forked from lijiext/lammps
provide fix grem example input for nvt and npt
This commit is contained in:
Axel Kohlmeyer
parent
82364d10e3
commit
2e7fd513d4
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@ -0,0 +1,20 @@
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# LJ particles
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variable T0 equal 300.0
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variable press equal 0.0
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units real
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atom_style full
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pair_style lj/cut 5.0
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read_data "lj.data"
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thermo 10
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thermo_style custom step temp pe etotal press vol
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timestep 1.0
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fix fxnvt all nvt temp ${T0} ${T0} 1000.0
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fix fxgREM all grem 400 -.01 -30000 fxnvt
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run 1000
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#write_data lj-out.data
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@ -143,21 +143,21 @@ Step Temp PotEng TotEng Press Volume
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980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723
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990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849
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1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972
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Loop time of 0.303645 on 1 procs for 1000 steps with 500 atoms
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Loop time of 0.307225 on 1 procs for 1000 steps with 500 atoms
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Performance: 284.542 ns/day, 0.084 hours/ns, 3293.315 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
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Performance: 281.227 ns/day, 0.085 hours/ns, 3254.944 timesteps/s
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99.6% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.25029 | 0.25029 | 0.25029 | 0.0 | 82.43
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Bond | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.02
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Neigh | 0.0042012 | 0.0042012 | 0.0042012 | 0.0 | 1.38
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Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 3.37
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Output | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.45
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Modify | 0.033518 | 0.033518 | 0.033518 | 0.0 | 11.04
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Other | | 0.003969 | | | 1.31
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Pair | 0.25351 | 0.25351 | 0.25351 | 0.0 | 82.52
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Bond | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02
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Neigh | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 1.37
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Comm | 0.010211 | 0.010211 | 0.010211 | 0.0 | 3.32
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Output | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.44
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Modify | 0.033891 | 0.033891 | 0.033891 | 0.0 | 11.03
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Other | | 0.003969 | | | 1.29
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -143,21 +143,21 @@ Step Temp PotEng TotEng Press Volume
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980 303.93331 -3178.9891 -2726.9114 -88.434034 11953.723
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990 307.36223 -3180.7316 -2723.5535 -145.46208 11953.849
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1000 310.09574 -3181.101 -2719.8571 -180.39125 11953.972
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Loop time of 0.143976 on 4 procs for 1000 steps with 500 atoms
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Loop time of 0.154208 on 4 procs for 1000 steps with 500 atoms
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Performance: 600.102 ns/day, 0.040 hours/ns, 6945.623 timesteps/s
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97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
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Performance: 560.281 ns/day, 0.043 hours/ns, 6484.730 timesteps/s
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98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.068275 | 0.070354 | 0.073701 | 0.8 | 48.87
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Bond | 5.2452e-05 | 7.9632e-05 | 0.00014615 | 0.4 | 0.06
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Neigh | 0.0011015 | 0.0011383 | 0.0011773 | 0.1 | 0.79
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Comm | 0.031418 | 0.034908 | 0.037399 | 1.2 | 24.25
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Output | 0.0017476 | 0.00189 | 0.0022433 | 0.5 | 1.31
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Modify | 0.029245 | 0.029931 | 0.030481 | 0.3 | 20.79
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Other | | 0.005674 | | | 3.94
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Pair | 0.072079 | 0.074846 | 0.079666 | 1.1 | 48.54
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Bond | 5.7936e-05 | 6.634e-05 | 8.1062e-05 | 0.1 | 0.04
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Neigh | 0.0010812 | 0.0012064 | 0.0012748 | 0.2 | 0.78
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Comm | 0.032452 | 0.037544 | 0.04076 | 1.6 | 24.35
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Output | 0.0018461 | 0.0020589 | 0.0026393 | 0.7 | 1.34
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Modify | 0.032085 | 0.032688 | 0.033361 | 0.3 | 21.20
