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 variable factor index 1.0 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) 2 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 = 0.001 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 balance 1.0 shift x 10 1.0 weight neigh 0.8 # out weighted_var.txt 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 WARNING: Balance weight neigh skipped b/c no suitable list found (src/imbalance_neigh.cpp:65) rebalancing time: 0.001 seconds iteration count = 1 neighbor weight factor: 0.8 initial/final maximal load/proc = 2000 2000 initial/final imbalance factor = 1 1 x cuts: 0 0.5 1 y cuts: 0 1 z cuts: 0 1 fix 1 all nve #dump id all atom 50 dump.melt #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 250 post no Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.485 | 4.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 1 -6.9453205 0 -5.4456955 -5.6812358 50 0.49578514 -6.1929216 0 -5.4494298 -1.6668039 100 0.53275389 -6.2475932 0 -5.4486622 -1.9063885 150 0.53316457 -6.2483202 0 -5.4487733 -1.9476162 200 0.536665 -6.2530113 0 -5.448215 -1.933468 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 Loop time of 1.05477 on 2 procs for 250 steps with 4000 atoms balance 1.0 shift x 10 1.0 weight neigh 0.8 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 10 neighbor weight factor: 0.8 initial/final maximal load/proc = 290759.2 262122.75 initial/final imbalance factor = 1.1098226 1.0005178 x cuts: 0 0.45166016 1 y cuts: 0 1 z cuts: 0 1 run 250 post no Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.305 | 4.492 | 4.68 Mbytes Step Temp E_pair E_mol TotEng Press 250 0.55006273 -6.27163 0 -5.4467422 -2.0438847 300 0.55111476 -6.2727642 0 -5.4462987 -2.0384873 350 0.55211503 -6.274054 0 -5.4460885 -2.0116976 400 0.54638463 -6.2661715 0 -5.4467995 -1.992248 450 0.55885307 -6.2852263 0 -5.4471563 -2.0669747 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 Loop time of 0.990985 on 2 procs for 250 steps with 4000 atoms balance 1.0 shift x 10 1.0 weight neigh 0.8 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 10 neighbor weight factor: 0.8 initial/final maximal load/proc = 296648 269015.55 initial/final imbalance factor = 1.1064199 1.0033581 x cuts: 0 0.50146055 1 y cuts: 0 1 z cuts: 0 1 run 250 post no Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 500 0.54587069 -6.2662849 0 -5.4476836 -2.0078802 550 0.54137926 -6.2592773 0 -5.4474115 -1.9770236 600 0.54022886 -6.2573307 0 -5.44719 -1.9619637 650 0.54709009 -6.2678862 0 -5.4474562 -1.9958342 700 0.54590044 -6.2656903 0 -5.4470444 -1.9957108 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 Loop time of 1.1232 on 2 procs for 250 steps with 4000 atoms balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 10 neighbor weight factor: 0.8 time weight factor: 0.6 initial/final maximal load/proc = 104.46537 103.82382 initial/final imbalance factor = 1.0069898 1.0008056 x cuts: 0 0.50292112 1 y cuts: 0 1 z cuts: 0 1 run 250 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 750 0.55098488 -6.2724831 0 -5.4462124 -2.0287523 800 0.5520987 -6.2739184 0 -5.4459774 -2.0084991 850 0.54963958 -6.2702473 0 -5.445994 -1.9740031 900 0.54390586 -6.2615476 0 -5.4458927 -1.9400871 950 0.54741732 -6.2665755 0 -5.4456548 -1.9466417 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 Loop time of 1.15642 on 2 procs for 250 steps with 4000 atoms Performance: 93391.614 tau/day, 216.184 timesteps/s, 864.737 katom-step/s 99.4% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52315 | 0.69442 | 0.86569 | 20.6 | 60.05 Neigh | 0.22259 | 0.24411 | 0.26564 | 4.4 | 21.11 Comm | 0.018326 | 0.21127 | 0.40421 | 42.0 | 18.27 Output | 0.00016238 | 0.00017728 | 0.00019218 | 0.0 | 0.02 Modify | 0.0035271 | 0.0037599 | 0.0039926 | 0.4 | 0.33 Other | | 0.002682 | | | 0.23 Nlocal: 2000 ave 2089 max 1911 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10407.5 ave 10557 max 10258 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 300836 ave 374828 max 226843 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 601671 Ave neighs/atom = 150.41775 Neighbor list builds = 25 Dangerous builds = 0 balance 1.0 shift x 10 1.0 weight neigh 0.8 weight time 0.6 Balancing ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule rebalancing time: 0.000 seconds iteration count = 10 neighbor weight factor: 0.8 time weight factor: 0.6 initial/final maximal load/proc = 106.04939 103.43902 initial/final imbalance factor = 1.027399 1.0021098 x cuts: 0 0.49751864 1 y cuts: 0 1 z cuts: 0 1 run 250 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 4.68 | 4.683 | 4.687 Mbytes Step Temp E_pair E_mol TotEng Press 1000 0.54200867 -6.2591246 0 -5.4463148 -1.8881624 1050 0.54633412 -6.2656384 0 -5.4463421 -1.9012895 1100 0.54325667 -6.2612166 0 -5.4465353 -1.8870463 1150 0.55057583 -6.2719187 0 -5.4462614 -1.9575881 1200 0.53728175 -6.251744 0 -5.4460228 -1.8124097 1250 0.54077561 -6.2567544 0 -5.4457938 -1.8418134 Loop time of 1.11479 on 2 procs for 250 steps with 4000 atoms Performance: 96878.885 tau/day, 224.257 timesteps/s, 897.027 katom-step/s 99.3% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56649 | 0.69611 | 0.82573 | 15.5 | 62.44 Neigh | 0.22969 | 0.24504 | 0.26039 | 3.1 | 21.98 Comm | 0.021834 | 0.1669 | 0.31197 | 35.5 | 14.97 Output | 0.00016211 | 0.00017676 | 0.00019141 | 0.0 | 0.02 Modify | 0.0037327 | 0.0038431 | 0.0039535 | 0.2 | 0.34 Other | | 0.002725 | | | 0.24 Nlocal: 2000 ave 2037 max 1963 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 10391 ave 10488 max 10294 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 301104 ave 358020 max 244187 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 602207 Ave neighs/atom = 150.55175 Neighbor list builds = 25 Dangerous builds = 0 Total wall time: 0:00:05