Using binaries in /Projects/namd2/bin/current/Linux64-multicore Charm++: standalone mode (not using charmrun) 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'. Charm++> Running on 1 unique compute nodes (8-way SMP). Charm++> cpu topology info is gathered in 0.000 seconds. Info: NAMD 2.8 for Linux-x86_64-multicore Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60303 for multicore-linux64-iccstatic Info: Built Sat May 28 11:28:59 CDT 2011 by jim on naiad.ks.uiuc.edu Info: 1 NAMD 2.8 Linux-x86_64-multicore 1 mogadishu.ks.uiuc.edu dtanner Info: Running on 1 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.00381398 s Info: 35.2266 MB of memory in use based on /proc/self/stat Info: Configuration file is ubq_gbis_eq.conf Info: Working in the current directory /Scr/dtanner/tutorial/workshop/material/2.tutorials/namd-tutorial/namd-tutorial-files/1-4-gbis TCL: Suspending until startup complete. Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 10 Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 2000 steps Info: FIRST LDB TIMESTEP 50 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: MIN ATOMS PER PATCH 40 Info: INITIAL TEMPERATURE 310 Info: CENTER OF MASS MOVING INITIALLY? NO Info: DIELECTRIC 1 Info: EXCLUDE SCALED ONE-FOUR Info: 1-4 ELECTROSTATICS SCALED BY 1 Info: MODIFIED 1-4 VDW PARAMETERS WILL BE USED Info: DCD FILENAME ubq_gbis_eq.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: XST FILENAME ubq_gbis_eq.xst Info: XST FREQUENCY 250 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME ubq_gbis_eq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_gbis_eq.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 13 Info: SWITCHING OFF 14 Info: PAIRLIST DISTANCE 16 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 18.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: PRESSURE OUTPUT STEPS 100 Info: GBIS GENERALIZED BORN IMPLICIT SOLVENT ACTIVE Info: GBIS SOLVENT DIELECTRIC: 78.5 Info: GBIS PROTEIN DIELECTRIC: 1 Info: GBIS COULOMB RADIUS OFFSET: 0.09 Ang Info: GBIS ION CONCENTRATION: 0.3 M Info: GBIS DEBYE SCREENING LENGTH: 5.66311 Ang Info: GBIS DELTA: 1 Info: GBIS BETA: 0.8 Info: GBIS GAMMA: 4.85 Info: GBIS BORN RADIUS CUTOFF: 12 Ang Info: GBIS MAX BORN RADIUS: 30 Ang Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 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 1318887523 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/example-output/ubq.pdb Info: STRUCTURE FILE ../common/example-output/ubq.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS ../common/par_all27_prot_lipid.inp Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: SUMMARY OF PARAMETERS: Info: 180 BONDS Info: 447 ANGLES Info: 566 DIHEDRAL Info: 46 IMPROPER Info: 6 CROSSTERM Info: 119 VDW Info: 0 VDW_PAIRS Info: 0 NBTHOLE_PAIRS Info: TIME FOR READING PSF FILE: 0.034816 Info: TIME FOR READING PDB FILE: 0.00293088 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 1231 ATOMS Info: 1237 BONDS Info: 2257 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 629 RIGID BONDS Info: 3064 DEGREES OF FREEDOM Info: 602 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 602 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 8564.87 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Info: Entering startup at 0.062603 s, 36.0703 MB of memory in use Info: Startup phase 0 took 4.88758e-05 s, 36.0703 MB of memory in use Info: Startup phase 1 took 0.00217414 s, 36.6562 MB of memory in use Info: Startup phase 2 took 5.88894e-05 s, 36.6562 MB of memory in use Info: Startup phase 3 took 4.00543e-05 s, 36.6562 MB of memory in use Info: PATCH GRID IS 2 BY 2 BY 2 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY -0.0947456 0.0958233 -0.25649 Info: LARGEST PATCH (0) HAS 214 ATOMS Info: Startup phase 4 took 0.000993013 s, 36.9414 MB of memory in use Info: Startup phase 5 took 4.60148e-05 s, 36.9414 MB of memory in use Info: Startup phase 6 took 3.79086e-05 s, 36.9414 MB of memory in use LDB: Central LB being created... Info: Startup phase 7 took 5.10216e-05 s, 36.9414 MB of memory in use Info: CREATING 81 COMPUTE OBJECTS Info: useSync: 1 useProxySync: 0 Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: ABSOLUTE IMPRECISION IN FAST TABLE ENERGY: 1.35525e-20 AT 14.2807 Info: RELATIVE IMPRECISION IN FAST TABLE ENERGY: 1.18708e-16 AT 14.069 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 3.9443e-31 AT 14.2105 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 9.15093e-17 AT 14.2105 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 3.30872e-24 AT 14.2105 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 9.05032e-17 AT 14.2105 Info: Startup phase 8 took 0.00123596 s, 37.8633 MB of memory in use Info: Startup phase 9 took 7.70092e-05 s, 39.0469 MB of memory in use Info: Finished startup at 0.0673659 s, 39.0469 MB of memory in use TCL: Minimizing for 100 steps PRESSURE: 0 0 0 0 0 0 0 0 0 0 GPRESSURE: 0 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 278.2636 847.8757 263.8635 10.7301 -3011.0644 561.9394 0.0000 0.0000 0.0000 -1048.3921 0.0000 -1048.3921 -1048.3921 0.0000 OPENING EXTENDED SYSTEM TRAJECTORY FILE MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL PRESSURE: 1 0 0 0 0 0 0 0 0 0 GPRESSURE: 1 0 0 0 0 0 0 0 0 0 ENERGY: 1 279.2867 847.4045 263.9798 10.9844 -3010.8525 300.8572 0.0000 0.0000 0.0000 -1308.3399 0.0000 -1308.3399 -1308.3399 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 4.70274e+06 TO 4702.74 PRESSURE: 2 0 0 0 0 0 0 0 0 0 GPRESSURE: 2 0 0 0 0 0 0 0 0 0 ENERGY: 2 278.4095 846.7390 263.9723 10.9711 -3010.8448 297.7268 0.0000 0.0000 0.0000 -1313.0261 0.0000 -1313.0261 -1313.0261 0.0000 PRESSURE: 3 0 0 0 0 0 0 0 0 0 GPRESSURE: 3 0 0 0 0 0 0 0 0 0 ENERGY: 3 277.5358 846.0748 263.9648 10.9578 -3010.8371 294.6243 0.0000 0.0000 0.0000 -1317.6795 0.0000 -1317.6795 -1317.6795 0.0000 PRESSURE: 4 0 0 0 0 0 0 0 0 0 GPRESSURE: 4 0 0 0 0 0 0 0 0 0 ENERGY: 4 275.7987 844.7499 263.9499 10.9315 -3010.8217 288.5025 0.0000 0.0000 0.0000 -1326.8892 0.0000 -1326.8892 -1326.8892 0.0000 PRESSURE: 5 0 0 0 0 0 0 0 0 0 GPRESSURE: 5 0 0 0 0 0 0 0 0 0 ENERGY: 5 272.3657 842.1145 263.9203 10.8801 -3010.7910 276.5820 0.0000 0.0000 0.0000 -1344.9284 0.0000 -1344.9284 -1344.9284 0.0000 PRESSURE: 6 0 0 0 0 0 0 0 0 0 GPRESSURE: 6 0 0 0 0 0 0 0 0 0 ENERGY: 6 265.6649 836.9008 263.8616 10.7815 -3010.7293 253.9699 0.0000 0.0000 0.0000 -1379.5506 0.0000 -1379.5506 -1379.5506 0.0000 PRESSURE: 7 0 0 0 0 0 0 0 0 0 GPRESSURE: 7 0 0 0 0 0 0 0 0 0 ENERGY: 7 252.9233 826.7014 263.7463 10.6009 -3010.6054 213.1898 0.0000 0.0000 0.0000 -1443.4436 0.0000 -1443.4436 -1443.4436 0.0000 PRESSURE: 8 0 0 0 0 0 0 0 0 0 GPRESSURE: 8 0 0 0 0 0 0 0 0 0 ENERGY: 8 230.0761 807.2095 263.5241 10.3029 -3010.3561 146.2622 0.0000 0.0000 0.0000 -1552.9813 0.0000 -1552.9813 -1552.9813 0.0000 PRESSURE: 9 0 0 0 0 0 0 0 0 0 GPRESSURE: 9 0 0 0 0 0 0 0 0 0 ENERGY: 9 194.8853 771.8138 263.1118 9.9372 -3009.8554 53.0426 0.0000 0.0000 0.0000 -1717.0647 0.0000 -1717.0647 -1717.0647 0.0000 LDB: ============= START OF LOAD BALANCING ============== 0.952488 LDB: ============== END OF LOAD BALANCING =============== 0.952513 LDB: =============== DONE WITH MIGRATION ================ 0.952684 PRESSURE: 10 0 0 0 0 0 0 0 0 0 GPRESSURE: 10 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 166.1146 715.1265 262.4059 9.9836 -3008.8658 -48.3436 0.0000 0.0000 0.0000 -1903.5788 0.0000 -1903.5788 -1903.5788 0.0000 PRESSURE: 11 0 0 0 0 0 0 0 0 0 GPRESSURE: 11 0 0 0 0 0 0 0 0 0 ENERGY: 11 270.5640 656.7840 261.4242 12.4602 -3007.0258 -131.7149 0.0000 0.0000 0.0000 -1937.5084 0.0000 -1937.5084 -1937.5084 0.0000 PRESSURE: 12 0 0 0 0 0 0 0 0 0 GPRESSURE: 12 0 0 0 0 0 0 0 0 0 ENERGY: 12 1073.6740 738.8360 263.1591 24.2556 -3004.2824 -172.5354 0.0000 0.0000 0.0000 -1076.8931 0.0000 -1076.8931 -1076.8931 0.0000 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -33.9296 860.615 DUDX -914206 554372 2.70932e+06 PRESSURE: 13 0 0 0 0 0 0 0 0 0 GPRESSURE: 13 0 0 0 0 0 0 0 0 0 ENERGY: 13 202.9506 671.6213 261.7563 11.1303 -3007.7406 -107.6435 0.0000 0.0000 0.0000 -1967.9257 0.0000 -1967.9257 -1967.9257 0.0000 LINE MINIMIZER BRACKET: DX 0.000152697 0.000103303 DU -64.3469 30.4173 DUDX -914206 25604.1 554372 PRESSURE: 14 0 0 0 0 0 0 0 0 0 GPRESSURE: 14 0 0 0 0 0 0 0 0 0 ENERGY: 14 195.8463 674.8059 261.8125 10.9694 -3007.8498 -103.2668 0.0000 0.0000 0.0000 -1967.6825 0.0000 -1967.6825 -1967.6825 0.0000 LINE MINIMIZER BRACKET: DX 1.52697e-05 0.000103303 DU -0.24311 30.4173 DUDX -57718.7 25604.1 554372 PRESSURE: 15 0 0 0 0 0 0 0 0 0 GPRESSURE: 15 0 0 0 0 0 0 0 0 0 ENERGY: 15 200.6802 672.5757 261.7734 11.0796 -3007.7742 -106.3210 0.0000 0.0000 0.0000 -1967.9862 0.0000 -1967.9862 -1967.9862 0.0000 LINE MINIMIZER BRACKET: DX 1.05621e-05 4.7076e-06 DU -0.303645 0.0605349 DUDX -57718.7 88.8167 25604.1 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 937907 TO 937.907 PRESSURE: 16 0 0 0 0 0 0 0 0 0 GPRESSURE: 16 0 0 0 0 0 0 0 0 0 ENERGY: 16 198.1417 671.7143 261.7557 11.0585 -3007.8401 -106.5519 0.0000 0.0000 0.0000 -1971.7218 0.0000 -1971.7218 -1971.7218 0.0000 PRESSURE: 17 0 0 0 0 0 0 0 0 0 GPRESSURE: 17 0 0 0 0 0 0 0 0 0 ENERGY: 17 195.6304 670.8567 261.7380 11.0374 -3007.9061 -106.7819 0.0000 0.0000 0.0000 -1975.4254 0.0000 -1975.4254 -1975.4254 0.0000 PRESSURE: 18 0 0 0 0 0 0 0 0 0 GPRESSURE: 18 0 0 0 0 0 0 0 0 0 ENERGY: 18 190.6896 669.1530 261.7026 10.9957 -3008.0382 -107.2391 0.0000 0.0000 0.0000 -1982.7363 0.0000 -1982.7363 -1982.7363 0.0000 PRESSURE: 19 0 0 0 0 0 0 0 0 0 GPRESSURE: 19 0 0 0 0 0 0 0 0 0 ENERGY: 19 181.1346 665.7917 261.6317 10.9134 -3008.3028 -108.1424 0.0000 0.0000 0.0000 -1996.9737 0.0000 -1996.9737 -1996.9737 0.0000 PRESSURE: 20 0 0 0 0 0 0 0 0 0 GPRESSURE: 20 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 163.3316 659.2537 261.4895 10.7539 -3008.8340 -109.9044 0.0000 0.0000 0.0000 -2023.9098 0.0000 -2023.9098 -2023.9098 0.0000 PRESSURE: 21 0 0 0 0 0 0 0 0 0 GPRESSURE: 21 0 0 0 0 0 0 0 0 0 ENERGY: 21 132.9503 646.9204 261.2031 10.4555 -3009.9041 -113.2500 0.0000 0.0000 0.0000 -2071.6246 0.0000 -2071.6246 -2071.6246 0.0000 PRESSURE: 22 0 0 0 0 0 0 0 0 0 GPRESSURE: 22 0 0 0 0 0 0 0 0 0 ENERGY: 22 93.0417 625.2844 260.6241 9.9412 -3012.0757 -119.2161 0.0000 0.0000 0.0000 -2142.4004 0.0000 -2142.4004 -2142.4004 0.0000 PRESSURE: 23 