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Other | | 0.005799 | | | 3.76
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Nlocal: 125 ave 127 max 123 min
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Histogram: 1 0 1 0 0 0 0 1 0 1
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@ -0,0 +1,173 @@
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LAMMPS (9 Nov 2016)
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using 1 OpenMP thread(s) per MPI task
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# LJ particles
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variable T0 equal 300.0
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variable press equal 0.0
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units real
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atom_style full
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pair_style lj/cut 5.0
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read_data "lj.data"
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orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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thermo 10
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thermo_style custom step temp pe etotal press vol
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timestep 1.0
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fix fxnvt all nvt temp ${T0} ${T0} 1000.0
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fix fxnvt all nvt temp 300 ${T0} 1000.0
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fix fxnvt all nvt temp 300 300 1000.0
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fix fxgREM all grem 400 -.01 -30000 fxnvt
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run 1000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7
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ghost atom cutoff = 7
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binsize = 3.5 -> bins = 7 7 7
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Memory usage per processor = 5.37943 Mbytes
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Step Temp PotEng TotEng Press Volume
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0 305.69499 -3177.6423 -2722.9442 883.58369 11950.115
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10 312.30121 -3182.2257 -2717.7013 793.47811 11950.115
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20 314.94553 -3186.4559 -2717.9983 738.74091 11950.115
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30 312.22861 -3183.7638 -2719.3474 797.47978 11950.115
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40 305.93987 -3180.7079 -2725.6455 881.30806 11950.115
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50 300.42132 -3176.5828 -2729.7288 967.92042 11950.115
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60 299.16487 -3174.1921 -2729.2071 1004.247 11950.115
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70 301.65565 -3176.0891 -2727.3992 962.58134 11950.115
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80 304.77334 -3178.2663 -2724.939 907.8946 11950.115
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90 305.59929 -3178.9472 -2724.3914 879.91629 11950.115
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100 303.79263 -3177.5103 -2725.6418 892.67631 11950.115
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110 300.85863 -3175.4711 -2727.9667 923.44924 11950.115
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120 298.69083 -3175.6415 -2731.3615 931.87518 11950.115
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130 298.38415 -3176.3706 -2732.5468 928.88286 11950.115
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140 299.99129 -3177.6935 -2731.4792 914.36783 11950.115
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150 301.83869 -3178.121 -2729.1588 915.01407 11950.115
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160 301.18834 -3177.3117 -2729.3169 947.45228 11950.115
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170 296.99406 -3172.7363 -2730.9801 1042.6928 11950.115
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180 291.25952 -3168.3407 -2735.1142 1144.5436 11950.115
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190 287.1178 -3164.9847 -2737.9187 1223.4003 11950.115
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200 286.552 -3165.2799 -2739.0555 1235.6703 11950.115
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210 289.81033 -3167.8062 -2736.7353 1194.6672 11950.115
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220 296.09616 -3171.7847 -2731.3641 1115.8799 11950.115
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230 303.79176 -3176.2893 -2724.4221 1024.6471 11950.115
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240 309.9273 -3180.9591 -2719.9657 945.55045 11950.115
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250 312.0159 -3182.3307 -2718.2306 934.36956 11950.115
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260 309.63264 -3181.0452 -2720.4901 986.77385 11950.115
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270 304.38172 -3176.568 -2723.8233 1097.264 11950.115
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280 298.64188 -3174.1384 -2729.9313 1186.2239 11950.115
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290 294.76686 -3170.9562 -2732.5128 1264.247 11950.115
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300 294.00805 -3169.8091 -2732.4944 1287.4001 11950.115
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310 296.41801 -3172.834 -2731.9347 1229.5624 11950.115
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320 301.38477 -3175.9514 -2727.6644 1140.8664 11950.115
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330 307.86584 -3181.2442 -2723.3171 1007.1545 11950.115
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340 314.7103 -3185.9891 -2717.8814 871.74528 11950.115
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350 320.53954 -3187.8385 -2711.0602 776.85994 11950.115
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360 323.49505 -3188.9927 -2707.8184 716.58062 11950.115
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370 321.62077 -3187.1246 -2708.7381 731.01909 11950.115
