LAMMPS (27 Nov 2018) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt units lj atom_style atomic processors * 1 1 lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 10 0 10 0 10 create_box 3 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.000421762 secs mass * 1.0 region long block 3 6 0 10 0 10 set region long type 2 1400 settings made for type velocity all create 1.0 87287 pair_style lj/cut 2.5 pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 neighbor 0.3 bin neigh_modify every 2 delay 4 check yes fix p all property/atom d_WEIGHT compute p all property/atom d_WEIGHT fix 0 all balance 50 1.0 shift x 10 1.0 weight time 1.0 weight store WEIGHT variable maximb equal f_0[1] variable iter equal f_0[2] variable prev equal f_0[3] variable final equal f_0 #fix 3 all print 50 "${iter} ${prev} ${final} ${maximb}" fix 1 all nve #dump id all atom 50 dump.melt #dump id all custom 50 dump.lammpstrj id type x y z c_p #dump 2 all image 25 image.*.jpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 2 pad 3 #dump 3 all movie 25 movie.mpg type type # axes yes 0.8 0.02 view 60 -30 #dump_modify 3 pad 3 thermo 50 run 500 Neighbor list info ... update every 2 steps, delay 4 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.691 | 4.072 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 -6.9453205 0 -5.4456955 -5.6812358 4738.2137 50 0.48653399 -6.1788509 0 -5.4492324 -1.6017778 4738.2137 100 0.53411175 -6.249885 0 -5.4489177 -1.9317606 4738.2137 150 0.53646658 -6.2527206 0 -5.4482219 -1.9689568 4738.2137 200 0.54551611 -6.2656326 0 -5.4475631 -2.0042104 4738.2137 250 0.54677719 -6.2671162 0 -5.4471555 -2.0015995 4738.2137 300 0.5477618 -6.2678071 0 -5.4463698 -1.997842 4738.2137 350 0.55600296 -6.2801497 0 -5.4463538 -2.0394056 4738.2137 400 0.53241503 -6.2453665 0 -5.4469436 -1.878594 4738.2137 450 0.5439158 -6.2623 0 -5.4466302 -1.9744161 4738.2137 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 Loop time of 2.69458 on 4 procs for 500 steps with 4000 atoms Performance: 80160.913 tau/day, 185.558 timesteps/s 94.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.4509 | 1.7199 | 22.5 | 53.84 Neigh | 0.31688 | 0.47906 | 0.71852 | 24.2 | 17.78 Comm | 0.60463 | 0.72402 | 0.84257 | 12.7 | 26.87 Output | 0.00035119 | 0.00067121 | 0.0015202 | 0.0 | 0.02 Modify | 0.00811 | 0.010936 | 0.014029 | 2.7 | 0.41 Other | | 0.02904 | | | 1.08 Nlocal: 1000 ave 1504 max 634 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 8759.25 ave 9896 max 8021 min Histogram: 2 0 0 0 0 1 0 0 0 1 Neighs: 149308 ave 179946 max 116419 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 597231 Ave neighs/atom = 149.308 Neighbor list builds = 50 Dangerous builds = 0 run 500 Per MPI rank memory allocation (min/avg/max) = 4.097 | 4.288 | 4.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 500 0.55526241 -6.2793396 0 -5.4466542 -2.0595015 4738.2137 550 0.53879347 -6.2554274 0 -5.4474393 -1.9756834 4738.2137 600 0.54275982 -6.2616799 0 -5.4477437 -1.9939993 4738.2137 650 0.54526651 -6.265098 0 -5.4474027 -2.0303672 4738.2137 700 0.54369381 -6.263201 0 -5.4478642 -1.9921967 4738.2137 750 0.54452777 -6.2640839 0 -5.4474964 -1.9658675 4738.2137 800 0.55061744 -6.2725556 0 -5.4468359 -2.0100922 4738.2137 850 0.55371614 -6.2763992 0 -5.4460326 -2.0065329 4738.2137 900 0.54756622 -6.2668303 0 -5.4456863 -1.9796122 4738.2137 950 0.54791593 -6.2673161 0 -5.4456477 -1.9598278 4738.2137 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 Loop time of 2.64502 on 4 procs for 500 steps with 4000 atoms Performance: 81662.873 tau/day, 189.034 timesteps/s 93.