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lammps/examples/USER/misc/grem/lj-single/log.gREM-nvt.9Nov16.g++.4
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LAMMPS (9 Nov 2016)
using 1 OpenMP thread(s) per MPI task
# LJ particles
variable T0 equal 300.0
variable press equal 0.0
units real
atom_style full
pair_style lj/cut 5.0
read_data "lj.data"
orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
thermo 10
thermo_style custom step temp pe etotal press vol
timestep 1.0
fix fxnvt all nvt temp ${T0} ${T0} 1000.0
fix fxnvt all nvt temp 300 ${T0} 1000.0
fix fxnvt all nvt temp 300 300 1000.0
fix fxgREM all grem 400 -.01 -30000 fxnvt
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 7
ghost atom cutoff = 7
binsize = 3.5 -> bins = 7 7 7
Memory usage per processor = 5.34276 Mbytes
Step Temp PotEng TotEng Press Volume
0 305.69499 -3177.6423 -2722.9442 883.58369 11950.115
10 312.30121 -3182.2257 -2717.7013 793.47811 11950.115
20 314.94553 -3186.4559 -2717.9983 738.74091 11950.115
30 312.22861 -3183.7638 -2719.3474 797.47978 11950.115
40 305.93987 -3180.7079 -2725.6455 881.30806 11950.115
50 300.42132 -3176.5828 -2729.7288 967.92042 11950.115
60 299.16487 -3174.1921 -2729.2071 1004.247 11950.115
70 301.65565 -3176.0891 -2727.3992 962.58134 11950.115
80 304.77334 -3178.2663 -2724.939 907.8946 11950.115
90 305.59929 -3178.9472 -2724.3914 879.91629 11950.115
100 303.79263 -3177.5103 -2725.6418 892.67631 11950.115
110 300.85863 -3175.4711 -2727.9667 923.44924 11950.115
120 298.69083 -3175.6415 -2731.3615 931.87518 11950.115
130 298.38415 -3176.3706 -2732.5468 928.88286 11950.115
140 299.99129 -3177.6935 -2731.4792 914.36783 11950.115
150 301.83869 -3178.121 -2729.1588 915.01407 11950.115
160 301.18834 -3177.3117 -2729.3169 947.45228 11950.115
170 296.99406 -3172.7363 -2730.9801 1042.6928 11950.115
180 291.25952 -3168.3407 -2735.1142 1144.5436 11950.115
190 287.1178 -3164.9847 -2737.9187 1223.4003 11950.115
200 286.552 -3165.2799 -2739.0555 1235.6703 11950.115
210 289.81033 -3167.8062 -2736.7353 1194.6672 11950.115
220 296.09616 -3171.7847 -2731.3641 1115.8799 11950.115
230 303.79176 -3176.2893 -2724.4221 1024.6471 11950.115
240 309.9273 -3180.9591 -2719.9657 945.55045 11950.115
250 312.0159 -3182.3307 -2718.2306 934.36956 11950.115
260 309.63264 -3181.0452 -2720.4901 986.77385 11950.115
270 304.38172 -3176.568 -2723.8233 1097.264 11950.115
280 298.64188 -3174.1384 -2729.9313 1186.2239 11950.115
290 294.76686 -3170.9562 -2732.5128 1264.247 11950.115
300 294.00805 -3169.8091 -2732.4944 1287.4001 11950.115
310 296.41801 -3172.834 -2731.9347 1229.5624 11950.115
320 301.38477 -3175.9514 -2727.6644 1140.8664 11950.115
330 307.86584 -3181.2442 -2723.3171 1007.1545 11950.115
340 314.7103 -3185.9891 -2717.8814 871.74528 11950.115
350 320.53954 -3187.8385 -2711.0602 776.85994 11950.115
360 323.49505 -3188.9927 -2707.8184 716.58062 11950.115
370 321.62077 -3187.1246 -2708.7381 731.01909 11950.115
380 314.39049 -3181.4931 -2713.8611 831.21057 11950.115
390 303.57079 -3174.1804 -2722.6419 978.62645 11950.115
400 293.42165 -3167.0452 -2730.6027 1122.3558 11950.115
410 288.46838 -3165.4071 -2736.3322 1171.8087 11950.115
420 290.30766 -3168.5988 -2736.7882 1122.5413 11950.115
430 296.34338 -3173.0824 -2732.2941 1030.2769 11950.115
440 301.92394 -3175.4307 -2726.3417 964.25387 11950.115
450 303.76745 -3176.9122 -2725.0811 934.49176 11950.115
460 301.72985 -3174.2821 -2725.4818 979.07605 11950.115
470 298.93736 -3173.0014 -2728.3548 1020.0482 11950.115
480 298.80912 -3172.803 -2728.3471 1036.6531 11950.115
490 302.72217 -3175.3764 -2725.1001 997.71146 11950.115
500 309.11393 -3179.3088 -2719.5253 925.81108 11950.115
510 314.37612 -3183.2961 -2715.6855 856.23748 11950.115
