Using binaries in /Projects/namd2/bin/current/Linux64-multicore Charm++: standalone mode (not using charmrun) Charm++> Running in Multicore mode: 8 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 (8-way SMP). Charm++> cpu topology info is gathered in 0.001 seconds. Info: NAMD 2.11 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 60700 for multicore-linux64-iccstatic Info: Built Mon Dec 21 10:53:08 CST 2015 by jim on despina.ks.uiuc.edu Info: 1 NAMD 2.11 Linux-x86_64-multicore 8 banjul.ks.uiuc.edu zhewu Info: Running on 8 processors, 1 nodes, 1 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0152831 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 558.562 MB of memory in use based on /proc/self/stat Info: Configuration file is ubq_ws_eq.conf Info: Working in the current directory /Scr/zhewu/tutor/my-namd-tutorial/namd-tutorial-files/1-2-sphere 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_ws_eq.dcd Info: DCD FREQUENCY 250 Info: DCD FIRST STEP 250 Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME ubq_ws_eq Info: BINARY OUTPUT FILES WILL BE USED Info: RESTART FILENAME ubq_ws_eq.restart Info: RESTART FREQUENCY 500 Info: BINARY RESTART FILES WILL BE USED Info: SWITCHING ACTIVE Info: SWITCHING ON 10 Info: SWITCHING OFF 12 Info: PAIRLIST DISTANCE 14 Info: PAIRLIST SHRINK RATE 0.01 Info: PAIRLIST GROW RATE 0.01 Info: PAIRLIST TRIGGER 0.3 Info: PAIRLISTS PER CYCLE 2 Info: PAIRLISTS ENABLED Info: MARGIN 0 Info: HYDROGEN GROUP CUTOFF 2.5 Info: PATCH DIMENSION 16.5 Info: ENERGY OUTPUT STEPS 100 Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL Info: TIMING OUTPUT STEPS 1000 Info: SPHERICAL BOUNDARY CONDITIONS ACTIVE Info: RADIUS #1 26 Info: FORCE CONSTANT #1 10 Info: EXPONENT #1 2 Info: SPHERE BOUNDARY CENTER(30.3082, 28.805, 15.354) Info: LANGEVIN DYNAMICS ACTIVE Info: LANGEVIN TEMPERATURE 310 Info: LANGEVIN USING BBK INTEGRATOR Info: LANGEVIN DAMPING COEFFICIENT IS 1 INVERSE PS Info: LANGEVIN DYNAMICS NOT APPLIED TO HYDROGENS Info: MULTILEVEL SUMMATION METHOD (MSM) FOR ELECTROSTATICS ACTIVE Info: MSM WITH C1 CUBIC INTERPOLATION AND C2 TAYLOR SPLITTING Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 2 Info: USING VERLET I (r-RESPA) MTS SCHEME. Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS Info: RIGID BONDS TO HYDROGEN : ALL Info: ERROR TOLERANCE : 1e-08 Info: MAX ITERATIONS : 100 Info: RIGID WATER USING SETTLE ALGORITHM Info: RANDOM NUMBER SEED 1475607952 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB ../common/ubq_ws.pdb Info: STRUCTURE FILE ../common/ubq_ws.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: 0.0752699 Info: TIME FOR READING PDB FILE: 0.015137 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 6682 ATOMS Info: 4871 BONDS Info: 4074 ANGLES Info: 3293 DIHEDRALS Info: 204 IMPROPERS Info: 74 CROSSTERMS Info: 0 EXCLUSIONS Info: 6080 RIGID BONDS Info: 13966 DEGREES OF FREEDOM Info: 2419 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 2419 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 41298.8 amu Info: TOTAL CHARGE = 1.00955e-06 e Info: ***************************** Info: Info: Entering startup at 0.134897 s, 665.766 MB of memory in use Info: Startup phase 0 took 8.89301e-05 s, 665.766 MB of memory in use Info: ADDED 12209 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.00398803 s, 667.246 MB of memory in use Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625 Info: NONBONDED TABLE SIZE: 769 POINTS Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556 Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 3.42196e-09 AT 0.0732877 Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 4.59334e-32 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 7.4108e-17 AT 11.9974 Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946 Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 1.53481e-26 AT 11.9974 Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.96691e-18 AT 11.9974 Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946 Info: Startup phase 2 took 0.00115705 s, 668.035 MB of memory in use Info: Startup phase 3 took 7.00951e-05 s, 668.035 MB of memory in use Info: Startup phase 4 took 0.000229836 s, 668.035 MB of memory in use Info: Startup phase 5 took 7.00951e-05 s, 668.035 MB of memory in use Info: PATCH GRID IS 4 BY 4 BY 4 Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY Info: REMOVING COM VELOCITY 0.0507374 -0.017258 0.0192576 Info: LARGEST PATCH (26) HAS 434 ATOMS Info: TORUS A SIZE 8 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 0.00242686 s, 669.23 MB of memory in use Info: MSM extending minimum X to -5 A Info: MSM extending maximum X to 60 A Info: MSM extending minimum Y to -5 A Info: MSM extending maximum Y to 60 A Info: MSM extending minimum Z to -15 A Info: MSM extending maximum Z to 46 A Info: MSM using C1 cubic interpolation Info: MSM using C2 Taylor splitting function Info: MSM block size decomposition along X is 8 grid points Info: MSM block size decomposition