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lammps/examples/USER/openmp/log.melt-table
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LAMMPS (29 May 2010-ICMS)
# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
2 by 2 by 2 processor grid
using 2 OpenMP thread(s) per MPI task
create_atoms 1 box
Created 32000 atoms
mass 1 1.0
velocity all create 3.0 87287
pair_style table/omp lookup 1000
pair_coeff 1 1 lj_table.txt lj_rsq 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
thermo 50
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
0 3 -6.7637051 0 -2.2638457 -3.7196088
50 1.6668891 -4.7807849 0 -2.2805293 5.690735
100 1.6517887 -4.7566813 0 -2.2790757 5.8026657
150 1.6521143 -4.7564656 0 -2.2783717 5.821308
200 1.6443947 -4.744167 0 -2.2776521 5.8745814
250 1.6449933 -4.7446526 0 -2.2772398 5.8838204
Loop time of 1.00595 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.640826 (63.7036)
Neigh time (%) = 0.11874 (11.8038)
Comm time (%) = 0.209618 (20.8379)
Outpt time (%) = 0.000472963 (0.0470165)
Other time (%) = 0.0362921 (3.60775)
Nlocal: 4000 ave 4026 max 3974 min
Histogram: 1 0 2 0 0 2 1 1 0 1
Nghost: 5485.25 ave 5503 max 5473 min
Histogram: 2 2 0 0 1 0 0 1 1 1
Neighs: 151540 ave 152449 max 150271 min
Histogram: 1 0 0 1 1 1 1 1 0 2
Total # of neighbors = 1212320
Ave neighs/atom = 37.885
Neighbor list builds = 12
Dangerous builds = 0
pair_style table/omp linear 1000
pair_coeff 1 1 lj_table.txt lj_rsq 2.5
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
250 1.6449933 -4.744272 0 -2.2768591 5.8860557
300 1.6390267 -4.735735 0 -2.2772718 5.9225893
350 1.6496467 -4.7517624 0 -2.2773697 5.8597313
400 1.6464054 -4.7474729 0 -2.2779419 5.8678018
450 1.6471441 -4.7488835 0 -2.2782445 5.8576003
500 1.6429156 -4.7427993 0 -2.278503 5.9022982
Loop time of 1.14394 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.770431 (67.3489)
Neigh time (%) = 0.117043 (10.2316)
Comm time (%) = 0.220681 (19.2913)
Outpt time (%) = 0.000401378 (0.0350873)
Other time (%) = 0.0353838 (3.09315)
Nlocal: 4000 ave 4015 max 3986 min
Histogram: 1 1 2 0 0 0 1 1 1 1
Nghost: 5492.12 ave 5534 max 5453 min
Histogram: 1 1 0 1 1 2 0 1 0 1
Neighs: 151564 ave 153889 max 149973 min
Histogram: 2 1 0 2 0 0 1 1 0 1
Total # of neighbors = 1212511
Ave neighs/atom = 37.891
Neighbor list builds = 12
Dangerous builds = 0
pair_style table/omp spline 1000
pair_coeff 1 1 lj_table.txt lj_rsq 2.5
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
500 1.6429156 -4.7433947 0 -2.2790983 5.8990032
550 1.6405054 -4.7399746 0 -2.2792934 5.9099298
600 1.6470431 -4.7502838 0 -2.2797963 5.8646675
650 1.6494374 -4.7541076 0 -2.2800289 5.8422356
700 1.6386636 -4.7386414 0 -2.2807229 5.8972449
750 1.6403779 -4.7412456 0 -2.2807557 5.8876867
Loop time of 1.23384 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.854802 (69.28)
Neigh time (%) = 0.11736 (9.51182)
Comm time (%) = 0.225617 (18.2858)
Outpt time (%) = 0.000406504 (0.0329463)
Other time (%) = 0.0356504 (2.8894)
Nlocal: 4000 ave 4012 max 3981 min
Histogram: 1 1 0 0 0 1 1 1 1 2
Nghost: 5493.75 ave 5510 max 5471 min
Histogram: 1 0 0 1 1 0 3 1 0 1
Neighs: 151580 ave 153823 max 149054 min
Histogram: 1 0 2 1 0 0 1 1 0 2
Total # of neighbors = 1212640
Ave neighs/atom = 37.895
Neighbor list builds = 12
Dangerous builds = 0
pair_style table/omp lookup 1000
pair_coeff 1 1 lj_table.txt lj_r 2.5
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
750 1.6403779 -4.7410243 0 -2.2805344 5.8887421
800 1.6433307 -4.7452637 0 -2.2803447 5.8784851
850 1.6399884 -4.7398109 0 -2.2799052 5.8889271
900 1.6403131 -4.7402343 0 -2.2798415 5.8989758