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380 314.39049 -3181.4931 -2713.8611 831.21057 11950.115
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390 303.57079 -3174.1804 -2722.6419 978.62645 11950.115
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400 293.42165 -3167.0452 -2730.6027 1122.3558 11950.115
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410 288.46838 -3165.4071 -2736.3322 1171.8087 11950.115
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420 290.30766 -3168.5988 -2736.7882 1122.5413 11950.115
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430 296.34338 -3173.0824 -2732.2941 1030.2769 11950.115
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440 301.92394 -3175.4307 -2726.3417 964.25387 11950.115
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450 303.76745 -3176.9122 -2725.0811 934.49176 11950.115
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460 301.72985 -3174.2821 -2725.4818 979.07605 11950.115
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470 298.93736 -3173.0014 -2728.3548 1020.0482 11950.115
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480 298.80912 -3172.803 -2728.3471 1036.6531 11950.115
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490 302.72217 -3175.3764 -2725.1001 997.71146 11950.115
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500 309.11393 -3179.3088 -2719.5253 925.81108 11950.115
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510 314.37612 -3183.2961 -2715.6855 856.23748 11950.115
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520 315.72767 -3183.547 -2713.926 847.70543 11950.115
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530 313.34173 -3182.2695 -2716.1974 877.30842 11950.115
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540 309.84312 -3178.9553 -2718.0871 936.69244 11950.115
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550 308.3251 -3177.8582 -2719.248 963.93032 11950.115
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560 308.79192 -3176.4834 -2717.1788 989.67643 11950.115
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570 307.57194 -3175.8464 -2718.3565 1021.0494 11950.115
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580 301.8035 -3173.1582 -2724.2483 1102.4893 11950.115
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590 292.43425 -3165.751 -2730.7772 1254.7815 11950.115
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600 283.62905 -3159.8987 -2738.022 1381.0608 11950.115
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610 279.90122 -3157.49 -2741.1581 1431.0028 11950.115
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620 283.4582 -3160.756 -2739.1334 1367.7385 11950.115
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630 292.58866 -3166.3469 -2731.1435 1241.1194 11950.115
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640 302.86585 -3173.4778 -2722.9878 1089.7342 11950.115
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650 309.89252 -3179.4078 -2718.4662 972.6359 11950.115
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660 312.19165 -3182.7754 -2718.414 916.62037 11950.115
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670 311.2287 -3181.9102 -2718.9811 933.79804 11950.115
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680 308.57852 -3180.7312 -2721.7441 969.24936 11950.115
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690 304.71609 -3176.9196 -2723.6775 1040.2699 11950.115
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700 300.31995 -3175.5245 -2728.8213 1082.845 11950.115
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710 296.43537 -3173.0166 -2732.0915 1127.4487 11950.115
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720 293.86692 -3172.1582 -2735.0535 1135.0215 11950.115
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730 293.35611 -3170.9335 -2734.5885 1122.9143 11950.115
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740 295.44861 -3172.9862 -2733.5288 1050.995 11950.115
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750 299.82732 -3175.3467 -2729.3763 958.31462 11950.115
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760 305.37987 -3178.216 -2723.9866 854.1946 11950.115
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770 310.75394 -3182.8127 -2720.5898 737.72668 11950.115
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780 314.81395 -3183.7905 -2715.5286 679.74198 11950.115
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790 316.63339 -3185.8028 -2714.8346 638.48871 11950.115
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800 315.2894 -3186.9345 -2717.9654 641.53256 11950.115
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810 310.54289 -3183.7383 -2721.8293 728.51241 11950.115
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820 303.31439 -3178.7897 -2727.6326 864.45674 11950.115
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830 295.46125 -3175.5387 -2736.0625 997.72969 11950.115
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840 288.802 -3169.6502 -2740.0791 1160.6622 11950.115
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850 283.94785 -3165.8605 -2743.5096 1289.55 11950.115
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860 280.17501 -3163.0381 -2746.299 1392.8854 11950.115
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870 277.2456 -3159.8429 -2747.4611 1481.3899 11950.115
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880 275.93123 -3158.3584 -2747.9316 1523.5374 11950.115
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890 277.0215 -3159.2285 -2747.18 1506.1558 11950.115
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900 280.96237 -3162.483 -2744.5728 1428.4183 11950.115
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910 287.37962 -3167.6183 -2740.1628 1303.0268 11950.115
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920 294.56731 -3171.6765 -2733.5299 1177.748 11950.115
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930 300.63273 -3174.0842 -2726.9158 1078.7393 11950.115
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940 304.10943 -3175.9847 -2723.645 1007.7154 11950.115
