00476612/step, 0.000476612 hours remaining, 109.640625 MB of memory in use. ENERGY: 143040 638.3333 1826.4631 2000.4542 97.4083 -15.7325 -1057.7046 156.1871 0.0000 2574.8459 6220.2547 284.3989 3645.4088 6251.2047 285.4546 PRESSURE: 143080 0 0 0 0 0 0 0 0 0 GPRESSURE: 143080 0 0 0 0 0 0 0 0 0 PRESSAVG: 143080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143080 CPU: 573.762, 0.0039562/step Wall: 573.762, 0.0039562/step, 0.000351662 hours remaining, 109.640625 MB of memory in use. ENERGY: 143080 588.6281 1873.7051 1997.2637 104.9372 -15.2592 -1035.2966 161.8099 0.0000 2552.3742 6228.1624 281.9168 3675.7882 6257.0170 285.3093 PRESSURE: 143120 0 0 0 0 0 0 0 0 0 GPRESSURE: 143120 0 0 0 0 0 0 0 0 0 PRESSAVG: 143120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143120 CPU: 573.92, 0.00395115/step Wall: 573.92, 0.00395113/step, 0.00030731 hours remaining, 109.640625 MB of memory in use. ENERGY: 143120 629.8351 1767.8961 2009.9953 106.9877 -14.7965 -1037.4524 156.6921 0.0000 2596.9072 6216.0645 286.8356 3619.1574 6247.4494 283.4384 PRESSURE: 143160 0 0 0 0 0 0 0 0 0 GPRESSURE: 143160 0 0 0 0 0 0 0 0 0 PRESSAVG: 143160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143160 CPU: 574.078, 0.00395412/step Wall: 574.078, 0.00395415/step, 0.00026361 hours remaining, 109.640625 MB of memory in use. ENERGY: 143160 595.1968 1880.9570 1989.3207 101.0721 -14.8715 -1040.4955 157.2023 0.0000 2544.8374 6213.2193 281.0844 3668.3819 6244.3957 285.6504 PRESSURE: 143200 0 0 0 0 0 0 0 0 0 GPRESSURE: 143200 0 0 0 0 0 0 0 0 0 PRESSAVG: 143200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143200 0 0 0 0 0 0 0 0 0 TIMING: 143200 CPU: 574.238, 0.00397713/step Wall: 574.238, 0.00397713/step, 0.000220951 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143200 622.3910 1825.3443 2004.4955 96.5818 -15.6569 -1027.2811 150.4017 0.0000 2566.3265 6222.6028 283.4579 3656.2763 6251.9064 283.9179 PRESSURE: 143240 0 0 0 0 0 0 0 0 0 GPRESSURE: 143240 0 0 0 0 0 0 0 0 0 PRESSAVG: 143240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143240 0 0 0 0 0 0 0 0 0 TIMING: 143240 CPU: 574.396, 0.00395588/step Wall: 574.396, 0.00395588/step, 0.000175817 hours remaining, 109.640625 MB of memory in use. ENERGY: 143240 639.3038 1814.2833 2027.6334 86.5993 -14.4207 -1043.4893 155.0732 0.0000 2571.5753 6236.5583 284.0377 3664.9830 6266.9762 284.8701 PRESSURE: 143280 0 0 0 0 0 0 0 0 0 GPRESSURE: 143280 0 0 0 0 0 0 0 0 0 PRESSAVG: 143280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143280 0 0 0 0 0 0 0 0 0 TIMING: 143280 CPU: 574.554, 0.00395727/step Wall: 574.554, 0.00395727/step, 0.000131909 hours remaining, 109.640625 MB of memory in use. ENERGY: 143280 634.4367 1817.9868 1991.0560 105.0712 -14.8311 -1039.7037 156.7781 0.0000 2602.5844 6253.3784 287.4627 3650.7940 6285.5137 287.0288 PRESSURE: 143320 0 0 0 0 0 0 0 0 0 GPRESSURE: 143320 0 0 0 0 0 0 0 0 0 PRESSAVG: 143320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143320 0 0 0 0 0 0 0 0 0 TIMING: 143320 CPU: 574.712, 0.00395293/step Wall: 574.712, 0.00395293/step, 8.78428e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 143320 609.7030 1832.4026 1999.1730 92.7509 -15.3436 -1064.7187 163.5944 0.0000 2660.3757 6277.9373 293.8459 3617.5616 6309.9601 287.5066 PRESSURE: 143360 0 0 0 0 0 0 0 0 0 