along Y is 8 grid points Info: MSM block size decomposition along Z is 8 grid points Info: MSM grid spacing is 2.5 A Info: MSM non-periodic padding is 2.5 A Info: MSM using 3 levels Info: level 0: [-1..31] x [-1..31] x [-1..29] Info: level 1: [-2..17] x [-2..17] x [-2..16] Info: level 2: [-2..10] x [-2..10] x [-2..9] Info: MSM finished calculating stencils Info: MSM finished creating map for grid levels Info: MSM finished creating map for patches Info: MSM has 64 interpolation / anterpolation objects (one per patch) Using MsmBlockMap for level 0 Using MsmBlockMap for level 1 Using MsmBlockMap for level 2 Using MsmGridCutoffMap Info: MSM grid level 0 decomposed into 100 blocks ( 5 x 5 x 4 ) Info: MSM grid level 1 decomposed into 27 blocks ( 3 x 3 x 3 ) Info: MSM grid level 2 decomposed into 8 blocks ( 2 x 2 x 2 ) Info: MSM grid cutoff calculation decomposed into 4627 work objects Info: Startup phase 7 took 0.0697832 s, 673.504 MB of memory in use Info: Startup phase 8 took 0.0245228 s, 673.891 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.000497103 s, 673.891 MB of memory in use Info: CREATING 964 COMPUTE OBJECTS Info: useSync: 0 useProxySync: 0 Info: Startup phase 10 took 0.00835896 s, 674.535 MB of memory in use Info: Startup phase 11 took 0.000175953 s, 674.535 MB of memory in use Info: Startup phase 12 took 0.00106502 s, 677.059 MB of memory in use Info: Finished startup at 0.247331 s, 677.059 MB of memory in use TCL: Minimizing for 100 steps ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 0 263.6137 847.5817 263.7656 10.7299 -17411.2457 1948.8251 69.9277 0.0000 0.0000 -14006.8020 0.0000 -14006.8020 -14006.8020 0.0000 MINIMIZER SLOWLY MOVING 2 ATOMS WITH BAD CONTACTS DOWNHILL ENERGY: 1 263.2889 846.9560 263.8744 10.9840 -17411.4025 1712.6659 69.9277 0.0000 0.0000 -14243.7057 0.0000 -14243.7057 -14243.7057 0.0000 MINIMIZER STARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 7.43589e+06 TO 7435.89 ENERGY: 2 181.9583 778.1007 262.9572 10.0059 -17435.7874 1446.6449 69.7579 0.0000 0.0000 -14686.3624 0.0000 -14686.3624 -14686.3624 0.0000 ENERGY: 3 151.8344 728.3565 262.2271 10.2835 -17459.8464 1337.0303 69.5884 0.0000 0.0000 -14900.5261 0.0000 -14900.5261 -14900.5261 0.0000 ENERGY: 4 172.9367 696.7813 261.6604 11.5709 -17483.5990 1279.6747 69.4194 0.0000 0.0000 -14991.5556 0.0000 -14991.5556 -14991.5556 0.0000 ENERGY: 5 244.8769 682.4147 261.2327 13.7147 -17507.0603 1243.6142 69.2507 0.0000 0.0000 -14991.9563 0.0000 -14991.9563 -14991.9563 0.0000 ENERGY: 6 366.7611 684.1463 260.9491 16.6128 -17530.2423 1218.2562 69.0826 0.0000 0.0000 -14914.4343 0.0000 -14914.4343 -14914.4343 0.0000 LINE MINIMIZER BRACKET: DX 0.000126624 0.000126624 DU -0.400679 77.522 DUDX -342257 302375 877745 ENERGY: 7 203.0005 687.8027 261.4243 12.5542 -17495.4679 1259.8924 69.3341 0.0000 0.0000 -15001.4597 0.0000 -15001.4597 -15001.4597 0.0000 LINE MINIMIZER BRACKET: DX 6.39676e-05 6.26562e-05 DU -9.90407 9.50339 DUDX -342257 -7022.17 302375 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 1.23988e+06 TO 1239.88 ENERGY: 8 104.3463 651.3648 260.8088 11.5800 -17532.3651 1244.6527 69.0905 0.0000 0.0000 -15190.5220 0.0000 -15190.5220 -15190.5220 0.0000 ENERGY: 9 70.9662 622.8520 260.2180 11.0082 -17568.9168 1231.6223 68.8478 0.0000 0.0000 -15303.4024 0.0000 -15303.4024 -15303.4024 0.0000 LDB: ============= START OF LOAD BALANCING ============== 1.02373 LDB: ============== END OF LOAD BALANCING =============== 1.02385 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1.02445 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 10 102.2090 602.9856 259.6668 10.8785 -17605.1136 1221.0854 68.6058 0.0000 0.0000 -15339.6824 0.0000 -15339.6824 -15339.6824 0.0000 ENERGY: 11 197.0741 592.8014 259.2461 11.2798 -17640.9449 1213.5700 68.3647 0.0000 0.0000 -15298.6087 0.0000 -15298.6087 -15298.6087 0.0000 LINE MINIMIZER BRACKET: DX 0.000183127 0.000183127 DU -36.28 41.0737 DUDX -408196 11489.8 436548 ENERGY: 12 96.2034 604.5672 259.7181 10.8696 -17601.5058 1222.0189 68.6300 0.0000 0.0000 -15339.4987 0.0000 -15339.4987 -15339.4987 0.0000 LINE MINIMIZER BRACKET: DX 1.83127e-05 0.000183127 DU -0.18368 41.0737 DUDX -30675.6 11489.8 436548 ENERGY: 13 100.5437 603.4065 259.6803 10.8756 -17604.1477 1221.3350 68.6123 0.0000 0.0000 -15339.6943 0.0000 -15339.6943 -15339.6943 0.0000 LINE MINIMIZER BRACKET: DX 1.3424e-05 4.88869e-06 DU -0.195561 0.0118808 DUDX -30675.6 226.444 11489.8 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM LINE MINIMIZER REDUCING GRADIENT FROM 655616 TO 655.616 ENERGY: 14 58.2152 572.1326 260.1864 8.1874 -17662.8963 1186.5060 68.1675 0.0000 0.0000 -15509.5011 0.0000 -15509.5011 -15509.5011 0.0000 ENERGY: 15 98.6116 551.4167 260.8032 7.1110 -17720.4404 1156.9725 67.7255 0.0000 0.0000 -15577.8000 0.0000 -15577.8000 -15577.8000 0.0000 ENERGY: 16 222.5372 539.8905 261.6070 7.0388 -17776.7794 1131.3161 67.2863 0.0000 0.0000 -15547.1035 0.0000 -15547.1035 -15547.1035 0.0000 LINE MINIMIZER