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950 304.64845 -3176.6263 -2723.4848 976.37917 11950.115
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960 303.36343 -3176.4694 -2725.2393 971.40749 11950.115
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970 302.57138 -3177.5541 -2727.5021 954.01115 11950.115
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980 304.2593 -3179.2101 -2726.6475 919.74949 11950.115
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990 307.69959 -3180.9631 -2723.2833 874.9594 11950.115
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1000 310.3971 -3181.9675 -2720.2753 842.81184 11950.115
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Loop time of 0.279202 on 1 procs for 1000 steps with 500 atoms
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Performance: 309.453 ns/day, 0.078 hours/ns, 3581.633 timesteps/s
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99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.24196 | 0.24196 | 0.24196 | 0.0 | 86.66
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Bond | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02
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Neigh | 0.0043204 | 0.0043204 | 0.0043204 | 0.0 | 1.55
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Comm | 0.010242 | 0.010242 | 0.010242 | 0.0 | 3.67
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Output | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.44
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Modify | 0.017572 | 0.017572 | 0.017572 | 0.0 | 6.29
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Other | | 0.003811 | | | 1.37
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Nlocal: 500 ave 500 max 500 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1610 ave 1610 max 1610 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 14767 ave 14767 max 14767 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 14767
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Ave neighs/atom = 29.534
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Ave special neighs/atom = 0
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Neighbor list builds = 5
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Dangerous builds = 0
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#write_data lj-out.data
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Total wall time: 0:00:00
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@ -0,0 +1,173 @@
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LAMMPS (9 Nov 2016)
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using 1 OpenMP thread(s) per MPI task
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# LJ particles
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variable T0 equal 300.0
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variable press equal 0.0
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units real
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atom_style full
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pair_style lj/cut 5.0
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read_data "lj.data"
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orthogonal box = (1.06874 1.06874 1.06874) to (23.9313 23.9313 23.9313)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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500 atoms
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reading velocities ...
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500 velocities
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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thermo 10
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thermo_style custom step temp pe etotal press vol
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timestep 1.0
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fix fxnvt all nvt temp ${T0} ${T0} 1000.0
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fix fxnvt all nvt temp 300 ${T0} 1000.0
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fix fxnvt all nvt temp 300 300 1000.0
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fix fxgREM all grem 400 -.01 -30000 fxnvt
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run 1000
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Neighbor list info ...
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1 neighbor list requests
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7
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ghost atom cutoff = 7
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binsize = 3.5 -> bins = 7 7 7
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Memory usage per processor = 5.34276 Mbytes
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Step Temp PotEng TotEng Press Volume
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0 305.69499 -3177.6423 -2722.9442 883.58369 11950.115
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10 312.30121 -3182.2257 -2717.7013 793.47811 11950.115
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20 314.94553 -3186.4559 -2717.9983 738.74091 11950.115
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30 312.22861 -3183.7638 -2719.3474 797.47978 11950.115
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40 305.93987 -3180.7079 -2725.6455 881.30806 11950.115
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50 300.42132 -3176.5828 -2729.7288 967.92042 11950.115
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60 299.16487 -3174.1921 -2729.2071 1004.247 11950.115
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70 301.65565 -3176.0891 -2727.3992 962.58134 11950.115
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80 304.77334 -3178.2663 -2724.939 907.8946 11950.115
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90 305.59929 -3178.9472 -2724.3914 879.91629 11950.115
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100 303.79263 -3177.5103 -2725.6418 892.67631 11950.115
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110 300.85863 -3175.4711 -2727.9667 923.44924 11950.115
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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
|
||||
Loading…
Reference in New Issue