0 0 0 0 0 0 0 0 0 GPRESSURE: 23 0 0 0 0 0 0 0 0 0 ENERGY: 23 95.9891 594.8477 259.4972 9.2507 -3016.5497 -128.0512 0.0000 0.0000 0.0000 -2185.0161 0.0000 -2185.0161 -2185.0161 0.0000 PRESSURE: 24 0 0 0 0 0 0 0 0 0 GPRESSURE: 24 0 0 0 0 0 0 0 0 0 ENERGY: 24 424.6196 593.9712 258.3923 9.4764 -3026.0466 -129.2353 0.0000 0.0000 0.0000 -1868.8224 0.0000 -1868.8224 -1868.8224 0.0000 LINE MINIMIZER BRACKET: DX 0.000256 0.000512 DU -42.6157 316.194 DUDX -424397 92233.2 1.15082e+06 PRESSURE: 25 0 0 0 0 0 0 0 0 0 GPRESSURE: 25 0 0 0 0 0 0 0 0 0 ENERGY: 25 87.4438 598.9542 259.6876 9.3398 -3015.7391 -126.8009 0.0000 0.0000 0.0000 -2187.1146 0.0000 -2187.1146 -2187.1146 0.0000 LINE MINIMIZER BRACKET: DX 0.000210365 4.56351e-05 DU -44.7142 2.09848 DUDX -424397 -232.272 92233.2 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 281760 TO 281.76 PRESSURE: 26 0 0 0 0 0 0 0 0 0 GPRESSURE: 26 0 0 0 0 0 0 0 0 0 ENERGY: 26 85.8893 597.2802 259.6990 9.2221 -3015.7747 -127.8912 0.0000 0.0000 0.0000 -2191.5754 0.0000 -2191.5754 -2191.5754 0.0000 PRESSURE: 27 0 0 0 0 0 0 0 0 0 GPRESSURE: 27 0 0 0 0 0 0 0 0 0 ENERGY: 27 84.4004 595.6221 259.7108 9.1068 -3015.8103 -128.9715 0.0000 0.0000 0.0000 -2195.9416 0.0000 -2195.9416 -2195.9416 0.0000 PRESSURE: 28 0 0 0 0 0 0 0 0 0 GPRESSURE: 28 0 0 0 0 0 0 0 0 0 ENERGY: 28 81.6197 592.3537 259.7359 8.8837 -3015.8816 -131.1026 0.0000 0.0000 0.0000 -2204.3913 0.0000 -2204.3913 -2204.3913 0.0000 PRESSURE: 29 0 0 0 0 0 0 0 0 0 GPRESSURE: 29 0 0 0 0 0 0 0 0 0 ENERGY: 29 76.8468 586.0074 259.7903 8.4660 -3016.0244 -135.2509 0.0000 0.0000 0.0000 -2220.1647 0.0000 -2220.1647 -2220.1647 0.0000 PRESSURE: 30 0 0 0 0 0 0 0 0 0 GPRESSURE: 30 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 70.4624 574.0690 259.9106 7.7377 -3016.3101 -143.1176 0.0000 0.0000 0.0000 -2247.2481 0.0000 -2247.2481 -2247.2481 0.0000 PRESSURE: 31 0 0 0 0 0 0 0 0 0 GPRESSURE: 31 0 0 0 0 0 0 0 0 0 ENERGY: 31 70.3883 553.1491 260.1683 6.6597 -3016.8822 -157.3195 0.0000 0.0000 0.0000 -2283.8364 0.0000 -2283.8364 -2283.8364 0.0000 PRESSURE: 32 0 0 0 0 0 0 0 0 0 GPRESSURE: 32 0 0 0 0 0 0 0 0 0 ENERGY: 32 121.3289 522.6476 260.7634 5.7216 -3018.0335 -180.7992 0.0000 0.0000 0.0000 -2288.3711 0.0000 -2288.3711 -2288.3711 0.0000 PRESSURE: 33 0 0 0 0 0 0 0 0 0 GPRESSURE: 33 0 0 0 0 0 0 0 0 0 ENERGY: 33 427.4621 503.2401 262.9867 7.3295 -3020.3915 -214.3546 0.0000 0.0000 0.0000 -2033.7278 0.0000 -2033.7278 -2033.7278 0.0000 LINE MINIMIZER BRACKET: DX 0.000512 0.001024 DU -4.53474 254.643 DUDX -97684.3 79001.6 413489 PRESSURE: 34 0 0 0 0 0 0 0 0 0 GPRESSURE: 34 0 0 0 0 0 0 0 0 0 ENERGY: 34 89.9745 534.5389 260.4707 5.9662 -3017.5143 -170.9541 0.0000 0.0000 0.0000 -2297.5180 0.0000 -2297.5180 -2297.5180 0.0000 LINE MINIMIZER BRACKET: DX 0.000281807 0.000230193 DU -13.6817 9.14692 DUDX -97684.3 279.622 79001.6 LINE MINIMIZER REDUCING GRADIENT FROM 296273 TO 296.273 PRESSURE: 35 0 0 0 0 0 0 0 0 0 GPRESSURE: 35 0 0 0 0 0 0 0 0 0 ENERGY: 35 87.9169 529.9229 260.4884 5.8931 -3017.9471 -172.9996 0.0000 0.0000 0.0000 -2306.7253 0.0000 -2306.7253 -2306.7253 0.0000 PRESSURE: 36 0 0 0 0 0 0 0 0 0 GPRESSURE: 36 0 0 0 0 0 0 0 0 0 ENERGY: 36 85.9237 525.3843 260.5106 5.8282 -3018.3800 -175.0109 0.0000 0.0000 0.0000 -2315.7441 0.0000 -2315.7441 -2315.7441 0.0000 PRESSURE: 37 0 0 0 0 0 0 0 0 0 GPRESSURE: 37 0 0 0 0 0 0 0 0 0 ENERGY: 37 82.1312 516.5399 260.5681 5.7231 -3019.2465 -178.9337 0.0000 0.0000 0.0000 -2333.2180 0.0000 -2333.2180 -2333.2180 0.0000 PRESSURE: 38 0 0 0 0 0 0 0 0 0 GPRESSURE: 38 0 0 0 0 0 0 0 0 0 ENERGY: 38 75.3273 499.7873 260.7346 5.6152 -3020.9820 -186.4024 0.0000 0.0000 0.0000 -2365.9200 0.0000 -2365.9200 -2365.9200 0.0000 PRESSURE: 39 0 0 0 0 0 0 0 0 0 GPRESSURE: 39 0 0 0 0 0 0 0 0 0 ENERGY: 39 64.8949 470.0629 261.2666 5.8360 -3024.4638 -199.9807 0.0000 0.0000 0.0000 -2422.3842 0.0000 -2422.3842 -2422.3842 0.0000 PRESSURE: 40 0 0 0 0 0 0 0 0 0 GPRESSURE: 40 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 57.2240 425.9844 263.0751 8.2778 -3031.4722 -222.6082 0.0000 0.0000 0.0000 -2499.5191 0.0000 -2499.5191 -2499.5191 0.0000 PRESSURE: 41 0 0 0 0 0 0 0 0 0 GPRESSURE: 41 0 0 0 0 0 0 0 0 0 ENERGY: 41 99.9127 400.7197 269.3941 23.8970 -3045.6815 -254.3108 0.0000 0.0000 0.0000 -2506.0687 0.0000 -2506.0687 -2506.0687 0.0000 PRESSURE: 42 0 0 0 0 0 0 0 0 0 GPRESSURE: 42 0 0 0 0 0 0 0 0 0 ENERGY: 42 475.1683 605.7200 290.6525 131.1214 -3074.9720 -282.3831 0.0000 0.0000 0.0000 -1854.6930 0.0000 -1854.6930 -1854.6930 0.0000 LINE MINIMIZER BRACKET: DX 0.00100465 0.0020093 DU -6.5496 651.376 DUDX -105678 95780 569420 PRESSURE: 43 0 0 0 0 0 0 0 0 0 GPRESSURE: 43 0 0 0 0 0 0 0 0 0 ENERGY: 43 69.7014 402.0049 266.0053 14.4832 -3038.9948 -241.3911 0.0000 0.0000 0.0000 -2528.1911 0.0000 -2528.1911 -2528.1911 0.0000 LINE MINIMIZER BRACKET: DX 0.000534336 0.000470313 DU -28.672 22.1224 DUDX -105678 -907.446 95780 PRESSURE: 44 0 0 0 0 0 0 0 0 0 GPRESSURE: 44 0 0 0 0 0 0 0 0 0 ENERGY: 44 71.8832 401.0379 266.3097 15.2418 -3039.6605 -242.8236 0.0000 0.0000 0.0000 -2528.0115 0.0000 -2528.0115 -2528.0115 0.0000 LINE MINIMIZER BRACKET: DX 0.000534336 4.70313e-05 DU -28.672 0.179568 DUDX -105678 -907.446 