provide fix grem example input for nvt and npt (2e7fd513) · Commits · 郑智淋 / lammps

examples/USER/misc/grem/lj-single/in.gREM-nvt

0 → 100644

+20 −0

Original line number	Diff line number	Diff line
		# 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"

		thermo 10
		thermo_style custom step temp pe etotal press vol

		timestep 1.0

		fix fxnvt all nvt temp ${T0} ${T0} 1000.0
		fix fxgREM all grem 400 -.01 -30000 fxnvt
		run 1000

		#write_data lj-out.data

examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.1→examples/USER/misc/grem/lj-single/log.gREM-npt.9Nov16.g++.1

+10 −10

Original line number	Diff line number	Diff line
		@@ -143,21 +143,21 @@ Step Temp PotEng TotEng Press Volume
		980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723
		990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849
		1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972
		Loop time of 0.303645 on 1 procs for 1000 steps with 500 atoms
		Loop time of 0.307225 on 1 procs for 1000 steps with 500 atoms

		Performance: 284.542 ns/day, 0.084 hours/ns, 3293.315 timesteps/s
		99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
		Performance: 281.227 ns/day, 0.085 hours/ns, 3254.944 timesteps/s
		99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.25029 \| 0.25029 \| 0.25029 \| 0.0 \| 82.43
		Bond \| 7.0572e-05 \| 7.0572e-05 \| 7.0572e-05 \| 0.0 \| 0.02
		Neigh \| 0.0042012 \| 0.0042012 \| 0.0042012 \| 0.0 \| 1.38
		Comm \| 0.010247 \| 0.010247 \| 0.010247 \| 0.0 \| 3.37
		Output \| 0.0013516 \| 0.0013516 \| 0.0013516 \| 0.0 \| 0.45
		Modify \| 0.033518 \| 0.033518 \| 0.033518 \| 0.0 \| 11.04
		Other \| \| 0.003969 \| \| \| 1.31
		Pair \| 0.25351 \| 0.25351 \| 0.25351 \| 0.0 \| 82.52
		Bond \| 7.1526e-05 \| 7.1526e-05 \| 7.1526e-05 \| 0.0 \| 0.02
		Neigh \| 0.0042093 \| 0.0042093 \| 0.0042093 \| 0.0 \| 1.37
		Comm \| 0.010211 \| 0.010211 \| 0.010211 \| 0.0 \| 3.32
		Output \| 0.0013611 \| 0.0013611 \| 0.0013611 \| 0.0 \| 0.44
		Modify \| 0.033891 \| 0.033891 \| 0.033891 \| 0.0 \| 11.03
		Other \| \| 0.003969 \| \| \| 1.29

		Nlocal: 500 ave 500 max 500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

examples/USER/misc/grem/lj-single/log.gREM.9Nov16.g++.4→examples/USER/misc/grem/lj-single/log.gREM-npt.9Nov16.g++.4

+10 −10

Original line number	Diff line number	Diff line
		@@ -143,21 +143,21 @@ Step Temp PotEng TotEng Press Volume
		980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723
		990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849
		1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972
		Loop time of 0.143976 on 4 procs for 1000 steps with 500 atoms
		Loop time of 0.154208 on 4 procs for 1000 steps with 500 atoms

		Performance: 600.102 ns/day, 0.040 hours/ns, 6945.623 timesteps/s
		97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
		Performance: 560.281 ns/day, 0.043 hours/ns, 6484.730 timesteps/s
		98.1% CPU use with 4 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.068275 \| 0.070354 \| 0.073701 \| 0.8 \| 48.87
		Bond \| 5.2452e-05 \| 7.9632e-05 \| 0.00014615 \| 0.4 \| 0.06
		Neigh \| 0.0011015 \| 0.0011383 \| 0.0011773 \| 0.1 \| 0.79
		Comm \| 0.031418 \| 0.034908 \| 0.037399 \| 1.2 \| 24.25
		Output \| 0.0017476 \| 0.00189 \| 0.0022433 \| 0.5 \| 1.31
		Modify \| 0.029245 \| 0.029931 \| 0.030481 \| 0.3 \| 20.79
		Other \| \| 0.005674 \| \| \| 3.94
		Pair \| 0.072079 \| 0.074846 \| 0.079666 \| 1.1 \| 48.54
		Bond \| 5.7936e-05 \| 6.634e-05 \| 8.1062e-05 \| 0.1 \| 0.04
		Neigh \| 0.0010812 \| 0.0012064 \| 0.0012748 \| 0.2 \| 0.78
		Comm \| 0.032452 \| 0.037544 \| 0.04076 \| 1.6 \| 24.35
		Output \| 0.0018461 \| 0.0020589 \| 0.0026393 \| 0.7 \| 1.34
		Modify \| 0.032085 \| 0.032688 \| 0.033361 \| 0.3 \| 21.20
		Other \| \| 0.005799 \| \| \| 3.76

		Nlocal: 125 ave 127 max 123 min
		Histogram: 1 0 1 0 0 0 0 1 0 1

examples/USER/misc/grem/lj-single/log.gREM-nvt.9Nov16.g++.1

0 → 100644

+173 −0

Original line number	Diff line number	Diff line
		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 1 by 1 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 = 5.37943 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 0.279202 on 1 procs for 1000 steps with 500 atoms

		Performance: 309.453 ns/day, 0.078 hours/ns, 3581.633 timesteps/s
		99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

		MPI task timing breakdown:
		Section \| min time \| avg time \| max time \|%varavg\| %total
		---------------------------------------------------------------
		Pair \| 0.24196 \| 0.24196 \| 0.24196 \| 0.0 \| 86.66
		Bond \| 6.628e-05 \| 6.628e-05 \| 6.628e-05 \| 0.0 \| 0.02
		Neigh \| 0.0043204 \| 0.0043204 \| 0.0043204 \| 0.0 \| 1.55
		Comm \| 0.010242 \| 0.010242 \| 0.010242 \| 0.0 \| 3.67
		Output \| 0.0012252 \| 0.0012252 \| 0.0012252 \| 0.0 \| 0.44
		Modify \| 0.017572 \| 0.017572 \| 0.017572 \| 0.0 \| 6.29
		Other \| \| 0.003811 \| \| \| 1.37

		Nlocal: 500 ave 500 max 500 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Nghost: 1610 ave 1610 max 1610 min
		Histogram: 1 0 0 0 0 0 0 0 0 0
		Neighs: 14767 ave 14767 max 14767 min
		Histogram: 1 0 0 0 0 0 0 0 0 0

		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

examples/USER/misc/grem/lj-single/log.gREM-nvt.9Nov16.g++.4

0 → 100644

+173 −0

Original line number	Diff line number	Diff line
		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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