BRACKET: DX 0.000338102 0.000338102 DU -68.2988 30.6965 DUDX -351143 -55378.5 233533 ENERGY: 17 115.6617 548.5865 260.9387 7.0326 -17731.1950 1151.8548 67.6421 0.0000 0.0000 -15579.4787 0.0000 -15579.4787 -15579.4787 0.0000 LINE MINIMIZER BRACKET: DX 6.40476e-05 0.000274054 DU -1.67871 32.3752 DUDX -55378.5 -138.938 233533 LINE MINIMIZER REDUCING GRADIENT FROM 700753 TO 700.753 ENERGY: 18 84.8436 476.9918 262.8413 8.1443 -17913.1052 1091.0390 66.2110 0.0000 0.0000 -15923.0342 0.0000 -15923.0342 -15923.0342 0.0000 ENERGY: 19 64.5284 429.9908 266.4298 13.1823 -18082.8934 1041.5825 64.8090 0.0000 0.0000 -16202.3706 0.0000 -16202.3706 -16202.3706 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 330940 TO 330.94 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 20 44.1745 408.6975 265.6840 11.4631 -18140.3017 1033.0451 64.2433 0.0000 0.0000 -16312.9942 0.0000 -16312.9942 -16312.9942 0.0000 ENERGY: 21 91.7536 397.7605 265.1446 9.9947 -18196.5837 1025.7139 63.6818 0.0000 0.0000 -16342.5345 0.0000 -16342.5345 -16342.5345 0.0000 ENERGY: 22 206.2177 398.7844 264.7939 8.8059 -18251.7155 1019.7631 63.1246 0.0000 0.0000 -16290.2259 0.0000 -16290.2259 -16290.2259 0.0000 LINE MINIMIZER BRACKET: DX 0.000455815 0.000455815 DU -29.5404 52.3086 DUDX -154146 24610.4 204924 ENERGY: 23 81.2082 398.6121 265.2070 10.1816 -18188.8928 1026.6453 63.7588 0.0000 0.0000 -16343.2797 0.0000 -16343.2797 -16343.2797 0.0000 LINE MINIMIZER BRACKET: DX 0.000393088 6.27265e-05 DU -30.2855 0.745125 DUDX -154146 -91.9536 24610.4 LINE MINIMIZER REDUCING GRADIENT FROM 447570 TO 447.57 ENERGY: 24 73.5970 346.3681 264.0617 9.2403 -18382.1441 989.1755 61.6644 0.0000 0.0000 -16638.0371 0.0000 -16638.0371 -16638.0371 0.0000 ENERGY: 25 77.9133 314.0253 265.0908 18.2225 -18559.2638 960.0353 59.6288 0.0000 0.0000 -16864.3476 0.0000 -16864.3476 -16864.3476 0.0000 MINIMIZER RESTARTING CONJUGATE GRADIENT ALGORITHM DUE TO POOR PROGRESS LINE MINIMIZER REDUCING GRADIENT FROM 350686 TO 350.686 ENERGY: 26 49.1474 297.3898 265.0428 10.9346 -18586.4084 953.3105 59.2337 0.0000 0.0000 -16951.3496 0.0000 -16951.3496 -16951.3496 0.0000 ENERGY: 27 71.6081 290.6021 266.0292 8.5756 -18613.2311 947.1880 58.8407 0.0000 0.0000 -16970.3874 0.0000 -16970.3874 -16970.3874 0.0000 ENERGY: 28 144.1125 292.5732 267.5294 9.1726 -18639.7335 941.5984 58.4497 0.0000 0.0000 -16926.2977 0.0000 -16926.2977 -16926.2977 0.0000 LINE MINIMIZER BRACKET: DX 0.000349861 0.000349861 DU -19.0378 44.0897 DUDX -149230 38035.9 211489 ENERGY: 29 62.8402 291.2478 265.7756 8.7704 -18607.7371 948.4019 58.9214 0.0000 0.0000 -16971.7798 0.0000 -16971.7798 -16971.7798 0.0000 LINE MINIMIZER BRACKET: DX 0.000277892 7.19693e-05 DU -20.4301 1.39238 DUDX -149230 589.047 38035.9 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 30 60.0263 291.5978 265.6836 8.8811 -18605.6130 948.8767 58.9525 0.0000 0.0000 -16971.5951 0.0000 -16971.5951 -16971.5951 0.0000 LINE MINIMIZER BRACKET: DX 2.77892e-05 7.19693e-05 DU -0.184692 1.39238 DUDX -14016.9 589.047 38035.9 ENERGY: 31 62.5445 291.2803 265.7662 8.7805 -18607.5246 948.4492 58.9245 0.0000 0.0000 -16971.7794 0.0000 -16971.7794 -16971.7794 0.0000 LINE MINIMIZER BRACKET: DX 2.77892e-06 7.19693e-05 DU -0.000353495 1.39238 DUDX -867.835 589.047 38035.9 LINE MINIMIZER REDUCING GRADIENT FROM 227209 TO 227.209 ENERGY: 32 47.1456 277.3895 268.3271 10.5362 -18699.5991 933.4431 57.6205 0.0000 0.0000 -17105.1371 0.0000 -17105.1371 -17105.1371 0.0000 ENERGY: 33 60.0110 281.0554 272.4688 21.0271 -18788.3959 920.5793 56.3390 0.0000 0.0000 -17176.9155 0.0000 -17176.9155 -17176.9155 0.0000 ENERGY: 34 103.5799 302.9814 277.9394 42.5223 -18873.8421 909.9540 55.0791 0.0000 0.0000 -17181.7860 0.0000 -17181.7860 -17181.7860 0.0000 ENERGY: 35 179.8438 343.7141 284.5836 76.5894 -18955.8719 901.7384 53.8400 0.0000 0.0000 -17115.5627 0.0000 -17115.5627 -17115.5627 0.0000 LINE MINIMIZER BRACKET: DX 0.000714194 0.000714194 DU -4.87057 66.2233 DUDX -54891.7 42175.8 143532 ENERGY: 36 80.9183 291.2917 275.4275 31.7907 -18837.3664 914.2486 55.6178 0.0000 0.0000 -17188.0719 0.0000 -17188.0719 -17188.0719 0.0000 LINE MINIMIZER BRACKET: DX 0.000406801 0.000307393 DU -11.1564 6.28585 DUDX -54891.7 -379.587 42175.8 ENERGY: 37 82.9149 292.3061 275.6682 32.7603 -18841.0323 913.8000 55.5636 0.0000 0.0000 -17188.0190 0.0000 -17188.0190 -17188.0190 0.0000 LINE MINIMIZER BRACKET: DX 0.000406801 3.07393e-05 DU -11.1564 0.0528399 DUDX -54891.7 -379.587 3826.78 ENERGY: 38 81.1153 291.3916 275.4515 31.8866 -18837.7331 914.2035 55.6124 0.0000 0.0000 -17188.0722 0.0000 -17188.0722 -17188.0722 0.0000 LINE MINIMIZER BRACKET: DX 3.07393e-06 2.76653e-05 DU -0.000291753 0.0531316 DUDX -379.587 40.5328 3826.78 LINE MINIMIZER REDUCING GRADIENT FROM 399699 TO 399.699 ENERGY: 39 62.5577 260.0957 274.7233 26.0154 -19056.6962 884.6262 52.1134 0.0000 0.0000 -17496.5645 0.0000 -17496.5645 -17496.5645 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 40 124.7812 264.8906 274.5845 24.4508 -19250.3821 