8551.02 PRESSURE: 45 0 0 0 0 0 0 0 0 0 GPRESSURE: 45 0 0 0 0 0 0 0 0 0 ENERGY: 45 69.9114 401.8998 266.0354 14.5574 -3039.0613 -241.5358 0.0000 0.0000 0.0000 -2528.1931 0.0000 -2528.1931 -2528.1931 0.0000 LINE MINIMIZER BRACKET: DX 4.70313e-06 4.23281e-05 DU -0.0020485 0.181616 DUDX -907.446 36.3963 8551.02 LINE MINIMIZER REDUCING GRADIENT FROM 160669 TO 160.669 PRESSURE: 46 0 0 0 0 0 0 0 0 0 GPRESSURE: 46 0 0 0 0 0 0 0 0 0 ENERGY: 46 64.8059 390.3824 265.9777 13.7009 -3039.8051 -245.2555 0.0000 0.0000 0.0000 -2550.1937 0.0000 -2550.1937 -2550.1937 0.0000 PRESSURE: 47 0 0 0 0 0 0 0 0 0 GPRESSURE: 47 0 0 0 0 0 0 0 0 0 ENERGY: 47 60.7976 379.5941 265.9414 12.9068 -3040.5481 -248.8497 0.0000 0.0000 0.0000 -2570.1578 0.0000 -2570.1578 -2570.1578 0.0000 PRESSURE: 48 0 0 0 0 0 0 0 0 0 GPRESSURE: 48 0 0 0 0 0 0 0 0 0 ENERGY: 48 56.1028 360.2840 265.9302 11.5065 -3042.0323 -255.6889 0.0000 0.0000 0.0000 -2603.8976 0.0000 -2603.8976 -2603.8976 0.0000 PRESSURE: 49 0 0 0 0 0 0 0 0 0 GPRESSURE: 49 0 0 0 0 0 0 0 0 0 ENERGY: 49 60.2857 331.2092 266.1364 9.4632 -3044.9975 -268.1165 0.0000 0.0000 0.0000 -2646.0195 0.0000 -2646.0195 -2646.0195 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.33189 LDB: ============== END OF LOAD BALANCING =============== 4.3319 LDB: =============== DONE WITH MIGRATION ================ 4.33212 PRESSURE: 50 0 0 0 0 0 0 0 0 0 GPRESSURE: 50 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0852468 s/step 0.493326 days/ns 41.9336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 126.1975 314.0640 267.4006 8.4435 -3050.9453 -288.6170 0.0000 0.0000 0.0000 -2623.4569 0.0000 -2623.4569 -2623.4569 0.0000 LINE MINIMIZER BRACKET: DX 0.000572918 0.00114584 DU -42.1219 22.5627 DUDX -103236 -43377.5 84703.1 PRESSURE: 51 0 0 0 0 0 0 0 0 0 GPRESSURE: 51 0 0 0 0 0 0 0 0 0 ENERGY: 51 74.0231 318.9809 266.4443 8.6488 -3047.0398 -275.7932 0.0000 0.0000 0.0000 -2654.7359 0.0000 -2654.7359 -2654.7359 0.0000 LINE MINIMIZER BRACKET: DX 0.000394044 0.000751793 DU -8.71638 31.2791 DUDX -43377.5 -640.912 84703.1 PRESSURE: 52 0 0 0 0 0 0 0 0 0 GPRESSURE: 52 0 0 0 0 0 0 0 0 0 ENERGY: 52 77.6823 317.3908 266.5180 8.5484 -3047.4297 -277.1820 0.0000 0.0000 0.0000 -2654.4722 0.0000 -2654.4722 -2654.4722 0.0000 LINE MINIMIZER BRACKET: DX 0.000394044 7.51793e-05 DU -8.71638 0.263729 DUDX -43377.5 -640.912 7665.27 PRESSURE: 53 0 0 0 0 0 0 0 0 0 GPRESSURE: 53 0 0 0 0 0 0 0 0 0 ENERGY: 53 74.3739 318.8110 266.4514 8.6379 -3047.0787 -275.9331 0.0000 0.0000 0.0000 -2654.7376 0.0000 -2654.7376 -2654.7376 0.0000 LINE MINIMIZER BRACKET: DX 7.51793e-06 6.76613e-05 DU -0.00170478 0.265434 DUDX -640.912 187.466 7665.27 PRESSURE: 54 0 0 0 0 0 0 0 0 0 GPRESSURE: 54 0 0 0 0 0 0 0 0 0 ENERGY: 54 74.2942 318.8493 266.4498 8.6404 -3047.0699 -275.9015 0.0000 0.0000 0.0000 -2654.7378 0.0000 -2654.7378 -2654.7378 0.0000 LINE MINIMIZER BRACKET: DX 5.81674e-06 1.70119e-06 DU -0.00186421 0.000159432 DUDX -640.912 -0.025526 187.466 LINE MINIMIZER REDUCING GRADIENT FROM 138273 TO 138.273 PRESSURE: 55 0 0 0 0 0 0 0 0 0 GPRESSURE: 55 0 0 0 0 0 0 0 0 0 ENERGY: 55 60.7951 297.6190 265.5442 7.8142 -3052.4558 -283.8326 0.0000 0.0000 0.0000 -2704.5159 0.0000 -2704.5159 -2704.5159 0.0000 PRESSURE: 56 0 0 0 0 0 0 0 0 0 GPRESSURE: 56 0 0 0 0 0 0 0 0 0 ENERGY: 56 67.3420 287.0551 264.9906 8.5130 -3057.9068 -290.3373 0.0000 0.0000 0.0000 -2720.3434 0.0000 -2720.3434 -2720.3434 0.0000 PRESSURE: 57 0 0 0 0 0 0 0 0 0 GPRESSURE: 57 0 0 0 0 0 0 0 0 0 ENERGY: 57 141.3763 300.4345 265.2939 15.1513 -3069.0038 -299.1837 0.0000 0.0000 0.0000 -2645.9316 0.0000 -2645.9316 -2645.9316 0.0000 LINE MINIMIZER BRACKET: DX 0.000480727 0.000961454 DU -15.8276 74.4119 DUDX -68547.9 3048.71 153498 PRESSURE: 58 0 0 0 0 0 0 0 0 0 GPRESSURE: 58 0 0 0 0 0 0 0 0 0 ENERGY: 58 65.7831 287.6123 265.0280 8.3698 -3057.3588 -289.7499 0.0000 0.0000 0.0000 -2720.3155 0.0000 -2720.3155 -2720.3155 0.0000 LINE MINIMIZER BRACKET: DX 4.80727e-05 0.000961454 DU -0.0279543 74.4119 DUDX -4207.9 3048.71 153498 PRESSURE: 59 0 0 0 0 0 0 0 0 0 GPRESSURE: 59 0 0 0 0 0 0 0 0 0 ENERGY: 59 66.6629 287.2753 265.0058 8.4508 -3057.6766 -290.0923 0.0000 0.0000 0.0000 -2720.3742 0.0000 -2720.3742 -2720.3742 0.0000 LDB: ============= START OF LOAD BALANCING ============== 5.1759 LDB: ============== END OF LOAD BALANCING =============== 5.17591 LDB: =============== DONE WITH MIGRATION ================ 5.17607 LINE MINIMIZER BRACKET: DX 2.78866e-05 2.01861e-05 DU -0.0587064 0.0307521 DUDX -4207.9 -1.18443 3048.71 LINE MINIMIZER REDUCING GRADIENT FROM 114350 TO 114.35 PRESSURE: 60 0 0 0 0 0 0 0 0 0 GPRESSURE: 60 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 55.4465 266.8746 263.8750 9.0253 -3057.7437 -297.0861 0.0000 0.0000 0.0000 -2759.6084 0.0000 -2759.6084 -2759.6084 0.0000 PRESSURE: 61 0 0 0 0 0 0 0 0 0 GPRESSURE: 61 0 0 0 0 0 0 0 0 0 ENERGY: 61 60.0670 254.8173 263.0240 10.2065 -3057.8492 -302.8628 0.0000 0.0000 0.0000 -2772.5973 0.0000 -2772.5973 -2772.5973 0.0000 PRESSURE: 62 0 0 0 0 0 0 0 0 0 GPRESSURE: 62 0 0 0 0 0 0 0 0 0 ENERGY: 62 116.1025 256.6067 262.1675 14.2061 -3058.1797 -311.3378 0.0000 0.0000 0.0000 -2720.4346 0.0000 -2720.4346 -2720.4346 0.0000 LINE MINIMIZER BRACKET: DX 0.000458726 0.000917451 DU -12.9889 52.1626 DUDX -56829.4 133.771 113589 PRESSURE: 63 0 0 0 0 0 0 0 0 0 GPRESSURE: 63 0 0 0 0 0 0 0 0 0 ENERGY: 63 58.8990 255.6408 263.0964 10.0624 -3057.8369 -302.3349 0.0000 0.0000 0.0000 -2772.4731 0.0000 -2772.4731 -2772.4731 0.0000 LINE MINIMIZER BRACKET: DX 4.58726e-05 0.000917451 DU -0.124144 52.1626 DUDX -5546.75 133.771 113589 PRESSURE: 64 0 0 0 0 0 0 0 0 0 GPRESSURE: 64 0 0 0 0 0 0 0 0 0 ENERGY: 64 59.9431 254.8958 263.0311 10.1918 -3057.8479 -302.8105 0.0000 0.0000 0.0000 -2772.5966 0.0000 -2772.5966 -2772.5966 0.0000 LINE MINIMIZER BRACKET: DX 4.58726e-06 0.000917451 DU -0.000689038 52.1626 DUDX -434.166 133.771 113589 PRESSURE: 65 0 0 0 0 0 0 0 0 0 GPRESSURE: 65 0 0 0 0 0 0 0 0 0 ENERGY: 65 60.0377 254.8357 263.0257 10.2030 -3057.8489 -302.8505 0.0000 0.0000 0.0000 -2772.5974 0.0000 -2772.5974 -2772.5974 0.0000 LINE MINIMIZER BRACKET: DX 3.50682e-06 1.08044e-06 DU -0.000761308 7.22699e-05 DUDX -434.166 0.00679293 133.771 LINE MINIMIZER REDUCING GRADIENT FROM 58912.9 TO 58.9129 PRESSURE: 66 0 0 0 0 0 0 0 0 0 GPRESSURE: 66 0 0 0 0 0 0 0 0 0 ENERGY: 66 57.4094 243.0717 262.1886 8.9438 -3060.6334 -307.9266 0.0000 0.0000 0.0000 -2796.9466 0.0000 -2796.9466 -2796.9466 0.0000 PRESSURE: 67 0 0 0 0 0 0 0 0 0 GPRESSURE: 67 0 0 0 0 0 0 0 0 0 ENERGY: 67 61.6606 236.9765 261.5199 8.0384 -3063.4434 -312.3856 0.0000 0.0000 0.0000 -2807.6337 0.0000 -2807.6337 -2807.6337 0.0000 PRESSURE: 68 0 0 0 0 0 0 0 0 0 GPRESSURE: 68 0 0 0 0 0 0 0 0 0 ENERGY: 68 91.4933 241.6934 260.6164 7.2568 -3069.1422 -319.6678 0.0000 0.0000 0.0000 -2787.7501 0.0000 -2787.7501 -2787.7501 0.0000 LINE MINIMIZER BRACKET: DX 0.000529104 0.00105821 DU -10.6871 19.8835 DUDX -33121.2 -7257.02 44978.1 PRESSURE: 69 0 0 0 0 0 0 0 0 0 GPRESSURE: 69 0 0 0 0 0 0 0 0 0 ENERGY: 69 64.0917 236.2857 261.3610 7.8480 -3064.2309 -313.5264 0.0000 0.0000 0.0000 -2808.1708 0.0000 -2808.1708 -2808.1708 0.0000 LINE MINIMIZER BRACKET: DX 0.000147416 0.000910793 DU -0.537085 20.4206 DUDX -7257.02 -27.6079 44978.1 LINE MINIMIZER REDUCING GRADIENT FROM 50125.3 TO 50.1253 PRESSURE: 70 0 0 0 0 0 0 0 0 0 GPRESSURE: 70 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 57.8535 230.9552 260.5750 6.9613 -3065.0493 -317.2919 0.0000 0.0000 0.0000 -2825.9961 0.0000 -2825.9961 -2825.9961 0.0000 PRESSURE: 71 0 0 0 0 0 0 0 0 0 GPRESSURE: 71 0 0 0 0 0 0 0 0 0 ENERGY: 71 57.8018 228.8000 259.9296 6.4493 -3065.9025 -320.6069 0.0000 0.0000 0.0000 -2833.5286 0.0000 -2833.5286 -2833.5286 0.0000 PRESSURE: 72 0 0 0 0 0 0 0 0 0 GPRESSURE: 72 0 0 0 0 0 0 0 0 0 ENERGY: 72 76.7941 234.1419 258.9608 6.6226 -3067.7108 -325.9389 0.0000 0.0000 0.0000 -2817.1303 0.0000 -2817.1303 -2817.1303 0.0000 LINE MINIMIZER BRACKET: DX 0.000457455 0.000914911 DU -7.53245 16.3982 DUDX -27763.7 -5116.75 41211.3 PRESSURE: 73 0 0 0 0 0 0 0 0 0 GPRESSURE: 73 0 0 0 0 0 0 0 0 0 ENERGY: 73 58.6426 228.7557 259.8028 6.3882 -3066.0966 -321.2835 0.0000 0.0000 0.0000 -2833.7908 0.0000 -2833.7908 -2833.7908 0.0000 LINE MINIMIZER BRACKET: DX 0.000101592 0.000813319 DU -0.262273 16.6605 DUDX -5116.75 -43.7725 41211.3 LINE MINIMIZER REDUCING GRADIENT FROM 46571 TO 46.571 PRESSURE: 74 0 0 0 0 0 0 0 0 0 GPRESSURE: 74 0 0 0 0 0 0 0 0 0 ENERGY: 74 53.9526 223.3690 259.1574 6.0633 -3067.4754 -324.6175 0.0000 0.0000 0.0000 -2849.5505 0.0000 -2849.5505 -2849.5505 0.0000 PRESSURE: 75 0 0 0 0 0 0 0 0 0 GPRESSURE: 75 0 0 0 0 0 0 0 0 0 ENERGY: 75 53.6009 220.4878 258.6024 5.9468 -3068.8672 -327.5899 0.0000 0.0000 0.0000 -2857.8192 0.0000 -2857.8192 -2857.8192 0.0000 PRESSURE: 76 0 0 0 0 0 0 0 0 0 GPRESSURE: 76 0 0 0 0 0 0 0 0 0 ENERGY: 76 65.0526 222.4959 257.7178 6.3431 -3071.6895 -332.5126 0.0000 0.0000 0.0000 -2852.5926 0.0000 -2852.5926 -2852.5926 0.0000 LINE MINIMIZER BRACKET: DX 0.000420396 0.000840792 DU -8.26865 5.22653 DUDX -28495.4 -10916.6 23152.9 PRESSURE: 77 0 0 0 0 0 0 0 0 0 GPRESSURE: 77 0 0 0 0 0 0 0 0 0 ENERGY: 77 55.5351 219.9885 258.2902 5.9818 -3069.7609 -329.3031 0.0000 0.0000 0.0000 -2859.2685 0.0000 -2859.2685 -2859.2685 0.0000 LINE MINIMIZER BRACKET: DX 0.000267866 0.000572926 DU -1.44934 6.67587 DUDX -10916.6 70.5796 23152.9 PRESSURE: 78 0 0 0 0 0 0 0 0 0 GPRESSURE: 78 0 0 0 0 0 0 0 0 0 ENERGY: 78 55.2680 219.9910 258.3201 5.9744 -3069.6713 -329.1380 0.0000 0.0000 0.0000 -2859.2558 0.0000 -2859.2558 -2859.2558 0.0000 LINE MINIMIZER BRACKET: DX 2.67866e-05 0.000572926 DU -0.0127347 6.67587 DUDX -1021.63 70.5796 23152.9 PRESSURE: 79 0 0 0 0 0 0 0 0 0 GPRESSURE: 79 0 0 0 0 0 0 0 0 0 ENERGY: 79 55.5076 219.9883 258.2932 5.9810 -3069.7519 -329.2867 0.0000 0.0000 0.0000 -2859.2685 0.0000 -2859.2685 -2859.2685 0.0000 LINE MINIMIZER BRACKET: DX 2.4108e-05 2.67866e-06 DU -0.0127776 4.28606e-05 DUDX -1021.63 -38.5804 70.5796 LINE MINIMIZER REDUCING GRADIENT FROM 28593.6 TO 28.5936 PRESSURE: 80 0 0 0 0 0 0 0 0 0 GPRESSURE: 80 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 52.4746 216.6867 257.7009 5.5974 -3070.7813 -332.2365 0.0000 0.0000 0.0000 -2870.5581 0.0000 -2870.5581 -2870.5581 0.0000 PRESSURE: 81 0 0 0 0 0 0 0 0 0 GPRESSURE: 81 0 0 0 0 0 0 0 0 0 ENERGY: 81 51.6276 215.1655 257.1591 