GPRESSURE: 143360 0 0 0 0 0 0 0 0 0 PRESSAVG: 143360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143360 0 0 0 0 0 0 0 0 0 TIMING: 143360 CPU: 574.87, 0.00395035/step Wall: 574.87, 0.00395035/step, 4.38928e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 143360 653.1586 1790.5618 2029.8082 105.7596 -15.7217 -1071.3512 157.7023 0.0000 2648.0123 6297.9299 292.4803 3649.9176 6329.6824 290.2460 PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 PRESSAVG: 143400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143400 0 0 0 0 0 0 0 0 0 TIMING: 143400 CPU: 575.028, 0.00394747/step Wall: 575.028, 0.00394747/step, 0 hours remaining, 109.640625 MB of memory in use. ENERGY: 143400 594.0817 1869.4577 1998.2523 105.7746 -16.0909 -1068.5064 164.9881 0.0000 2676.6230 6324.5803 295.6405 3647.9572 6356.2831 290.8890 TCL: Setting parameter langevintemp to 298 TCL: Running for 600 steps PRESSURE: 143400 0 0 0 0 0 0 0 0 0 GPRESSURE: 143400 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ENERGY: 143400 594.0817 1869.4577 1998.2523 105.7746 -16.0909 -1068.5064 164.9881 0.0000 2676.5820 6324.5392 295.6359 3647.9572 6357.7370 295.6359 PRESSURE: 143440 0 0 0 0 0 0 0 0 0 GPRESSURE: 143440 0 0 0 0 0 0 0 0 0 PRESSAVG: 143440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143440 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143440 CPU: 575.193, 0.0039783/step Wall: 575.193, 0.0039783/step, 0.000618847 hours remaining, 109.640625 MB of memory in use. ENERGY: 143440 624.5435 1857.7592 1995.9054 109.1672 -14.9592 -1052.4718 179.6428 0.0000 2633.9622 6333.5494 290.9285 3699.5871 6365.8935 292.5560 PRESSURE: 143480 0 0 0 0 0 0 0 0 0 GPRESSURE: 143480 0 0 0 0 0 0 0 0 0 PRESSAVG: 143480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143480 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143480 CPU: 575.351, 0.00395445/step Wall: 575.351, 0.00395445/step, 0.000571199 hours remaining, 109.640625 MB of memory in use. ENERGY: 143480 628.3531 1840.7155 1980.7942 111.0339 -16.6552 -1047.1068 175.1363 0.0000 2652.0090 6324.2799 292.9218 3672.2709 6358.2782 291.4298 PRESSURE: 143520 0 0 0 0 0 0 0 0 0 GPRESSURE: 143520 0 0 0 0 0 0 0 0 0 PRESSAVG: 143520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143520 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143520 CPU: 575.509, 0.00395502/step Wall: 575.509, 0.00395502/step, 0.000527337 hours remaining, 109.640625 MB of memory in use. ENERGY: 143520 631.2719 1865.3108 1988.9488 102.1004 -16.2973 -1060.2293 174.5291 0.0000 2631.9615 6317.5959 290.7075 3685.6344 6350.3358 290.4485 PRESSURE: 143560 0 0 0 0 0 0 0 0 0 GPRESSURE: 143560 0 0 0 0 0 0 0 0 0 PRESSAVG: 143560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143560 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143560 CPU: 575.667, 0.00395392/step Wall: 575.667, 0.00395392/step, 0.000483257 hours remaining, 109.640625 MB of memory in use. ENERGY: 143560 656.1101 1821.7026 2017.6847 100.4245 -15.3519 -1063.1671 183.5485 0.0000 2621.3420 6322.2933 289.5345 3700.9513 6353.7685 290.6283 PRESSURE: 143600 0 0 0 0 0 0 0 0 0 GPRESSURE: 143600 0 0 0 0 0 0 0 0 0 PRESSAVG: 143600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143600 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143600 CPU: 575.826, 0.00395318/step