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 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 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 Per MPI rank memory allocation (min/avg/max) = 3.692 | 4.073 | 4.455 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 1.25319 on 4 procs for 500 steps with 4000 atoms Performance: 172359.605 tau/day, 398.981 timesteps/s, 1.596 Matom-step/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 | 0.34653 | 0.64351 | 0.91663 | 28.5 | 51.35 Neigh | 0.21165 | 0.23194 | 0.25847 | 4.2 | 18.51 Comm | 0.11416 | 0.36777 | 0.63774 | 34.3 | 29.35 Output | 0.00027595 | 0.00030885 | 0.00034514 | 0.0 | 0.02 Modify | 0.0044031 | 0.005039 | 0.0057452 | 0.8 | 0.40 Other | | 0.004619 | | | 0.37 Nlocal: 1000 ave 1250 max 767 min Histogram: 1 1 0 0 0 0 0 1 0 1 Nghost: 8594.25 ave 9068 max 8005 min Histogram: 1 0 0 0 0 1 1 0 0 1 Neighs: 149308 ave 207861 max 76482 min Histogram: 1 0 1 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) = 4.082 | 4.271 | 4.459 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 1.21278 on 4 procs for 500 steps with 4000 atoms Performance: 178103.015 tau/day, 412.275 timesteps/s, 1.649 Matom-step/s 99.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34456 | 0.63182 | 0.88173 | 27.7 | 52.10 Neigh | 0.21634 | 0.24141 | 0.2701 | 4.5 | 19.91 Comm | 0.10554 | 0.32979 | 0.58781 | 34.4 | 27.19 Output | 0.00027303 | 0.00029988 | 0.00033111 | 0.0 | 0.02 Modify | 0.0042091 | 0.0049092 | 0.0056581 | 0.9 | 0.40 Other | | 0.004556 | | | 0.38 Nlocal: 1000 ave 1448 max 649 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 8681.25 ave 9365 max 7993 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 150170 ave 187956 max 103584 min Histogram: 1 0 0 1 0 0 0 0 1 1 Total # of neighbors = 600678 Ave neighs/atom = 150.1695 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 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.271 | 4.459 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 1.11039 on 4 procs for 500 steps with 4000 atoms Performance: 194526.606 tau/day, 450.293 timesteps/s, 1.801 Matom-step/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 | 0.42944 | 0.62743 | 0.76349 | 18.0 | 56.51 Neigh | 0.1745 | 0.22812 | 0.29389 | 10.7 | 20.54 Comm | 0.15606 | 0.24538 | 0.37672 | 18.4 | 22.10 Output | 0.00028277 | 0.00030572 | 0.00033535 | 0.0 | 0.03 Modify | 0.0036942 | 0.0046797 | 0.0057281 | 1.4 | 0.42 Other | | 0.00448 | | | 0.40 Nlocal: 1000 ave 1289 max 764 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 8639.25 ave 9512 max 8090 min Histogram: 1 1 0 1 0 0 0 0 0 1 Neighs: 150494 ave 209619 max 82578 min Histogram: 1 0 1 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) = 4.082 | 4.272 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1500 0.54223346 -6.2591057 0 -5.4459588 -1.8866984 4738.2137 1550 0.55327014 -6.2750125 0 -5.4453148 -1.9506585 4738.2137 1600 0.54418991 -6.261262 0 -5.4451812 -1.8559426 4738.2137 1650 0.54710046 -6.266198 0 -5.4457525 -1.888284 4738.2137 1700 0.53665701 -6.2504958 0 -5.4457115 -1.8067998 4738.2137 1750 0.5486465 -6.2681117 0 -5.4453477 -1.8662621 4738.2137 1800 0.54476258 -6.2615089 0 -5.4445693 -1.8352878 4738.2137 1850 0.541431 -6.255553 0 -5.4436095 -1.8005746 4738.2137 1900 0.53992581 -6.2541254 0 -5.4444392 -1.7768566 4738.2137 1950 0.54667259 -6.264121 0 -5.4443171 -1.7947882 4738.2137 2000 0.54556851 -6.2625542 0 -5.444406 -1.8072484 4738.2137 Loop time of 1.14143 on 4 procs for 500 steps with 4000 atoms Performance: 189237.081 tau/day, 438.049 timesteps/s, 1.752 Matom-step/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42201 | 0.63026 | 0.77752 | 18.6 | 55.22 Neigh | 0.18905 | 0.2462 | 0.31411 | 10.7 | 21.57 Comm | 0.15495 | 0.25528 | 0.39485 | 18.8 | 22.36 Output | 0.00027662 | 0.00030437 | 0.00033645 | 0.0 | 0.03 Modify | 0.0037058 | 0.0046791 | 0.0056663 | 1.4 | 0.41 Other | | 0.004707 | | | 0.41 Nlocal: 1000 ave 1309 max 769 min Histogram: 2 0 0 0 0 0 1 0 0 1 Nghost: 8636.75 ave 9520 max 8192 min Histogram: 2 0 1 0 0 0 0 0 0 1 Neighs: 151656 ave 211059 max 85091 min Histogram: 1 0 1 0 0 0 0 0 0 2 Total # of neighbors = 606625 Ave neighs/atom = 151.65625 Neighbor list builds = 56 Dangerous builds = 0 Total wall time: 0:00:04