5.3473 -3071.8156 -334.9947 0.0000 0.0000 0.0000 -2877.5108 0.0000 -2877.5108 -2877.5108 0.0000 PRESSURE: 82 0 0 0 0 0 0 0 0 0 GPRESSURE: 82 0 0 0 0 0 0 0 0 0 ENERGY: 82 56.4230 217.5356 256.2308 5.2664 -3073.8982 -339.9682 0.0000 0.0000 0.0000 -2878.4106 0.0000 -2878.4106 -2878.4106 0.0000 PRESSURE: 83 0 0 0 0 0 0 0 0 0 GPRESSURE: 83 0 0 0 0 0 0 0 0 0 ENERGY: 83 91.7615 244.3457 255.0817 6.9349 -3078.1133 -347.8868 0.0000 0.0000 0.0000 -2827.8764 0.0000 -2827.8764 -2827.8764 0.0000 LINE MINIMIZER BRACKET: DX 0.000941512 0.00188302 DU -0.899874 50.5343 DUDX -10165.9 8262.7 45551.5 PRESSURE: 84 0 0 0 0 0 0 0 0 0 GPRESSURE: 84 0 0 0 0 0 0 0 0 0 ENERGY: 84 53.2086 215.5752 256.6207 5.2318 -3072.9626 -337.8264 0.0000 0.0000 0.0000 -2880.1527 0.0000 -2880.1527 -2880.1527 0.0000 LINE MINIMIZER BRACKET: DX 0.000519564 0.000421948 DU -2.64198 1.7421 DUDX -10165.9 -2.67131 8262.7 LINE MINIMIZER REDUCING GRADIENT FROM 25044.8 TO 25.0448 PRESSURE: 85 0 0 0 0 0 0 0 0 0 GPRESSURE: 85 0 0 0 0 0 0 0 0 0 ENERGY: 85 51.9199 211.1823 256.0600 5.1882 -3074.0034 -342.4620 0.0000 0.0000 0.0000 -2892.1151 0.0000 -2892.1151 -2892.1151 0.0000 PRESSURE: 86 0 0 0 0 0 0 0 0 0 GPRESSURE: 86 0 0 0 0 0 0 0 0 0 ENERGY: 86 61.8223 213.0503 255.8011 5.5985 -3075.0685 -346.5787 0.0000 0.0000 0.0000 -2885.3750 0.0000 -2885.3750 -2885.3750 0.0000 LINE MINIMIZER BRACKET: DX 0.000848574 0.000848574 DU -11.9624 6.74012 DUDX -25044.8 -3114.95 19041.9 PRESSURE: 87 0 0 0 0 0 0 0 0 0 GPRESSURE: 87 0 0 0 0 0 0 0 0 0 ENERGY: 87 52.6317 211.0675 256.0051 5.2188 -3074.1520 -343.0729 0.0000 0.0000 0.0000 -2892.3018 0.0000 -2892.3018 -2892.3018 0.0000 LINE MINIMIZER BRACKET: DX 0.00011952 0.000729054 DU -0.186734 6.92686 DUDX -3114.95 -9.03156 19041.9 LINE MINIMIZER REDUCING GRADIENT FROM 19458.3 TO 19.4583 PRESSURE: 88 0 0 0 0 0 0 0 0 0 GPRESSURE: 88 0 0 0 0 0 0 0 0 0 ENERGY: 88 51.3959 209.1348 255.7898 5.2036 -3075.5508 -345.0214 0.0000 0.0000 0.0000 -2899.0482 0.0000 -2899.0482 -2899.0482 0.0000 PRESSURE: 89 0 0 0 0 0 0 0 0 0 GPRESSURE: 89 0 0 0 0 0 0 0 0 0 ENERGY: 89 52.1162 208.2260 255.6091 5.2423 -3076.9543 -346.8617 0.0000 0.0000 0.0000 -2902.6224 0.0000 -2902.6224 -2902.6224 0.0000 PRESSURE: 90 0 0 0 0 0 0 0 0 0 GPRESSURE: 90 0 0 0 0 0 0 0 0 0 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 59.4267 209.4807 255.3521 5.4820 -3079.7754 -350.2242 0.0000 0.0000 0.0000 -2900.2580 0.0000 -2900.2580 -2900.2580 0.0000 LINE MINIMIZER BRACKET: DX 0.000428279 0.000856559 DU -3.57416 2.36434 DUDX -12047.8 -4643.56 10166.6 PRESSURE: 91 0 0 0 0 0 0 0 0 0 GPRESSURE: 91 0 0 0 0 0 0 0 0 0 ENERGY: 91 53.5660 208.1786 255.5134 5.2942 -3077.8369 -347.9614 0.0000 0.0000 0.0000 -2903.2461 0.0000 -2903.2461 -2903.2461 0.0000 LINE MINIMIZER BRACKET: DX 0.00026861 0.000587949 DU -0.623737 2.98807 DUDX -4643.56 -0.587003 10166.6 LINE MINIMIZER REDUCING GRADIENT FROM 20891.4 TO 20.8914 PRESSURE: 92 0 0 0 0 0 0 0 0 0 GPRESSURE: 92 0 0 0 0 0 0 0 0 0 ENERGY: 92 52.7262 205.9355 255.3912 5.2560 -3078.9010 -350.1853 0.0000 0.0000 0.0000 -2909.7775 0.0000 -2909.7775 -2909.7775 0.0000 PRESSURE: 93 0 0 0 0 0 0 0 0 0 GPRESSURE: 93 0 0 0 0 0 0 0 0 0 ENERGY: 93 53.1532 204.6263 255.3081 5.2846 -3079.9674 -352.2799 0.0000 0.0000 0.0000 -2913.8751 0.0000 -2913.8751 -2913.8751 0.0000 PRESSURE: 94 0 0 0 0 0 0 0 0 0 GPRESSURE: 94 0 0 0 0 0 0 0 0 0 ENERGY: 94 57.8210 204.7923 255.2609 5.5425 -3082.1069 -356.0908 0.0000 0.0000 0.0000 -2914.7809 0.0000 -2914.7809 -2914.7809 0.0000 PRESSURE: 95 0 0 0 0 0 0 0 0 0 GPRESSURE: 95 0 0 0 0 0 0 0 0 0 ENERGY: 95 82.6495 216.1040 255.6577 6.8640 -3086.4094 -362.2396 0.0000 0.0000 0.0000 -2887.3739 0.0000 -2887.3739 -2887.3739 0.0000 LINE MINIMIZER BRACKET: DX 0.000741934 0.00148387 DU -0.905796 27.407 DUDX -7769.45 5328.23 31667.6 PRESSURE: 96 0 0 0 0 0 0 0 0 0 GPRESSURE: 96 0 0 0 0 0 0 0 0 0 ENERGY: 96 55.3068 204.2786 255.2608 5.4053 -3081.2356 -354.6007 0.0000 0.0000 0.0000 -2915.5849 0.0000 -2915.5849 -2915.5849 0.0000 LINE MINIMIZER BRACKET: DX 0.000440121 0.000301812 DU -1.70973 0.803929 DUDX -7769.45 -0.362966 5328.23 LINE MINIMIZER REDUCING GRADIENT FROM 16471.5 TO 16.4715 PRESSURE: 97 0 0 0 0 0 0 0 0 0 GPRESSURE: 97 0 0 0 0 0 0 0 0 0 ENERGY: 97 55.5764 200.2360 255.2962 5.3296 -3082.7194 -357.9413 0.0000 0.0000 0.0000 -2924.2225 0.0000 -2924.2225 -2924.2225 0.0000 PRESSURE: 98 0 0 0 0 0 0 0 0 0 GPRESSURE: 98 0 0 0 0 0 0 0 0 0 ENERGY: 98 60.4262 199.3960 255.3844 5.4211 -3084.2064 -360.8694 0.0000 0.0000 0.0000 -2924.4481 0.0000 -2924.4481 -2924.4481 0.0000 PRESSURE: 99 0 0 0 0 0 0 0 0 0 GPRESSURE: 99 0 0 0 0 0 0 0 0 0 ENERGY: 99 83.8245 207.3716 255.8129 6.0899 -3087.1922 -365.5330 0.0000 0.0000 0.0000 -2899.6262 0.0000 -2899.6262 -2899.6262 0.0000 LDB: ============= START OF LOAD BALANCING ============== 8.55686 LDB: ============== END OF LOAD BALANCING =============== 8.55687 LDB: =============== DONE WITH MIGRATION ================ 8.55708 LINE MINIMIZER BRACKET: DX 0.000780173 0.00156035 DU -0.225541 24.8218 DUDX -5677.76 5100.38 26748.2 PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 Info: Initial time: 1 CPUs 0.0844673 s/step 0.488815 days/ns 41.9336 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 