Wall: 575.826, 0.00395318/step, 0.000439242 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 143600 637.3618 1803.8874 2033.7742 106.4792 -15.5571 -1051.3106 182.6987 0.0000 2630.8115 6328.1451 290.5805 3697.3335 6361.2396 289.4357 PRESSURE: 143640 0 0 0 0 0 0 0 0 0 GPRESSURE: 143640 0 0 0 0 0 0 0 0 0 PRESSAVG: 143640 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143640 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143640 CPU: 575.984, 0.0039537/step Wall: 575.984, 0.0039537/step, 0.00039537 hours remaining, 109.640625 MB of memory in use. ENERGY: 143640 637.3756 1883.7692 2014.1190 104.0516 -15.2094 -1056.5751 154.4375 0.0000 2605.4122 6327.3807 287.7750 3721.9685 6356.5420 290.5185 PRESSURE: 143680 0 0 0 0 0 0 0 0 0 GPRESSURE: 143680 0 0 0 0 0 0 0 0 0 PRESSAVG: 143680 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143680 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143680 CPU: 576.145, 0.00402617/step Wall: 576.145, 0.00402617/step, 0.000357882 hours remaining, 109.640625 MB of memory in use. ENERGY: 143680 658.4136 1811.7245 2019.8036 103.7323 -14.6299 -1026.5685 148.9782 0.0000 2637.1093 6338.5630 291.2761 3701.4537 6370.7083 293.8665 PRESSURE: 143720 0 0 0 0 0 0 0 0 0 GPRESSURE: 143720 0 0 0 0 0 0 0 0 0 PRESSAVG: 143720 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143720 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143720 CPU: 576.303, 0.00395252/step Wall: 576.303, 0.00395252/step, 0.000307418 hours remaining, 109.640625 MB of memory in use. ENERGY: 143720 638.9954 1840.7709 2025.2905 102.4339 -13.7280 -1046.1781 165.5367 0.0000 2604.8381 6317.9593 287.7116 3713.1213 6349.3162 288.9866 PRESSURE: 143760 0 0 0 0 0 0 0 0 0 GPRESSURE: 143760 0 0 0 0 0 0 0 0 0 PRESSAVG: 143760 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143760 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 143760 CPU: 576.461, 0.00395408/step Wall: 576.461, 0.00395408/step, 0.000263605 hours remaining, 109.640625 MB of memory in use. ENERGY: 143760 644.7279 1807.5656 2033.4317 101.4474 -14.5420 -1047.1853 163.0036 0.0000 2649.4878 6337.9368 292.6433 3688.4490 6370.7338 291.1181 PRESSURE: 143800 0 0 0 0 0 0 0 0 0 GPRESSURE: 143800 0 0 0 0 0 0 0 0 0 PRESSAVG: 143800 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143800 0 0 0 0 0 0 0 0 0 TIMING: 143800 CPU: 576.619, 0.0039569/step Wall: 576.619, 0.0039569/step, 0.000219828 hours remaining, 109.640625 MB of memory in use. ENERGY: 143800 638.0461 1851.4384 2007.7263 110.8651 -14.4745 -1089.0286 161.9362 0.0000 2679.7919 6346.3008 295.9905 3666.5090 6377.1169 292.4793 PRESSURE: 143840 0 0 0 0 0 0 0 0 0 GPRESSURE: 143840 0 0 0 0 0 0 0 0 0 PRESSAVG: 143840 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143840 0 0 0 0 0 0 0 0 0 TIMING: 143840 CPU: 576.777, 0.00395275/step Wall: 576.777, 0.00395275/step, 0.000175678 hours remaining, 109.640625 MB of memory in use. ENERGY: 143840 631.0374 1854.0396 2004.9870 107.5071 -14.9812 -1064.4888 154.9388 0.0000 2662.2485 6335.2885 294.0528 3673.0400 6368.1061 291.7914 PRESSURE: 143880 0 0 0 0 0 0 0 0 0 GPRESSURE: 143880 0 0 0 0 0 0 0 0 0 PRESSAVG: 143880 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143880 0 0 0 0 0 0 0 0 0 TIMING: 143880 CPU: 576.936, 0.0039559/step Wall: 576.936, 0.0039559/step, 