865.0389 48.7711 0.0000 0.0000 -17647.8649 0.0000 -17647.8649 -17647.8649 0.0000 ENERGY: 41 266.2652 305.8962 275.1415 25.8969 -19418.1035 854.8871 45.5684 0.0000 0.0000 -17644.4483 0.0000 -17644.4483 -17644.4483 0.0000 LINE MINIMIZER BRACKET: DX 0.000969721 0.000969721 DU -151.3 3.41664 DUDX -236772 -75139.7 83160.7 ENERGY: 42 182.6114 279.9377 274.7570 24.8201 -19333.5470 859.0174 47.2209 0.0000 0.0000 -17665.1824 0.0000 -17665.1824 -17665.1824 0.0000 LINE MINIMIZER BRACKET: DX 0.000463144 0.000506578 DU -17.3175 20.7341 DUDX -75139.7 818.546 83160.7 ENERGY: 43 176.0188 278.0640 274.7325 24.7554 -19325.4634 859.5217 47.3740 0.0000 0.0000 -17664.9971 0.0000 -17664.9971 -17664.9971 0.0000 LINE MINIMIZER BRACKET: DX 4.63144e-05 0.000506578 DU -0.185349 20.7341 DUDX -6773.1 818.546 83160.7 ENERGY: 44 181.9440 279.7465 274.7545 24.8134 -19332.7404 859.0668 47.2362 0.0000 0.0000 -17665.1790 0.0000 -17665.1790 -17665.1790 0.0000 LINE MINIMIZER BRACKET: DX 4.63144e-06 0.000506578 DU -0.0034488 20.7341 DUDX 58.7312 818.546 83160.7 ENERGY: 45 182.6113 279.9376 274.7570 24.8201 -19333.5460 859.0174 47.2209 0.0000 0.0000 -17665.1817 0.0000 -17665.1817 -17665.1817 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 828108 TO 828.108 ENERGY: 46 101.2793 263.0216 273.0517 21.0439 -19411.9537 854.0367 45.6571 0.0000 0.0000 -17853.8634 0.0000 -17853.8634 -17853.8634 0.0000 ENERGY: 47 71.4261 257.8365 271.6853 17.9389 -19485.2141 851.0518 44.1278 0.0000 0.0000 -17971.1478 0.0000 -17971.1478 -17971.1478 0.0000 ENERGY: 48 92.2052 265.8391 270.6780 15.6167 -19553.2547 850.1127 42.6326 0.0000 0.0000 -18016.1704 0.0000 -18016.1704 -18016.1704 0.0000 ENERGY: 49 162.5232 288.4676 270.0363 14.4644 -19616.0199 851.2976 41.1707 0.0000 0.0000 -17988.0602 0.0000 -17988.0602 -17988.0602 0.0000 LDB: ============= START OF LOAD BALANCING ============== 3.91881 LDB: 137 computes have load of zero LDB: Largest compute 49 load 0.089902 is 3.4% of average load 2.609831 LDB: Average compute 0.005054 is 0.2% of average load 2.609831 LDB: Partitioning computes with target load 0.260983 LDB: Increased migratable compute count from 715 to 715 LDB: Largest unpartitionable compute is 0.005869 LDB: ============== END OF LOAD BALANCING =============== 3.92862 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.92929 LINE MINIMIZER BRACKET: DX 0.000270524 0.000270524 DU -45.0226 28.1102 DUDX -299552 -29919 243796 Info: Initial time: 8 CPUs 0.0725843 s/step 0.420048 days/ns 681.051 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 50 97.6249 267.5898 270.5880 15.4176 -19560.5003 850.1346 42.4667 0.0000 0.0000 -18016.6786 0.0000 -18016.6786 -18016.6786 0.0000 LINE MINIMIZER BRACKET: DX 3.02392e-05 0.000240284 DU -0.508265 28.6185 DUDX -29919 348.024 243796 LINE MINIMIZER REDUCING GRADIENT FROM 394197 TO 394.197 ENERGY: 51 49.4421 246.5411 268.9703 12.0961 -19628.6078 848.1256 40.8076 0.0000 0.0000 -18162.6249 0.0000 -18162.6249 -18162.6249 0.0000 ENERGY: 52 72.1805 246.5806 268.8406 11.7886 -19692.3132 848.6903 39.1902 0.0000 0.0000 -18205.0424 0.0000 -18205.0424 -18205.0424 0.0000 ENERGY: 53 166.1390 266.6999 270.2443 14.1319 -19751.5571 851.8270 37.6142 0.0000 0.0000 -18144.9007 0.0000 -18144.9007 -18144.9007 0.0000 LINE MINIMIZER BRACKET: DX 0.000502026 0.000502026 DU -42.4174 60.1416 DUDX -187144 18522.5 221002 ENERGY: 54 66.6853 245.6346 268.7826 11.6960 -19686.1092 848.5071 39.3494 0.0000 0.0000 -18205.4542 0.0000 -18205.4542 -18205.4542 0.0000 LINE MINIMIZER BRACKET: DX 0.000451823 5.02026e-05 DU -42.8292 0.411804 DUDX -187144 -2033.9 18522.5 ENERGY: 55 67.2012 245.7177 268.7875 11.7041 -19686.7285 848.5232 39.3333 0.0000 0.0000 -18205.4614 0.0000 -18205.4614 -18205.4614 0.0000 LINE MINIMIZER BRACKET: DX 5.02026e-06 4.51823e-05 DU -0.00719092 0.418995 DUDX -2033.9 13.695 18522.5 LINE MINIMIZER REDUCING GRADIENT FROM 188895 TO 188.895 ENERGY: 56 57.0425 231.6838 267.7454 12.9127 -19767.1450 842.2843 37.3397 0.0000 0.0000 -18318.1367 0.0000 -18318.1367 -18318.1367 0.0000 ENERGY: 57 129.3467 245.9540 267.4595 17.8052 -19843.4648 839.0445 35.4112 0.0000 0.0000 -18308.4436 0.0000 -18308.4436 -18308.4436 0.0000 LINE MINIMIZER BRACKET: DX 0.000918054 0.000918054 DU -112.675 9.69302 DUDX -188895 -56374.3 77502.8 ENERGY: 58 77.5052 234.2188 267.5123 14.4117 -19799.7786 840.5561 36.5195 0.0000 0.0000 -18329.0550 0.0000 -18329.0550 -18329.0550 0.0000 LINE MINIMIZER BRACKET: DX 0.000386618 0.000531436 DU -10.9184 20.6114 DUDX -56374.3 -245.931 77502.8 ENERGY: 59 81.4569 234.9607 267.4920 14.6757 -19804.2097 840.3600 36.4077 0.0000 0.0000 -18328.8567 0.0000 -18328.8567 -18328.8567 0.0000 LDB: ============= START OF LOAD BALANCING ============== 4.6496 LDB: ============== END OF LOAD BALANCING =============== 4.64969 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.6503 LINE MINIMIZER BRACKET: DX 0.000386618 5.31436e-05 DU -10.9184 0.198353 DUDX -56374.3 -245.931 7494.76 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 