60.4262 199.3960 255.3844 5.4211 -3084.2064 -360.8694 0.0000 0.0000 0.0000 -2924.4481 0.0000 -2924.4481 -2924.4481 0.0000 REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN. TCL: Running for 2500 steps PRESSURE: 100 0 0 0 0 0 0 0 0 0 GPRESSURE: 100 0 0 0 0 0 0 0 0 0 ENERGY: 100 56.4714 199.6193 255.3653 5.4142 -3080.1612 -359.9208 0.0000 0.0000 949.4709 -1973.7408 311.8769 -2923.2117 -1974.8051 311.8769 LDB: ============= START OF LOAD BALANCING ============== 12.3797 LDB: ============== END OF LOAD BALANCING =============== 12.3797 LDB: =============== DONE WITH MIGRATION ================ 12.3799 Info: Initial time: 1 CPUs 0.0760127 s/step 0.439888 days/ns 41.9336 MB memory LDB: ============= START OF LOAD BALANCING ============== 16.1522 LDB: ============== END OF LOAD BALANCING =============== 16.1523 LDB: =============== DONE WITH MIGRATION ================ 16.1525 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 Info: Initial time: 1 CPUs 0.0754623 s/step 0.436703 days/ns 42.0625 MB memory ENERGY: 200 167.0864 504.8371 280.0189 22.4558 -3117.6875 -343.4218 0.0000 0.0000 589.3276 -1897.3836 193.5791 -2486.7112 -1891.1185 187.1560 Info: Initial time: 1 CPUs 0.0744172 s/step 0.430655 days/ns 42.1992 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE AT STEP 250 The last position output (seq=250) takes 0.042 seconds, 42.199 MB of memory in use PRESSURE: 300 0 0 0 0 0 0 0 0 0 GPRESSURE: 300 0 0 0 0 0 0 0 0 0 PRESSAVG: 300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 300 0 0 0 0 0 0 0 0 0 Info: Benchmark time: 1 CPUs 0.0743189 s/step 0.430086 days/ns 42.1992 MB memory ENERGY: 300 183.9440 521.7511 269.1503 27.4102 -3111.3422 -352.6869 0.0000 0.0000 627.7182 -1834.0553 206.1894 -2461.7735 -1830.0125 203.0313 Info: Benchmark time: 1 CPUs 0.0724984 s/step 0.419551 days/ns 42.1992 MB memory 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 Info: Benchmark time: 1 CPUs 0.0720409 s/step 0.416903 days/ns 42.1992 MB memory ENERGY: 400 189.1191 515.9748 267.1271 34.2641 -3117.0444 -325.6287 0.0000 0.0000 656.5583 -1779.6296 215.6626 -2436.1878 -1773.3896 210.5265 PRESSURE: 500 0 0 0 0 0 0 0 0 0 GPRESSURE: 500 0 0 0 0 0 0 0 0 0 PRESSAVG: 500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 500 0 0 0 0 0 0 0 0 0 ENERGY: 500 195.8413 529.0876 281.1364 31.3150 -3109.2700 -324.0721 0.0000 0.0000 677.1211 -1718.8408 222.4170 -2395.9619 -1711.2268 219.6447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.049 seconds, 42.352 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.035 seconds, 42.352 MB of memory in use 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 ENERGY: 600 200.8610 553.9418 272.3799 28.1195 -3127.0017 -333.5267 0.0000 0.0000 723.7499 -1681.4762 237.7334 -2405.2261 -1674.6937 229.5062 PRESSURE: 700 0 0 0 0 0 0 0 0 0 GPRESSURE: 700 0 0 0 0 0 0 0 0 0 PRESSAVG: 700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 700 0 0 0 0 0 0 0 0 0 ENERGY: 700 215.0932 582.6264 264.9747 28.1850 -3135.6589 -327.9473 0.0000 0.0000 723.7854 -1648.9414 237.7450 -2372.7268 -1642.5359 233.8904 WRITING COORDINATES TO DCD FILE AT STEP 750 The last position output (seq=750) takes 0.000 seconds, 42.352 MB of memory in use 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 ENERGY: 800 223.3739 586.0034 280.4458 31.8997 -3130.7683 -331.2147 0.0000 0.0000 736.1494 -1604.1108 241.8063 -2340.2601 -1594.9462 238.9575 PRESSURE: 900 0 0 0 0 0 0 0 0 0 GPRESSURE: 900 0 0 0 0 0 0 0 0 0 PRESSAVG: 900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 900 0 0 0 0 0 0 0 0 0 ENERGY: 900 217.1558 580.8099 293.3841 35.2599 -3118.7103 -332.1744 0.0000 0.0000 745.2089 -1579.0662 244.7821 -2324.2751 -1570.5270 245.2550 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 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 223.2243 603.5473 291.4463 30.6176 -3117.0818 -342.2101 0.0000 0.0000 783.0643 -1527.3921 257.2166 -2310.4564 -1517.9988 254.3366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING COORDINATES TO DCD FILE AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.060 seconds, 42.621 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.041 seconds, 42.621 MB of memory in use PRESSURE: 1100 0 0 0 0 0 0 0 0 0 GPRESSURE: 1100 0 0 0 0 0 0 0 0 0 PRESSAVG: 1100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1100 0 0 0 0 0 0 0 0 0 ENERGY: 1100 222.5294 602.0338 291.4011 29.9745 -3110.1802 -335.1192 0.0000 0.0000 798.0757 -1501.2850 262.1475 -2299.3607 -1493.0336 258.8599 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 ENERGY: 1200 227.6598 621.9037 307.2267 32.7525 -3133.9120 -319.7158 0.0000 0.0000 782.2480 -1481.8371 256.9485 -2264.0850 -1473.2684 264.4597 WRITING COORDINATES TO DCD FILE AT STEP 1250 The last position output (seq=1250) takes 0.000 seconds, 42.621 MB of memory in use PRESSURE: 1300 0 0 0 0 0 0 0 0 0 GPRESSURE: 1300 0 0 0 0 0 0 0 0 0 PRESSAVG: 1300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1300 0 0 0 0 0 0 0 0 0 ENERGY: 1300 238.6734 621.8218 304.9785 44.7257 -3126.4286 -320.1027 0.0000 0.0000 800.0153 -1436.3165 262.7846 -2236.3318 -1427.3986 267.1671 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 