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.4127 | 1.6268 | 18.0 | 53.41 Neigh | 0.32225 | 0.49572 | 0.76053 | 26.2 | 18.74 Comm | 0.64504 | 0.6974 | 0.75498 | 5.7 | 26.37 Output | 0.00035477 | 0.00062996 | 0.001343 | 0.0 | 0.02 Modify | 0.0077929 | 0.010538 | 0.013856 | 2.6 | 0.40 Other | | 0.02803 | | | 1.06 Nlocal: 1000 ave 1437 max 597 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 8674 ave 9370 max 8013 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 150170 ave 187030 max 102149 min Histogram: 1 0 0 0 0 1 0 1 0 1 Total # of neighbors = 600678 Ave neighs/atom = 150.169 Neighbor list builds = 53 Dangerous builds = 0 fix 0 all balance 50 1.0 shift x 5 1.0 weight neigh 0.5 weight time 0.66 weight store WEIGHT run 500 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 0.54173198 -6.2586101 0 -5.4462153 -1.9007466 4738.2137 1050 0.54629742 -6.2657526 0 -5.4465113 -1.945821 4738.2137 1100 0.55427881 -6.2781733 0 -5.446963 -2.0021027 4738.2137 1150 0.54730654 -6.267257 0 -5.4465025 -1.9420678 4738.2137 1200 0.5388281 -6.2547963 0 -5.4467562 -1.890178 4738.2137 1250 0.54848768 -6.2694237 0 -5.4468979 -1.9636797 4738.2137 1300 0.54134321 -6.2590728 0 -5.447261 -1.9170271 4738.2137 1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137 1400 0.53726924 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 1450 0.54525935 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137 Loop time of 2.61342 on 4 procs for 500 steps with 4000 atoms Performance: 82650.254 tau/day, 191.320 timesteps/s 93.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.222 | 1.4442 | 1.5812 | 12.3 | 55.26 Neigh | 0.29672 | 0.48201 | 0.73859 | 27.6 | 18.44 Comm | 0.59138 | 0.65738 | 0.70906 | 6.5 | 25.15 Output | 0.00036502 | 0.00091559 | 0.0020845 | 0.0 | 0.04 Modify | 0.0095406 | 0.012674 | 0.017643 | 2.8 | 0.48 Other | | 0.01621 | | | 0.62 Nlocal: 1000 ave 1446 max 670 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 8641 ave 9376 max 8019 min Histogram: 1 1 0 0 0 0 0 1 0 1 Neighs: 150494 ave 184085 max 105390 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 601974 Ave neighs/atom = 150.494 Neighbor list builds = 51 Dangerous builds = 0 run 500 Per MPI rank memory allocation (min/avg/max) = 4.08 | 4.269 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137 1550 0.55327018 -6.2750125 0 -5.4453148 -1.9506585 4738.2137 1600 0.5441901 -6.2612622 0 -5.4451811 -1.8559436 4738.2137 1650 0.54710046 -6.2661938 0 -5.4457483 -1.8882766 4738.2137 1700 0.5366569 -6.2504957 0 -5.4457116 -1.8067998 4738.2137 1750 0.5486468 -6.2681121 0 -5.4453476 -1.8662631 4738.2137 1800 0.54476176 -6.2615037 0 -5.4445653 -1.8352743 4738.2137 1850 0.5414305 -6.2555519 0 -5.4436091 -1.8005747 4738.2137 1900 0.53992655 -6.2541344 0 -5.444447 -1.7768718 4738.2137 1950 0.54666071 -6.2640943 0 -5.4443082 -1.7947052 4738.2137 2000 0.54556196 -6.2625262 0 -5.4443879 -1.8071631 4738.2137 Loop time of 2.81593 on 4 procs for 500 steps with 4000 atoms Performance: 76706.532 tau/day, 177.561 timesteps/s 90.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.4839 | 1.6521 | 13.4 | 52.70 Neigh | 0.34188 | 0.54016 | 0.82358 | 27.6 | 19.18 Comm | 0.70575 | 0.75254 | 0.80167 | 4.6 | 26.72 Output | 0.00041604 | 0.001362 | 0.0041099 | 4.3 | 0.05 Modify | 0.010564 | 0.013653 | 0.018 | 2.7 | 0.48 Other | | 0.02432 | | | 0.86 Nlocal: 1000 ave 1555 max 569 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 8672.75 ave 9821 max 7993 min Histogram: 2 0 0 0 1 0 0 0 0 1 Neighs: 151656 ave 164603 max 133455 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 606625 Ave neighs/atom = 151.656 Neighbor list builds = 56 Dangerous builds = 0 Total wall time: 0:00:10