60 77.8880 234.2887 267.5101 14.4374 -19800.2223 840.5360 36.5083 0.0000 0.0000 -18329.0537 0.0000 -18329.0537 -18329.0537 0.0000 LINE MINIMIZER BRACKET: DX 0.000386618 5.31436e-06 DU -10.9184 0.00136826 DUDX -56374.3 -245.931 527.786 ENERGY: 61 77.5984 234.2358 267.5118 14.4180 -19799.8870 840.5512 36.5168 0.0000 0.0000 -18329.0551 0.0000 -18329.0551 -18329.0551 0.0000 LINE MINIMIZER BRACKET: DX 1.29815e-06 4.01621e-06 DU -5.71227e-05 0.00142538 DUDX -245.931 -56.992 527.786 LINE MINIMIZER REDUCING GRADIENT FROM 219283 TO 219.283 ENERGY: 62 67.9396 229.4005 267.3314 10.6357 -19927.8774 829.5699 33.2840 0.0000 0.0000 -18489.7163 0.0000 -18489.7163 -18489.7163 0.0000 ENERGY: 63 151.2626 260.2964 268.0743 11.7973 -20045.3930 825.0211 30.2401 0.0000 0.0000 -18498.7013 0.0000 -18498.7013 -18498.7013 0.0000 ENERGY: 64 320.2664 326.5926 269.8403 17.4704 -20152.0021 827.0105 27.3845 0.0000 0.0000 -18363.4373 0.0000 -18363.4373 -18363.4373 0.0000 LINE MINIMIZER BRACKET: DX 0.0010864 0.0010864 DU -8.98505 135.264 DUDX -77631.7 57963.8 184492 ENERGY: 65 103.7254 242.3390 267.6147 10.7190 -19995.0304 826.1979 31.5475 0.0000 0.0000 -18512.8870 0.0000 -18512.8870 -18512.8870 0.0000 LINE MINIMIZER BRACKET: DX 0.00061103 0.000475374 DU -23.1708 14.1857 DUDX -77631.7 -624.843 57963.8 ENERGY: 66 107.7143 243.8174 267.6509 10.7876 -20000.1381 826.0225 31.4150 0.0000 0.0000 -18512.7304 0.0000 -18512.7304 -18512.7304 0.0000 LINE MINIMIZER BRACKET: DX 0.00061103 4.75374e-05 DU -23.1708 0.156619 DUDX -77631.7 -624.843 5288.16 ENERGY: 67 104.1166 242.4837 267.6182 10.7255 -19995.5419 826.1798 31.5342 0.0000 0.0000 -18512.8840 0.0000 -18512.8840 -18512.8840 0.0000 LINE MINIMIZER BRACKET: DX 0.00061103 4.75374e-06 DU -23.1708 0.00300527 DUDX -77631.7 -624.843 -32.9963 ENERGY: 68 103.7254 242.3389 267.6147 10.7190 -19995.0303 826.1979 31.5475 0.0000 0.0000 -18512.8870 0.0000 -18512.8870 -18512.8870 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 318382 TO 318.382 ENERGY: 69 71.5178 240.6806 268.2254 12.7358 -20142.3494 818.7821 27.5949 0.0000 0.0000 -18702.8127 0.0000 -18702.8127 -18702.8127 0.0000 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 70 161.9675 280.3456 269.9385 22.1846 -20270.7471 822.2872 23.9895 0.0000 0.0000 -18690.0343 0.0000 -18690.0343 -18690.0343 0.0000 LINE MINIMIZER BRACKET: DX 0.000905715 0.000905715 DU -189.926 12.7784 DUDX -318382 -99899.6 128264 ENERGY: 71 95.7493 253.0089 268.8512 15.7735 -20200.9130 818.9559 25.9723 0.0000 0.0000 -18722.6019 0.0000 -18722.6019 -18722.6019 0.0000 LINE MINIMIZER BRACKET: DX 0.000396816 0.000508899 DU -19.7892 32.5677 DUDX -99899.6 -1104.28 128264 ENERGY: 72 100.5841 255.1630 268.9459 16.2784 -20208.1710 819.1309 25.7691 0.0000 0.0000 -18722.2997 0.0000 -18722.2997 -18722.2997 0.0000 LINE MINIMIZER BRACKET: DX 0.000396816 5.08899e-05 DU -19.7892 0.302214 DUDX -99899.6 -1104.28 11703.8 ENERGY: 73 96.2150 253.2184 268.8606 15.8227 -20201.6412 818.9718 25.9519 0.0000 0.0000 -18722.6008 0.0000 -18722.6008 -18722.6008 0.0000 LINE MINIMIZER BRACKET: DX 0.000396816 5.08899e-06 DU -19.7892 0.00117221 DUDX -99899.6 -1104.28 174.908 LINE MINIMIZER REDUCING GRADIENT FROM 338548 TO 338.548 ENERGY: 74 59.6222 254.8742 268.0314 12.7480 -20330.0279 819.5442 22.4001 0.0000 0.0000 -18892.8077 0.0000 -18892.8077 -18892.8077 0.0000 ENERGY: 75 144.3513 302.9845 268.7071 12.9211 -20439.5179 830.9872 19.2231 0.0000 0.0000 -18860.3437 0.0000 -18860.3437 -18860.3437 0.0000 LINE MINIMIZER BRACKET: DX 0.000801308 0.000801308 DU -170.207 32.464 DUDX -338548 -86272 167493 ENERGY: 76 74.9199 265.9030 268.0939 12.4839 -20369.3818 822.1900 21.2770 0.0000 0.0000 -18904.5143 0.0000 -18904.5143 -18904.5143 0.0000 LINE MINIMIZER BRACKET: DX 0.000272627 0.000528681 DU -11.7066 44.1706 DUDX -86272 -144.417 167493 LINE MINIMIZER REDUCING GRADIENT FROM 220864 TO 220.864 ENERGY: 77 55.2497 253.1421 266.3783 9.9155 -20461.0218 827.2561 18.9091 0.0000 0.0000 -19030.1711 0.0000 -19030.1711 -19030.1711 0.0000 ENERGY: 78 111.3142 266.1821 266.0233 12.3603 -20543.5069 838.2028 16.7588 0.0000 0.0000 -19032.6655 0.0000 -19032.6655 -19032.6655 0.0000 ENERGY: 79 243.3211 304.2035 267.0860 19.4824 -20616.5271 855.1497 14.8214 0.0000 0.0000 -18912.4630 0.0000 -18912.4630 -18912.4630 0.0000 LINE MINIMIZER BRACKET: DX 0.00084714 0.00084714 DU -2.49435 120.202 DUDX -75593.8 70048.6 214517 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 80 74.9257 256.8112 265.9979 10.5826 -20504.9993 832.2036 17.7645 0.0000 0.0000 -19046.7137 0.0000 -19046.7137 -19046.7137 0.0000 LINE MINIMIZER BRACKET: DX 0.000440656 0.000406484 DU -16.5426 14.0482 DUDX -75593.8 129.713 70048.6 LINE MINIMIZER REDUCING GRADIENT FROM 191057 TO 191.057 ENERGY: 81 63.9619 244.4197 265.2605 12.2876 -20585.2223 840.4336 15.9448 0.0000 0.0000 -19142.9143 0.0000 -19142.9143 -19142.9143 0.0000 ENERGY: 82 125.4177 256.1209 264.9671 15.8263 -20659.1662 852.7408 14.2860 0.0000 0.0000 -19129.8074 0.0000 -19129.8074 -19129.8074 0.0000 