forked from lijiext/lammps
221 lines
9.8 KiB
Groff
221 lines
9.8 KiB
Groff
LAMMPS (5 Oct 2016)
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# 3d Lennard-Jones melt
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units lj
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atom_style atomic
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processors * 1 1
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
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region box block 0 10 0 10 0 10
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create_box 3 box
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Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
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4 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 4000 atoms
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mass * 1.0
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region long block 3 6 0 10 0 10
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set region long type 2
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1400 settings made for type
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velocity all create 1.0 87287
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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pair_coeff * 2 1.0 1.0 5.0
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neighbor 0.3 bin
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neigh_modify every 2 delay 4 check yes
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fix p all property/atom d_WEIGHT
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compute p all property/atom d_WEIGHT
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fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT
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variable maximb equal f_0[1]
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variable iter equal f_0[2]
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variable prev equal f_0[3]
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variable final equal f_0
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#fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}"
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fix 1 all nve
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#dump id all atom 50 dump.melt
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#dump id all custom 50 dump.lammpstrj id type x y z c_p
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#dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 2 pad 3
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#dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30
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#dump_modify 3 pad 3
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thermo 50
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run 500
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Neighbor list info ...
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1 neighbor list requests
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update every 2 steps, delay 4 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.3
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ghost atom cutoff = 5.3
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binsize = 2.65 -> bins = 7 7 7
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Memory usage per processor = 3.0442 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137
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50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137
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100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137
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150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137
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200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137
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250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137
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300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137
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350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137
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400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137
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450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
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Loop time of 2.33547 on 4 procs for 500 steps with 4000 atoms
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Performance: 92486.710 tau/day, 214.090 timesteps/s
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99.4% CPU use with 4 MPI tasks x no 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 | 1.1405 | 1.4342 | 1.6755 | 19.8 | 61.41
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Neigh | 0.26612 | 0.40331 | 0.57095 | 21.3 | 17.27
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Comm | 0.3676 | 0.47776 | 0.60114 | 14.4 | 20.46
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Output | 0.00025606 | 0.00029331 | 0.00032091 | 0.1 | 0.01
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Modify | 0.0068483 | 0.008993 | 0.012159 | 2.3 | 0.39
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Other | | 0.01091 | | | 0.47
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Nlocal: 1000 ave 1541 max 597 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8756.5 ave 9859 max 8068 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 149308 ave 164475 max 126288 min
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Histogram: 1 0 0 0 1 0 0 0 0 2
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Total # of neighbors = 597231
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Ave neighs/atom = 149.308
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Neighbor list builds = 50
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Dangerous builds = 0
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run 500
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Memory usage per processor = 3.06519 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137
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550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137
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600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137
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650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137
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700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137
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750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137
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800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137
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850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137
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900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137
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950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
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Loop time of 2.16422 on 4 procs for 500 steps with 4000 atoms
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Performance: 99804.786 tau/day, 231.030 timesteps/s
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99.4% CPU use with 4 MPI tasks x no 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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Pair | 1.1704 | 1.3643 | 1.5256 | 13.9 | 63.04
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Neigh | 0.252 | 0.39989 | 0.57798 | 23.0 | 18.48
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Comm | 0.36005 | 0.38026 | 0.399 | 2.7 | 17.57
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Output | 0.00026989 | 0.00029516 | 0.00030947 | 0.1 | 0.01
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Modify | 0.0062692 | 0.0085821 | 0.011907 | 2.6 | 0.40
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Other | | 0.01089 | | | 0.50
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Nlocal: 1000 ave 1546 max 611 min
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Histogram: 2 0 0 0 0 0 1 0 0 1
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Nghost: 8720 ave 9802 max 8007 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 150170 ave 167512 max 125941 min
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Histogram: 1 0 0 1 0 0 0 0 0 2
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Total # of neighbors = 600678
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Ave neighs/atom = 150.169
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Neighbor list builds = 53
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Dangerous builds = 0
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fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT
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run 500
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Memory usage per processor = 3.04802 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137
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1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137
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1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137
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1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137
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1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137
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1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137
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1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137
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1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137
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1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137
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1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137
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1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
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Loop time of 2.17454 on 4 procs for 500 steps with 4000 atoms
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Performance: 99331.198 tau/day, 229.933 timesteps/s
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99.5% CPU use with 4 MPI tasks x no 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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Pair | 1.1909 | 1.3814 | 1.5474 | 12.7 | 63.53
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Neigh | 0.24882 | 0.38781 | 0.5563 | 22.6 | 17.83
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Comm | 0.35985 | 0.38559 | 0.4055 | 3.0 | 17.73
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Output | 0.00030994 | 0.00033677 | 0.00035214 | 0.1 | 0.02
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Modify | 0.0060136 | 0.008362 | 0.011491 | 2.6 | 0.38
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Other | | 0.01102 | | | 0.51
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Nlocal: 1000 ave 1555 max 581 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 8695.5 ave 9791 max 8011 min
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Histogram: 2 0 0 0 0 1 0 0 0 1
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Neighs: 150494 ave 160074 max 132359 min
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Histogram: 1 0 0 0 0 0 1 0 0 2
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Total # of neighbors = 601974
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Ave neighs/atom = 150.494
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Neighbor list builds = 51
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Dangerous builds = 0
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run 500
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Memory usage per processor = 3.06519 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866985 4738.2137
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1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137
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1600 0.54419003 -6.2612622 0 -5.4451812 -1.8559437 4738.2137
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1650 0.54710035 -6.2661979 0 -5.4457525 -1.8882833 4738.2137
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1700 0.53665692 -6.2504957 0 -5.4457116 -1.8068001 4738.2137
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1750 0.54864726 -6.2681127 0 -5.4453476 -1.8662658 4738.2137
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1800 0.54476256 -6.2615132 0 -5.4445736 -1.8352921 4738.2137
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1850 0.54142913 -6.2555501 0 -5.4436094 -1.8005632 4738.2137
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1900 0.53992543 -6.2541365 0 -5.4444509 -1.7768749 4738.2137
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1950 0.54666257 -6.2641014 0 -5.4443125 -1.7947215 4738.2137
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2000 0.54557432 -6.2625445 0 -5.4443876 -1.8072402 4738.2137
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Loop time of 2.13804 on 4 procs for 500 steps with 4000 atoms
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Performance: 101026.937 tau/day, 233.859 timesteps/s
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99.5% CPU use with 4 MPI tasks x no 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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Pair | 1.2063 | 1.3671 | 1.4849 | 9.7 | 63.94
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Neigh | 0.25593 | 0.41674 | 0.59932 | 24.5 | 19.49
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Comm | 0.25287 | 0.33513 | 0.39698 | 9.9 | 15.67
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Output | 0.00024056 | 0.00026721 | 0.00028205 | 0.1 | 0.01
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Modify | 0.0058651 | 0.0082419 | 0.011365 | 2.7 | 0.39
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Other | | 0.01061 | | | 0.50
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Nlocal: 1000 ave 1513 max 612 min
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Histogram: 2 0 0 0 0 0 0 1 0 1
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Nghost: 8685.25 ave 9861 max 7992 min
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Histogram: 2 0 0 0 1 0 0 0 0 1
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Neighs: 151657 ave 173252 max 122114 min
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Histogram: 1 0 0 0 1 0 0 0 1 1
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Total # of neighbors = 606628
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Ave neighs/atom = 151.657
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Neighbor list builds = 56
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Dangerous builds = 0
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Total wall time: 0:00:08
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