0.000131863 hours remaining, 109.640625 MB of memory in use. ENERGY: 143880 629.8162 1869.2405 1985.6997 101.7438 -15.6864 -1033.1457 156.1181 0.0000 2661.7461 6355.5324 293.9973 3693.7863 6386.5269 293.5877 PRESSURE: 143920 0 0 0 0 0 0 0 0 0 GPRESSURE: 143920 0 0 0 0 0 0 0 0 0 PRESSAVG: 143920 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143920 0 0 0 0 0 0 0 0 0 TIMING: 143920 CPU: 577.094, 0.0039542/step Wall: 577.094, 0.0039542/step, 8.78712e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 143920 632.4573 1843.6926 2015.7114 112.4842 -15.2973 -1034.2996 160.2185 0.0000 2681.6418 6396.6088 296.1948 3714.9670 6429.5494 294.3312 PRESSURE: 143960 0 0 0 0 0 0 0 0 0 GPRESSURE: 143960 0 0 0 0 0 0 0 0 0 PRESSAVG: 143960 0 0 0 0 0 0 0 0 0 GPRESSAVG: 143960 0 0 0 0 0 0 0 0 0 TIMING: 143960 CPU: 577.253, 0.0039777/step Wall: 577.253, 0.0039777/step, 4.41966e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 143960 651.3131 1869.6797 2019.8072 99.9562 -15.8139 -1061.0076 168.0873 0.0000 2686.1117 6418.1337 296.6885 3732.0220 6451.1396 295.0946 PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 PRESSAVG: 144000 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144000 0 0 0 0 0 0 0 0 0 TIMING: 144000 CPU: 577.411, 0.00395142/step Wall: 577.411, 0.00395142/step, 0 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 650.8955 1789.9526 2021.3327 99.0782 -15.5716 -1034.1918 162.1013 0.0000 2749.4724 6423.0692 303.6869 3673.5968 6458.1100 295.9020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 144000 WRITING COORDINATES TO DCD FILE Annealing.dcd AT STEP 144000 WRITING COORDINATES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 144000 FINISHED WRITING RESTART VELOCITIES TCL: Setting parameter langevintemp to 299 TCL: Running for 600 steps PRESSURE: 144000 0 0 0 0 0 0 0 0 0 GPRESSURE: 144000 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144000 650.8955 1789.9526 2021.3327 99.0782 -15.5716 -1034.1918 162.1013 0.0000 2749.4302 6423.0271 303.6822 3673.5968 6458.5984 303.6822 PRESSURE: 144040 0 0 0 0 0 0 0 0 0 GPRESSURE: 144040 0 0 0 0 0 0 0 0 0 PRESSAVG: 144040 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144040 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144040 CPU: 577.619, 0.00395368/step Wall: 577.619, 0.00395365/step, 0.000615013 hours remaining, 109.640625 MB of memory in use. ENERGY: 144040 654.5347 1876.1122 2020.9029 102.2385 -15.1400 -1055.8097 158.5049 0.0000 2672.5436 6413.8872 295.1899 3741.3436 6447.2312 295.3131 LDB: ============= START OF LOAD BALANCING ============== 580.093 LDB: ============== END OF LOAD BALANCING =============== 580.093 LDB: =============== DONE WITH MIGRATION ================ 580.093 PRESSURE: 144080 0 0 0 0 0 0 0 0 0 GPRESSURE: 144080 0 0 0 0 0 0 0 0 0 PRESSAVG: 144080 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144080 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144080 CPU: 577.777, 0.0039574/step Wall: 577.777, 0.00395742/step, 0.000571627 hours remaining, 109.640625 MB of memory in use. ENERGY: 144080 651.4550 1884.0672 2006.3406 110.1652 -16.5919 -1068.1686 153.8821 0.0000 2678.1211 6399.2706 295.8059 3721.1495 6430.6852 295.5546 PRESSURE: 144120 0 0 0 0 0 0 0 0 0 GPRESSURE: 144120 0 0 0 0 0 0 0 0 0 PRESSAVG: 144120 