ENERGY: 1400 236.2867 644.9889 297.3511 39.9589 -3124.1633 -323.2600 0.0000 0.0000 832.9507 -1395.8871 273.6030 -2228.8377 -1386.1060 272.2814 PRESSURE: 1500 0 0 0 0 0 0 0 0 0 GPRESSURE: 1500 0 0 0 0 0 0 0 0 0 PRESSAVG: 1500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1500 0 0 0 0 0 0 0 0 0 ENERGY: 1500 220.3333 643.2188 294.9644 38.6390 -3114.9774 -333.4275 0.0000 0.0000 865.7871 -1385.4625 284.3890 -2251.2496 -1375.1492 278.0467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 WRITING COORDINATES TO DCD FILE AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.078 seconds, 42.621 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.039 seconds, 42.621 MB of memory in use 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 ENERGY: 1600 230.7931 663.2303 293.7450 28.5814 -3126.7541 -322.1697 0.0000 0.0000 862.3261 -1370.2481 283.2521 -2232.5742 -1359.6758 280.7793 PRESSURE: 1700 0 0 0 0 0 0 0 0 0 GPRESSURE: 1700 0 0 0 0 0 0 0 0 0 PRESSAVG: 1700 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1700 0 0 0 0 0 0 0 0 0 ENERGY: 1700 243.5509 654.4185 289.7225 36.0514 -3139.1534 -320.6043 0.0000 0.0000 885.9419 -1350.0724 291.0093 -2236.0144 -1339.5253 281.5805 WRITING COORDINATES TO DCD FILE AT STEP 1750 The last position output (seq=1750) takes 0.000 seconds, 42.621 MB of memory in use 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 ENERGY: 1800 231.5778 639.2837 294.0608 38.6653 -3110.7277 -340.3247 0.0000 0.0000 908.5955 -1338.8693 298.4504 -2247.4648 -1327.0524 287.4173 PRESSURE: 1900 0 0 0 0 0 0 0 0 0 GPRESSURE: 1900 0 0 0 0 0 0 0 0 0 PRESSAVG: 1900 0 0 0 0 0 0 0 0 0 GPRESSAVG: 1900 0 0 0 0 0 0 0 0 0 ENERGY: 1900 257.0659 666.9087 298.6819 35.6949 -3123.1402 -306.9069 0.0000 0.0000 870.8131 -1300.8827 286.0399 -2171.6958 -1291.9899 287.0700 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 TIMING: 2000 CPU: 146.864, 0.0726723/step Wall: 146.864, 0.0726723/step, 0.012112 hours remaining, 42.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 237.2388 713.1903 295.3378 39.0324 -3125.6874 -344.8560 0.0000 0.0000 883.1159 -1302.6282 290.0810 -2185.7441 -1290.7938 294.1704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 WRITING COORDINATES TO DCD FILE AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.082 seconds, 42.621 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.045 seconds, 42.621 MB of memory in use PRESSURE: 2100 0 0 0 0 0 0 0 0 0 GPRESSURE: 2100 0 0 0 0 0 0 0 0 0 PRESSAVG: 2100 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2100 0 0 0 0 0 0 0 0 0 ENERGY: 2100 244.6386 654.2914 293.8027 48.5770 -3100.1204 -312.7777 0.0000 0.0000 876.4629 -1295.1255 287.8957 -2171.5884 -1284.9711 291.0145 LDB: ============= START OF LOAD BALANCING ============== 157.745 LDB: ============== END OF LOAD BALANCING =============== 157.745 LDB: =============== DONE WITH MIGRATION ================ 157.745 LDB: ============= START OF LOAD BALANCING ============== 161.352 LDB: ============== END OF LOAD BALANCING =============== 161.352 LDB: =============== DONE WITH MIGRATION ================ 161.353 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 ENERGY: 2200 234.9645 687.2277 288.2551 42.6804 -3119.7213 -309.9997 0.0000 0.0000 883.4605 -1293.1328 290.1942 -2176.5933 -1282.7235 293.9639 WRITING COORDINATES TO DCD FILE AT STEP 2250 The last position output (seq=2250) takes 0.000 seconds, 42.621 MB of memory in use PRESSURE: 2300 0 0 0 0 0 0 0 0 0 GPRESSURE: 2300 0 0 0 0 0 0 0 0 0 PRESSAVG: 2300 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2300 0 0 0 0 0 0 0 0 0 ENERGY: 2300 242.0301 700.1399 284.9531 40.1280 -3111.1338 -336.0764 0.0000 0.0000 888.6526 -1291.3065 291.8997 -2179.9590 -1279.0107 292.8468 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 ENERGY: 2400 243.9083 664.8449 291.7243 40.9200 -3128.8487 -311.7835 0.0000 0.0000 956.1629 -1243.0718 314.0751 -2199.2347 -1231.6685 298.3453 PRESSURE: 2500 0 0 0 0 0 0 0 0 0 GPRESSURE: 2500 0 0 0 0 0 0 0 0 0 PRESSAVG: 2500 0 0 0 0 0 0 0 0 0 GPRESSAVG: 2500 0 0 0 0 0 0 0 0 0 ENERGY: 2500 273.4770 712.0923 288.1444 41.6852 -3139.0537 -320.6989 0.0000 0.0000 916.0078 -1228.3459 300.8852 -2144.3537 -1219.0460 300.1779 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 WRITING COORDINATES TO DCD FILE AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.052 seconds, 42.621 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.039 seconds, 42.621 MB of memory in use 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 ENERGY: 2600 244.8766 701.1822 287.6907 33.2073 -3135.5173 -309.0629 0.0000 0.0000 933.0311 -1244.5922 306.4769 -2177.6234 -1232.3224 300.0832 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2600 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 2600 CLOSING COORDINATE DCD FILE The last position output (seq=-2) takes 0.075 seconds, 42.621 MB of memory in use WRITING VELOCITIES TO OUTPUT FILE AT STEP 2600 The last velocity output (seq=-2) takes 0.061 seconds, 42.621 MB of memory in use ==================================================== WallClock: 190.560471 CPUTime: 190.560471 Memory: 42.621094 MB Program finished.