950 1.6425157 -4.7433702 0 -2.2796736 5.879569
1000 1.642171 -4.7429316 0 -2.2797521 5.8852123
Loop time of 0.986443 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.618168 (62.6664)
Neigh time (%) = 0.117748 (11.9367)
Comm time (%) = 0.215395 (21.8355)
Outpt time (%) = 0.000415891 (0.0421607)
Other time (%) = 0.0347156 (3.51927)
Nlocal: 4000 ave 4015 max 3983 min
Histogram: 2 0 1 0 0 0 1 2 1 1
Nghost: 5475.12 ave 5499 max 5461 min
Histogram: 1 2 0 2 1 1 0 0 0 1
Neighs: 151526 ave 153077 max 148725 min
Histogram: 1 0 1 1 0 0 1 0 0 4
Total # of neighbors = 1212211
Ave neighs/atom = 37.8816
Neighbor list builds = 12
Dangerous builds = 0
pair_style table/omp linear 1000
pair_coeff 1 1 lj_table.txt lj_r 2.5
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 1.642171 -4.7422506 0 -2.2790711 5.889006
1050 1.6343428 -4.7301701 0 -2.2787325 5.93429
1100 1.6465123 -4.7491667 0 -2.2794755 5.8698345
1150 1.6476593 -4.7510989 0 -2.2796872 5.855273
1200 1.6494782 -4.7540825 0 -2.2799426 5.8447346
1250 1.6456816 -4.7487388 0 -2.2802934 5.865547
Loop time of 1.14093 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.765485 (67.093)
Neigh time (%) = 0.117306 (10.2816)
Comm time (%) = 0.222228 (19.4777)
Outpt time (%) = 0.00041908 (0.0367314)
Other time (%) = 0.0354944 (3.11101)
Nlocal: 4000 ave 4039 max 3963 min
Histogram: 1 1 1 0 0 2 1 1 0 1
Nghost: 5486.5 ave 5510 max 5460 min
Histogram: 2 1 0 0 0 0 1 2 1 1
Neighs: 151607 ave 152618 max 150228 min
Histogram: 1 1 0 0 1 1 1 0 1 2
Total # of neighbors = 1212854
Ave neighs/atom = 37.9017
Neighbor list builds = 12
Dangerous builds = 0
pair_style table/omp spline 1000
pair_coeff 1 1 lj_table.txt lj_r 2.5
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
1250 1.6456816 -4.749325 0 -2.2808797 5.8622739
1300 1.637551 -4.7374686 0 -2.2812189 5.9062773
1350 1.6469218 -4.7517796 0 -2.2814742 5.8615876
1400 1.6375887 -4.7380421 0 -2.2817358 5.9032243
1450 1.6393448 -4.7415226 0 -2.2825823 5.881546
1500 1.6433388 -4.7471781 0 -2.2822469 5.8488637
Loop time of 1.24799 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.85371 (68.407)
Neigh time (%) = 0.117516 (9.41649)
Comm time (%) = 0.238137 (19.0817)
Outpt time (%) = 0.00346574 (0.277707)
Other time (%) = 0.0351564 (2.81705)
Nlocal: 4000 ave 4023 max 3977 min
Histogram: 2 0 1 0 1 0 1 1 1 1
Nghost: 5495.5 ave 5517 max 5472 min
Histogram: 1 1 0 1 1 0 1 1 1 1
Neighs: 151674 ave 152578 max 150755 min
Histogram: 1 0 3 0 0 0 0 2 1 1
Total # of neighbors = 1213396
Ave neighs/atom = 37.9186
Neighbor list builds = 12
Dangerous builds = 0
pair_style table/omp bitmap 12
pair_coeff 1 1 lj_table.txt lj_bitmap 2.5
run 250
Memory usage per processor = 2.04461 Mbytes
Step Temp E_pair E_mol TotEng Press
1500 1.6433388 -4.7465997 0 -2.2816686 5.8504474
1550 1.6364098 -4.7366789 0 -2.2821409 5.9056544
1600 1.6365458 -4.737108 0 -2.282366 5.8907653
1650 1.6394524 -4.7419358 0 -2.282834 5.8982579
1700 1.6415454 -4.7452399 0 -2.2829988 5.8709923
1750 1.6400308 -4.743288 0 -2.2833187 5.8906805
Loop time of 1.27882 on 8 procs / 2 threads for 250 steps with 32000 atoms
Pair time (%) = 0.750027 (58.65)
Neigh time (%) = 0.117702 (9.20394)
Comm time (%) = 0.374876 (29.3143)
Outpt time (%) = 0.000406325 (0.0317735)
Other time (%) = 0.0358061 (2.79994)
Nlocal: 4000 ave 4022 max 3987 min
Histogram: 2 1 0 1 1 2 0 0 0 1
Nghost: 5487.62 ave 5511 max 5465 min
Histogram: 2 0 0 0 1 2 1 1 0 1
Neighs: 151558 ave 154215 max 149672 min
Histogram: 3 0 0 0 2 1 0 1 0 1
Total # of neighbors = 1212466
Ave neighs/atom = 37.8896
Neighbor list builds = 12
Dangerous builds = 0
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