LINE MINIMIZER BRACKET: DX 0.000788535 0.000788535 DU -96.2006 13.1069 DUDX -191057 -52672.5 86367.6 ENERGY: 83 78.8710 245.9482 265.0946 13.4162 -20614.0643 844.6152 15.2953 0.0000 0.0000 -19150.8238 0.0000 -19150.8238 -19150.8238 0.0000 LINE MINIMIZER BRACKET: DX 0.000299693 0.000488842 DU -7.90951 21.0165 DUDX -52672.5 74.5278 86367.6 LINE MINIMIZER REDUCING GRADIENT FROM 176379 TO 176.379 ENERGY: 84 69.9259 233.3904 264.4523 13.0573 -20703.8724 855.7401 13.4960 0.0000 0.0000 -19253.8105 0.0000 -19253.8105 -19253.8105 0.0000 ENERGY: 85 123.2217 249.6597 264.7822 15.4281 -20786.5962 871.7459 11.8946 0.0000 0.0000 -19249.8640 0.0000 -19249.8640 -19249.8640 0.0000 LINE MINIMIZER BRACKET: DX 0.000889494 0.000889494 DU -102.987 3.94649 DUDX -176379 -55348.3 63603.3 ENERGY: 86 86.9316 237.3054 264.4961 13.8704 -20743.0473 862.5284 12.7302 0.0000 0.0000 -19265.1852 0.0000 -19265.1852 -19265.1852 0.0000 LINE MINIMIZER BRACKET: DX 0.000411741 0.000477753 DU -11.3748 15.3212 DUDX -55348.3 6.84071 63603.3 LINE MINIMIZER REDUCING GRADIENT FROM 162926 TO 162.926 ENERGY: 87 88.9123 236.5604 263.8664 12.6567 -20853.5618 880.7632 10.8485 0.0000 0.0000 -19359.9541 0.0000 -19359.9541 -19359.9541 0.0000 ENERGY: 88 208.8972 275.4599 264.3530 14.3256 -20952.7444 906.6609 9.2750 0.0000 0.0000 -19273.7728 0.0000 -19273.7728 -19273.7728 0.0000 LINE MINIMIZER BRACKET: DX 0.00113359 0.00113359 DU -94.7689 86.1814 DUDX -162926 -4266.25 155212 ENERGY: 89 95.5608 238.6661 263.8678 12.6914 -20863.9398 882.9950 10.6779 0.0000 0.0000 -19359.4808 0.0000 -19359.4808 -19359.4808 0.0000 LINE MINIMIZER BRACKET: DX 0.00113359 0.000113359 DU -94.7689 0.4733 DUDX -162926 -4266.25 11593.4 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 90 90.4777 237.0348 263.8700 12.6626 -20856.1476 881.3149 10.8056 0.0000 0.0000 -19359.9819 0.0000 -19359.9819 -19359.9819 0.0000 LINE MINIMIZER BRACKET: DX 2.86453e-05 8.47136e-05 DU -0.0277221 0.501022 DUDX -4266.25 -305.769 11593.4 ENERGY: 91 90.9563 237.1880 263.8695 12.6648 -20856.9296 881.4810 10.7927 0.0000 0.0000 -19359.9772 0.0000 -19359.9772 -19359.9772 0.0000 LINE MINIMIZER BRACKET: DX 2.86453e-05 8.47136e-06 DU -0.0277221 0.00462706 DUDX -4266.25 -305.769 883.931 ENERGY: 92 90.5631 237.0622 263.8699 12.6630 -20856.2879 881.3447 10.8033 0.0000 0.0000 -19359.9817 0.0000 -19359.9817 -19359.9817 0.0000 LINE MINIMIZER BRACKET: DX 2.86453e-05 1.52017e-06 DU -0.0277221 0.0001681 DUDX -4266.25 -305.769 -92.2849 ENERGY: 93 90.4777 237.0348 263.8700 12.6626 -20856.1476 881.3149 10.8056 0.0000 0.0000 -19359.9819 0.0000 -19359.9819 -19359.9819 0.0000 LINE MINIMIZER REDUCING GRADIENT FROM 142578 TO 142.578 ENERGY: 94 95.2569 253.7775 261.7035 9.0377 -21012.4118 910.6028 8.6449 0.0000 0.0000 -19473.3885 0.0000 -19473.3885 -19473.3885 0.0000 ENERGY: 95 257.2419 330.6896 262.4855 11.1848 -21144.7879 956.9243 7.0322 0.0000 0.0000 -19319.2297 0.0000 -19319.2297 -19319.2297 0.0000 LINE MINIMIZER BRACKET: DX 0.00173293 0.00173293 DU -113.407 154.159 DUDX -142578 11642.4 165753 ENERGY: 96 87.5922 249.3857 261.7929 9.1275 -20997.6229 906.9305 8.8361 0.0000 0.0000 -19473.9580 0.0000 -19473.9580 -19473.9580 0.0000 LINE MINIMIZER BRACKET: DX 0.00155964 0.000173293 DU -113.976 0.569449 DUDX -142578 -3971.67 11642.4 ENERGY: 97 89.5283 250.5032 261.7688 9.0971 -21001.6393 907.9184 8.7837 0.0000 0.0000 -19474.0398 0.0000 -19474.0398 -19474.0398 0.0000 LINE MINIMIZER BRACKET: DX 4.74159e-05 0.000125877 DU -0.0818194 0.651268 DUDX -3971.67 256.404 11642.4 ENERGY: 98 89.3294 250.3894 261.7711 9.0999 -21001.2384 907.8190 8.7889 0.0000 0.0000 -19474.0406 0.0000 -19474.0406 -19474.0406 0.0000 LINE MINIMIZER BRACKET: DX 4.26743e-05 4.74159e-06 DU -0.0825938 0.000774407 DUDX -3971.67 -166.411 256.404 ENERGY: 99 89.3795 250.4181 261.7706 9.0992 -21001.3396 907.8441 8.7876 0.0000 0.0000 -19474.0406 0.0000 -19474.0406 -19474.0406 0.0000 LDB: ============= START OF LOAD BALANCING ============== 7.53766 LDB: 146 computes have load of zero LDB: Largest compute 49 load 0.090531 is 3.5% of average load 2.608715 LDB: Average compute 0.005087 is 0.2% of average load 2.608715 LDB: TIME 7.54739 LOAD: AVG 2.60872 MAX 2.88349 PROXIES: TOTAL 84 MAXPE 17 MAXPATCH 5 None MEM: 681.805 MB LDB: TIME 7.54792 LOAD: AVG 2.60872 MAX 3.09737 PROXIES: TOTAL 84 MAXPE 17 MAXPATCH 5 TorusLB MEM: 681.