LAMMPS (3 Aug 2023 - Development - patch_2Aug2023-790-g0fbe388cbd) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 = 1.6795962 1.6795962 1.6795962 region box block 0 10 0 10 0 10 create_box 3 box Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) 4 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962) create_atoms CPU = 0.000 seconds mass * 1.0 region long block 3 6 0 10 0 10 set region long type 2 Setting atom values ... 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 group fast type 1 2600 atoms in group fast group slow type 2 1400 atoms in group slow balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule 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 bin: standard rebalancing time: 0.001 seconds iteration count = 10 group weights: fast=0.8 slow=2.5 storing weight in atom property d_WEIGHT initial/final maximal load/proc = 2160 1620 initial/final imbalance factor = 1.5483871 1.1612903 x cuts: 0 0.30004883 0.44995117 0.59985352 1 y cuts: 0 1 z cuts: 0 1 variable lastweight atom c_p fix 0 all balance 50 1.0 shift x 10 1.0 weight var lastweight weight time 0.5 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 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.194 | 4.276 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 1.75963 on 4 procs for 500 steps with 4000 atoms Performance: 122752.823 tau/day, 284.150 timesteps/s, 1.137 Matom-step/s 98.7% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68268 | 0.90239 | 1.1178 | 21.1 | 51.28 Neigh | 0.14555 | 0.31884 | 0.53079 | 30.7 | 18.12 Comm | 0.1258 | 0.52379 | 0.91801 | 51.5 | 29.77 Output | 0.00034604 | 0.00041026 | 0.00047658 | 0.0 | 0.02 Modify | 0.004958 | 0.0071987 | 0.010065 | 2.7 | 0.41 Other | | 0.007007 | | | 0.40 Nlocal: 1000 ave 1818 max 353 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 8752 ave 10126 max 7737 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 149308 ave 201250 max 96144 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 597231 Ave neighs/atom = 149.30775 Neighbor list builds = 50 Dangerous builds = 0 run 500 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.388 | 4.665 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 2.16561 on 4 procs for 500 steps with 4000 atoms Performance: 99740.900 tau/day, 230.882 timesteps/s, 923.527 katom-step/s 98.6% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50258 | 0.94516 | 1.4087 | 45.5 | 43.64 Neigh | 0.11215 | 0.35365 | 0.65108 | 40.8 | 16.33 Comm | 0.087035 | 0.85049 | 1.5351 | 74.3 | 39.27 Output | 0.00038778 | 0.00044723 | 0.00047387 | 0.0 | 0.02 Modify | 0.0047248 | 0.0077357 | 0.011417 | 3.4 | 0.36 Other | | 0.008132 | | | 0.38 Nlocal: 1000 ave 1913 max 271 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 8713.25 ave 10520 max 7313 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 150170 ave 225174 max 74461 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 600678 Ave neighs/atom = 150.1695 Neighbor list builds = 53 Dangerous builds = 0 balance 1.0 shift x 10 1.0 weight group 2 fast 0.8 slow 2.5 weight store WEIGHT Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 10 group weights: fast=0.8 slow=2.5 storing weight in atom property d_WEIGHT initial/final maximal load/proc = 2263.1 1415 initial/final imbalance factor = 1.6222939 1.0143369 x cuts: 0 0.33693529 0.45444001 0.59634919 1 y cuts: 0 1 z cuts: 0 1 fix 0 all balance 50 1.0 shift x 5 1.0 weight var lastweight weight neigh 0.5 weight store WEIGHT run 500 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.136 | 4.391 | 4.67 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 -1.917027 4738.2137 1350 0.53564389 -6.2501521 0 -5.4468871 -1.8642306 4738.2137 1400 0.53726925 -6.2518379 0 -5.4461355 -1.8544028 4738.2137 1450 0.54525929 -6.2632653 0 -5.4455808 -1.9072158 4738.2137 1500 0.5422334 -6.2591056 0 -5.4459588 -1.8866983 4738.2137 Loop time of 2.13466 on 4 procs for 500 steps with 4000 atoms Performance: 101187.057 tau/day, 234.229 timesteps/s, 936.917 katom-step/s 98.5% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51842 | 0.95273 | 1.4498 | 43.3 | 44.63 Neigh | 0.10961 | 0.34434 | 0.60309 | 39.3 | 16.13 Comm | 0.12298 | 0.82248 | 1.494 | 71.8 | 38.53 Output | 0.00035703 | 0.00041491 | 0.00044876 | 0.0 | 0.02 Modify | 0.0041412 | 0.0071285 | 0.010464 | 3.4 | 0.33 Other | | 0.007562 | | | 0.35 Nlocal: 1000 ave 1957 max 197 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 8729 ave 10470 max 7399 min Histogram: 2 0 0 0 0 0 0 1 0 1 Neighs: 150494 ave 251670 max 54014 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 601974 Ave neighs/atom = 150.4935 Neighbor list builds = 51 Dangerous builds = 0 run 500 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.391 | 4.67 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1500 0.5422334 -6.2591056 0 -5.4459588 -1.8866983 4738.2137 1550 0.55327047 -6.2750129 0 -5.4453147 -1.9506601 4738.2137 1600 0.54419057 -6.2612631 0 -5.4451813 -1.8559469 4738.2137 1650 0.5471001 -6.2661978 0 -5.4457528 -1.888283 4738.2137 1700 0.53665427 -6.250492 0 -5.4457118 -1.8067906 4738.2137 1750 0.54864956 -6.26812 0 -5.4453514 -1.8662931 4738.2137 1800 0.54476992 -6.2615116 0 -5.444561 -1.8353034 4738.2137 1850 0.54143122 -6.255562 0 -5.4436182 -1.8005828 4738.2137 1900 0.539946 -6.2541877 0 -5.4444712 -1.7770616 4738.2137 1950 0.54665381 -6.2641025 0 -5.4443268 -1.7946294 4738.2137 2000 0.54548936 -6.2623904 0 -5.4443609 -1.8063359 4738.2137 Loop time of 2.41945 on 4 procs for 500 steps with 4000 atoms Performance: 89276.563 tau/day, 206.659 timesteps/s, 826.635 katom-step/s 98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27258 | 0.93844 | 1.5963 | 67.8 | 38.79 Neigh | 0.066471 | 0.37001 | 0.71699 | 50.0 | 15.29 Comm | 0.087137 | 1.095 | 2.0664 | 92.0 | 45.26 Output | 0.00036093 | 0.00042589 | 0.00046706 | 0.0 | 0.02 Modify | 0.0037164 | 0.0072792 | 0.011595 | 4.2 | 0.30 Other | | 0.008293 | | | 0.34 Nlocal: 1000 ave 2047 max 120 min Histogram: 2 0 0 0 0 0 0 0 1 1 Nghost: 8721.75 ave 10454 max 7446 min Histogram: 2 0 0 0 0 0 1 0 0 1 Neighs: 151641 ave 268854 max 34056 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 606565 Ave neighs/atom = 151.64125 Neighbor list builds = 56 Dangerous builds = 0 Total wall time: 0:00:08