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144120 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144120 CPU: 577.935, 0.00395653/step Wall: 577.935, 0.00395653/step, 0.000527537 hours remaining, 109.640625 MB of memory in use. ENERGY: 144120 657.2680 1894.7741 2007.1334 92.3878 -15.9686 -1075.8959 156.4397 0.0000 2709.7756 6425.9141 299.3023 3716.1385 6459.9366 296.6895 LDB: ============= START OF LOAD BALANCING ============== 580.488 LDB: ============== END OF LOAD BALANCING =============== 580.488 LDB: =============== DONE WITH MIGRATION ================ 580.488 PRESSURE: 144160 0 0 0 0 0 0 0 0 0 GPRESSURE: 144160 0 0 0 0 0 0 0 0 0 PRESSAVG: 144160 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144160 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144160 CPU: 578.094, 0.00396048/step Wall: 578.094, 0.00396048/step, 0.000484058 hours remaining, 109.640625 MB of memory in use. ENERGY: 144160 647.4870 1901.5349 2046.9107 114.8078 -15.6888 -1080.9243 162.8603 0.0000 2637.0330 6414.0205 291.2676 3776.9876 6446.5041 294.6502 PRESSURE: 144200 0 0 0 0 0 0 0 0 0 GPRESSURE: 144200 0 0 0 0 0 0 0 0 0 PRESSAVG: 144200 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144200 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144200 CPU: 578.253, 0.00397937/step Wall: 578.253, 0.00397937/step, 0.000442153 hours remaining, 109.640625 MB of memory in use. ENERGY: 144200 655.2019 1867.0094 2018.1000 105.5931 -15.3486 -1038.6107 158.6831 0.0000 2665.9707 6416.5989 294.4639 3750.6282 6450.1983 294.9922 PRESSURE: 144240 0 0 0 0 0 0 0 0 0 GPRESSURE: 144240 0 0 0 0 0 0 0 0 0 PRESSAVG: 144240 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144240 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144240 CPU: 578.411, 0.00395383/step Wall: 578.411, 0.00395383/step, 0.000395383 hours remaining, 109.640625 MB of memory in use. ENERGY: 144240 668.2543 1875.4881 2029.4361 90.6995 -15.6233 -1080.2424 149.5169 0.0000 2673.3655 6390.8947 295.2807 3717.5293 6420.7116 296.1454 PRESSURE: 144280 0 0 0 0 0 0 0 0 0 GPRESSURE: 144280 0 0 0 0 0 0 0 0 0 PRESSAVG: 144280 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144280 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144280 CPU: 578.569, 0.00396205/step Wall: 578.569, 0.00396205/step, 0.000352182 hours remaining, 109.640625 MB of memory in use. ENERGY: 144280 669.4845 1896.6585 2022.2671 100.0849 -14.9586 -1017.1762 162.1802 0.0000 2607.7896 6426.3301 288.0376 3818.5404 6457.2560 296.0643 PRESSURE: 144320 0 0 0 0 0 0 0 0 0 GPRESSURE: 144320 0 0 0 0 0 0 0 0 0 PRESSAVG: 144320 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144320 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144320 CPU: 578.728, 0.00395483/step Wall: 578.728, 0.00395483/step, 0.000307598 hours remaining, 109.640625 MB of memory in use. ENERGY: 144320 663.2878 1884.5630 2027.1392 109.5255 -14.9447 -1076.0225 163.2203 0.0000 2688.9766 6445.7451 297.0050 3756.7686 6479.9739 296.2628 PRESSURE: 144360 0 0 0 0 0 0 0 0 0 GPRESSURE: 144360 0 0 0 0 0 0 0 0 0 PRESSAVG: 144360 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144360 0 0 0 0 0 0 0 0 0 Warning: Energy evaluation is expensive, increase outputEnergies to improve performance. TIMING: 144360 CPU: 578.886, 0.00395743/step Wall: 578.886, 0.00395743/step, 0.000263828 hours remaining, 109.640625 MB of memory in use. ENERGY: 144360 646.0294 1896.1417 2016.1999 114.2856 -15.3823 -1023.4531 165.1632 0.0000 2657.1344 6456.1188 293.4879 3798.9844 6486.9912 296.9414 PRESSURE: 144400 0 0 0 0 0 0 0 0 0 GPRESSURE: 144400 0 0 0 0 0 0 0 0 0 PRESSAVG: 144400 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144400 0 0 0 0 0 0 0 0 0 TIMING: 144400 CPU: 579.044, 0.0039532/step Wall: 579.044, 0.0039532/step, 0.000219622 hours remaining, 109.