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7.54861 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7.54923 LINE MINIMIZER BRACKET: DX 1.1965e-06 3.54509e-06 DU -5.51192e-05 0.000829527 DUDX -166.411 -59.7163 256.404 LINE MINIMIZER REDUCING GRADIENT FROM 166265 TO 166.265 Info: Initial time: 8 CPUs 0.0720993 s/step 0.417241 days/ns 681.805 MB memory ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 100 89.3795 250.4181 261.7706 9.0992 -21001.3396 907.8441 8.7876 0.0000 0.0000 -19474.0406 0.0000 -19474.0406 -19474.0406 0.0000 REINITIALIZING VELOCITIES AT STEP 100 TO 310 KELVIN. TCL: Running for 2500 steps ENERGY: 100 89.3795 250.4181 261.7706 9.0992 -21001.3396 907.8441 8.7876 0.0000 4226.5203 -15247.5203 304.5799 -19474.0406 -15255.3666 304.5799 LDB: ============= START OF LOAD BALANCING ============== 9.85436 LDB: 137 computes have load of zero LDB: Largest compute 49 load 0.105931 is 5.3% of average load 1.993149 LDB: Average compute 0.006282 is 0.3% of average load 1.993149 LDB: TIME 9.86339 LOAD: AVG 1.99315 MAX 2.30476 PROXIES: TOTAL 84 MAXPE 17 MAXPATCH 5 None MEM: 682.16 MB LDB: TIME 9.86364 LOAD: AVG 1.99315 MAX 2.30476 PROXIES: TOTAL 84 MAXPE 17 MAXPATCH 5 RefineTorusLB MEM: 682.16 MB LDB: TIME 9.86556 LOAD: AVG 1.99315 MAX 2.03536 PROXIES: TOTAL 92 MAXPE 17 MAXPATCH 5 RefineTorusLB MEM: 682.16 MB LDB: ============== END OF LOAD BALANCING =============== 9.86638 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9.86734 Info: Initial time: 8 CPUs 0.0464086 s/step 0.268568 days/ns 682.289 MB memory LDB: ============= START OF LOAD BALANCING ============== 11.8645 LDB: 128 computes have load of zero LDB: Largest compute 34 load 0.106018 is 5.4% of average load 1.945860 LDB: Average compute 0.006273 is 0.3% of average load 1.945860 LDB: TIME 11.8738 LOAD: AVG 1.94586 MAX 1.99724 PROXIES: TOTAL 84 MAXPE 17 MAXPATCH 5 None MEM: 682.957 MB LDB: TIME 11.8741 LOAD: AVG 1.94586 MAX 1.99724 PROXIES: TOTAL 92 MAXPE 17 MAXPATCH 5 RefineTorusLB MEM: 682.957 MB LDB: TIME 11.8742 LOAD: AVG 1.94586 MAX 1.98054 PROXIES: TOTAL 92 MAXPE 17 MAXPATCH 5 RefineTorusLB MEM: 682.957 MB LDB: ============== END OF LOAD BALANCING =============== 11.875 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11.8756 Info: Benchmark time: 8 CPUs 0.0399415 s/step 0.231143 days/ns 682.957 MB memory ENERGY: 200 177.0684 540.5433 313.1612 35.1945 -21608.9969 1735.0429 7.3489 0.0000 3724.1434 -15076.4943 268.3767 -18800.6376 -15069.2898 243.4502 Info: Benchmark time: 8 CPUs 0.0394447 s/step 0.228268 days/ns 682.957 MB memory OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 250 The last position output (seq=250) takes 0.007 seconds, 682.957 MB of memory in use Info: Benchmark time: 8 CPUs 0.0397094 s/step 0.2298 days/ns 682.957 MB memory ENERGY: 300 167.4544 575.0634 302.7605 31.3936 -21783.3352 1716.0310 10.5407 0.0000 3893.4140 -15086.6775 280.5750 -18980.0916 -15076.6765 274.7570 Info: Benchmark time: 8 CPUs 0.039538 s/step 0.228808 days/ns 682.957 MB memory Info: Benchmark time: 8 CPUs 0.0403997 s/step 0.233795 days/ns 682.957 MB memory ENERGY: 400 189.6005 560.2527 319.0236 34.9275 -21952.9815 1761.4656 10.0309 0.0000 4005.5053 -15072.1755 288.6527 -19077.6807 -15060.1860 284.2756 Info: Benchmark time: 8 CPUs 0.0401746 s/step 0.232492 days/ns 682.957 MB memory ENERGY: 500 187.2636 577.3487 328.4820 39.0260 -22006.1968 1730.6472 4.9496 0.0000 4081.0873 -15057.3923 294.0995 -19138.4796 -15044.3903 290.1774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 500 WRITING COORDINATES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART COORDINATES The last position output (seq=500) takes 0.014 seconds, 682.957 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=500) takes 0.012 seconds, 682.957 MB of memory in use ENERGY: 600 188.9079 595.8870 338.6888 42.7340 -22002.1311 1613.4340 5.1965 0.0000 4148.2770 -15069.0059 298.9414 -19217.2829 -15054.7357 295.1145 ENERGY: 700 192.8381 591.1020 319.9064 36.9519 -21943.4755 1582.6500 6.9204 0.0000 4153.0982 -15060.0086 299.2889 -19213.1068 -15044.3733 296.3873 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 750 The last position output (seq=750) takes 0.001 seconds, 683.215 MB of memory in use ENERGY: 800 200.4650 597.7050 317.0294 32.7686 -22069.2651 1688.0083 1.4975 0.0000 4209.7912 -15022.0000 303.3744 -19231.7912 -15007.5549 300.1209 ENERGY: 900 194.7904 658.3027 324.4625 39.2249 -22038.7271 1645.9788 1.5596 0.0000 4166.7322 -15007.6761 300.2714 -19174.4083 -14995.0788 301.2820 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 1000 WRITING COORDINATES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART COORDINATES The last position output (seq=1000) takes 0.011 seconds, 683.215 MB of memory in use ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 1000 211.3946 649.1793 308.3334 36.7877 -21895.2490 1525.8973 3.2215 0.0000 4211.8587 -14948.5763 303.5234 -19160.4351 -14933.9558 301.3151 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000 WRITING VELOCITIES TO RESTART FILE AT STEP 1000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1000) takes 0.009 seconds, 683.215 MB of memory in use ENERGY: 1100 205.5885 638.3161 316.9849 43.1608 -21874.0045 1517.6635 3.9139 0.0000 4279.3003 -14869.0764 308.3835 -19148.3768 -14851.4449 301.9171 ENERGY: 1200 231.8405 665.6492 313.3261 41.6467 -21733.4906 1429.8632 3.6385 0.0000 4218.4123 -14829.1142 303.9957 -19047.5265 -14813.8551 306.4977 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 1250 The last position output (seq=1250) takes 0.001 seconds, 683.215 MB of memory in use ENERGY: 1300 216.3215 654.1098 313.0775 37.5836 -21867.2487 1544.6622 3.7749 0.0000 4317.8442 -14779.8749 311.1611 -19097.7191 -14762.9222 304.5933 ENERGY: 1400 225.7398 673.3368 306.5790 38.8018 -21807.1471 1486.9086 2.5921 0.0000 4300.3201 -14772.8689 309.8983 -19073.1890 -14752.9624 307.5359 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 1500 WRITING COORDINATES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART COORDINATES The last position output (seq=1500) takes 0.045 seconds, 683.