520 315.72767 -3183.547 -2713.926 847.70543 11950.115
530 313.34173 -3182.2695 -2716.1974 877.30842 11950.115
540 309.84312 -3178.9553 -2718.0871 936.69244 11950.115
550 308.3251 -3177.8582 -2719.248 963.93032 11950.115
560 308.79192 -3176.4834 -2717.1788 989.67643 11950.115
570 307.57194 -3175.8464 -2718.3565 1021.0494 11950.115
580 301.8035 -3173.1582 -2724.2483 1102.4893 11950.115
590 292.43425 -3165.751 -2730.7772 1254.7815 11950.115
600 283.62905 -3159.8987 -2738.022 1381.0608 11950.115
610 279.90122 -3157.49 -2741.1581 1431.0028 11950.115
620 283.4582 -3160.756 -2739.1334 1367.7385 11950.115
630 292.58866 -3166.3469 -2731.1435 1241.1194 11950.115
640 302.86585 -3173.4778 -2722.9878 1089.7342 11950.115
650 309.89252 -3179.4078 -2718.4662 972.6359 11950.115
660 312.19165 -3182.7754 -2718.414 916.62037 11950.115
670 311.2287 -3181.9102 -2718.9811 933.79804 11950.115
680 308.57852 -3180.7312 -2721.7441 969.24936 11950.115
690 304.71609 -3176.9196 -2723.6775 1040.2699 11950.115
700 300.31995 -3175.5245 -2728.8213 1082.845 11950.115
710 296.43537 -3173.0166 -2732.0915 1127.4487 11950.115
720 293.86692 -3172.1582 -2735.0535 1135.0215 11950.115
730 293.35611 -3170.9335 -2734.5885 1122.9143 11950.115
740 295.44861 -3172.9862 -2733.5288 1050.995 11950.115
750 299.82732 -3175.3467 -2729.3763 958.31462 11950.115
760 305.37987 -3178.216 -2723.9866 854.1946 11950.115
770 310.75394 -3182.8127 -2720.5898 737.72668 11950.115
780 314.81395 -3183.7905 -2715.5286 679.74198 11950.115
790 316.63339 -3185.8028 -2714.8346 638.48871 11950.115
800 315.2894 -3186.9345 -2717.9654 641.53256 11950.115
810 310.54289 -3183.7383 -2721.8293 728.51241 11950.115
820 303.31439 -3178.7897 -2727.6326 864.45674 11950.115
830 295.46125 -3175.5387 -2736.0625 997.72969 11950.115
840 288.802 -3169.6502 -2740.0791 1160.6622 11950.115
850 283.94785 -3165.8605 -2743.5096 1289.55 11950.115
860 280.17501 -3163.0381 -2746.299 1392.8854 11950.115
870 277.2456 -3159.8429 -2747.4611 1481.3899 11950.115
880 275.93123 -3158.3584 -2747.9316 1523.5374 11950.115
890 277.0215 -3159.2285 -2747.18 1506.1558 11950.115
900 280.96237 -3162.483 -2744.5728 1428.4183 11950.115
910 287.37962 -3167.6183 -2740.1628 1303.0268 11950.115
920 294.56731 -3171.6765 -2733.5299 1177.748 11950.115
930 300.63273 -3174.0842 -2726.9158 1078.7393 11950.115
940 304.10943 -3175.9847 -2723.645 1007.7154 11950.115
950 304.64845 -3176.6263 -2723.4848 976.37917 11950.115
960 303.36343 -3176.4694 -2725.2393 971.40749 11950.115
970 302.57138 -3177.5541 -2727.5021 954.01115 11950.115
980 304.2593 -3179.2101 -2726.6475 919.74949 11950.115
990 307.69959 -3180.9631 -2723.2833 874.9594 11950.115
1000 310.3971 -3181.9675 -2720.2753 842.81184 11950.115
Loop time of 0.133894 on 4 procs for 1000 steps with 500 atoms
Performance: 645.285 ns/day, 0.037 hours/ns, 7468.580 timesteps/s
98.8% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.065271 | 0.071043 | 0.07818 | 1.9 | 53.06
Bond | 5.6505e-05 | 6.5565e-05 | 7.7724e-05 | 0.1 | 0.05
Neigh | 0.0011396 | 0.0012607 | 0.0013669 | 0.2 | 0.94
Comm | 0.033866 | 0.040269 | 0.045386 | 2.6 | 30.08
Output | 0.0019252 | 0.0020776 | 0.0023642 | 0.4 | 1.55
Modify | 0.012141 | 0.013629 | 0.01486 | 0.9 | 10.18
Other | | 0.005549 | | | 4.14
Nlocal: 125 ave 127 max 123 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 871.25 ave 882 max 863 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 3691.75 ave 3808 max 3563 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 14767
Ave neighs/atom = 29.534
Ave special neighs/atom = 0
Neighbor list builds = 5
Dangerous builds = 0
#write_data lj-out.data
Total wall time: 0:00:00
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