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 144400 663.5001 1878.8464 2011.7469 114.3788 -16.2627 -1062.1161 158.4624 0.0000 2722.5050 6471.0608 300.7083 3748.5557 6502.0254 300.0746 PRESSURE: 144440 0 0 0 0 0 0 0 0 0 GPRESSURE: 144440 0 0 0 0 0 0 0 0 0 PRESSAVG: 144440 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144440 0 0 0 0 0 0 0 0 0 TIMING: 144440 CPU: 579.203, 0.00397912/step Wall: 579.203, 0.0039791/step, 0.000176849 hours remaining, 109.640625 MB of memory in use. ENERGY: 144440 660.3489 1870.2900 2014.5295 106.2985 -15.7382 -1024.5242 162.2101 0.0000 2706.8897 6480.3043 298.9835 3773.4146 6510.3724 298.6975 PRESSURE: 144480 0 0 0 0 0 0 0 0 0 GPRESSURE: 144480 0 0 0 0 0 0 0 0 0 PRESSAVG: 144480 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144480 0 0 0 0 0 0 0 0 0 TIMING: 144480 CPU: 579.361, 0.0039505/step Wall: 579.361, 0.0039505/step, 0.000131683 hours remaining, 109.640625 MB of memory in use. ENERGY: 144480 674.6294 1881.5061 2025.4826 106.3839 -13.9923 -1068.3572 163.5854 0.0000 2714.3228 6483.5608 299.8045 3769.2380 6516.5436 300.3800 PRESSURE: 144520 0 0 0 0 0 0 0 0 0 GPRESSURE: 144520 0 0 0 0 0 0 0 0 0 PRESSAVG: 144520 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144520 0 0 0 0 0 0 0 0 0 TIMING: 144520 CPU: 579.52, 0.00395657/step Wall: 579.52, 0.00395657/step, 8.79239e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 144520 658.5193 1888.6733 2030.2694 109.5003 -15.5735 -1054.7417 155.8021 0.0000 2686.8293 6459.2785 296.7678 3772.4492 6492.8568 298.4537 PRESSURE: 144560 0 0 0 0 0 0 0 0 0 GPRESSURE: 144560 0 0 0 0 0 0 0 0 0 PRESSAVG: 144560 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144560 0 0 0 0 0 0 0 0 0 TIMING: 144560 CPU: 579.678, 0.0039533/step Wall: 579.678, 0.0039533/step, 4.39255e-05 hours remaining, 109.640625 MB of memory in use. ENERGY: 144560 655.2368 1843.3764 2033.1512 102.4424 -14.8166 -1040.0855 154.0625 0.0000 2722.1028 6455.4701 300.6638 3733.3672 6491.5034 297.6488 PRESSURE: 144600 0 0 0 0 0 0 0 0 0 GPRESSURE: 144600 0 0 0 0 0 0 0 0 0 PRESSAVG: 144600 0 0 0 0 0 0 0 0 0 GPRESSAVG: 144600 0 0 0 0 0 0 0 0 0 TIMING: 144600 CPU: 579.836, 0.00394687/step Wall: 579.836, 0.0039469/step, 0 hours remaining, 109.640625 MB of memory in use. ENERGY: 144600 675.3474 1838.2905 2004.8086 92.9619 -15.6033 -1039.3166 158.3417 0.0000 2747.3019 6462.1321 303.4472 3714.8302 6495.2019 299.0085 TCL: Setting parameter langevintemp to 300 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 144600 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 144600 CLOSING COORDINATE DCD FILE Annealing.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 144600 ==================================================== WallClock: 582.296997 CPUTime: 582.296997 Memory: 109.664062 MB [Partition 0][Node 0] End of program