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 1500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=1500) takes 0.011 seconds, 683.215 MB of memory in use ENERGY: 1500 236.5305 695.0002 314.5296 34.7681 -21829.7839 1482.9034 4.5515 0.0000 4293.1087 -14768.3919 309.3786 -19061.5006 -14754.5379 307.6787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1500 ENERGY: 1600 235.3511 669.3781 311.5066 42.4841 -21882.7361 1514.8282 5.5712 0.0000 4347.6866 -14755.9303 313.3117 -19103.6168 -14737.2053 309.0597 ENERGY: 1700 230.4012 644.3297 322.0940 40.9607 -21993.4349 1696.4313 2.5245 0.0000 4283.0571 -14773.6363 308.6542 -19056.6934 -14755.6163 310.9042 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 1750 The last position output (seq=1750) takes 0.000 seconds, 683.215 MB of memory in use ENERGY: 1800 242.8568 677.4181 310.2981 39.7134 -21791.5487 1473.3838 1.6795 0.0000 4260.3586 -14785.8404 307.0185 -19046.1990 -14765.2287 309.3340 ENERGY: 1900 198.5467 665.8932 331.3759 47.1095 -21918.2520 1528.5450 2.3767 0.0000 4291.2839 -14853.1211 309.2471 -19144.4050 -14835.6947 308.6702 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 2000 WRITING COORDINATES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART COORDINATES The last position output (seq=2000) takes 0.011 seconds, 683.215 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2000) takes 0.010 seconds, 683.215 MB of memory in use TIMING: 2000 CPU: 86.7011, 0.0420578/step Wall: 86.7011, 0.0420578/step, 0.00700963 hours remaining, 683.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG ENERGY: 2000 240.6914 677.0929 325.1490 38.4586 -21822.3847 1478.5848 5.8075 0.0000 4175.1992 -14881.4014 300.8815 -19056.6005 -14864.4808 306.3456 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000 ENERGY: 2100 222.0593 646.1958 320.6821 43.0006 -21875.8927 1511.4939 5.1369 0.0000 4292.1375 -14835.1866 309.3086 -19127.3241 -14814.6999 305.4508 LDB: ============= START OF LOAD BALANCING ============== 93.1381 LDB: ============== END OF LOAD BALANCING =============== 93.1383 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 93.1389 LDB: ============= START OF LOAD BALANCING ============== 95.2631 LDB: 199 computes have load of zero LDB: Largest compute 30 load 0.155141 is 7.8% of average load 1.996771 LDB: Average compute 0.007626 is 0.4% of average load 1.996771 LDB: TIME 95.2724 LOAD: AVG 1.99677 MAX 2.12214 PROXIES: TOTAL 84 MAXPE 17 MAXPATCH 5 None MEM: 683.789 MB LDB: TIME 95.2726 LOAD: AVG 1.99677 MAX 2.12214 PROXIES: TOTAL 91 MAXPE 17 MAXPATCH 5 RefineTorusLB MEM: 683.789 MB LDB: TIME 95.2729 LOAD: AVG 1.99677 MAX 2.03342 PROXIES: TOTAL 91 MAXPE 17 MAXPATCH 5 RefineTorusLB MEM: 683.789 MB LDB: ============== END OF LOAD BALANCING =============== 95.2737 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 95.2743 ENERGY: 2200 221.3977 651.1121 319.1274 35.5200 -21842.3590 1545.5004 2.9117 0.0000 4179.0778 -14887.7119 301.1610 -19066.7896 -14872.2241 307.0462 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 2250 The last position output (seq=2250) takes 0.001 seconds, 683.918 MB of memory in use ENERGY: 2300 223.4282 690.6628 297.4431 35.5279 -21872.9124 1512.6786 2.4517 0.0000 4255.9746 -14854.7456 306.7025 -19110.7202 -14834.8899 306.2149 ENERGY: 2400 234.2255 685.6487 311.7229 45.1733 -21903.3879 1519.7707 4.4749 0.0000 4205.4396 -14896.9324 303.0608 -19102.3720 -14879.7541 305.9269 WRITING COORDINATES TO DCD FILE ubq_ws_eq.dcd AT STEP 2500 WRITING COORDINATES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART COORDINATES The last position output (seq=2500) takes 0.009 seconds, 683.918 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 2500 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=2500) takes 0.010 seconds, 683.918 MB of memory in use ENERGY: 2500 215.6621 622.2096 293.6011 36.3859 -21887.4329 1537.6346 4.7954 0.0000 4259.6196 -14917.5245 306.9652 -19177.1441 -14899.2515 303.7077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500 ENERGY: 2600 237.1361 665.3955 315.0949 31.8845 -21932.5559 1537.2445 4.8572 0.0000 4237.5437 -14903.3995 305.3743 -19140.9432 -14885.4157 304.7900 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 2600 WRITING COORDINATES TO OUTPUT FILE AT STEP 2600 CLOSING COORDINATE DCD FILE ubq_ws_eq.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 2600 ==================================================== WallClock: 111.727814 CPUTime: 111.727814 Memory: 683.917969 MB [Partition 0][Node 0] End of program