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 charge 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 #set type 1:2 charge 0.0 velocity all create 1.0 87287 pair_style lj/long/coul/long long off 2.5 pair_coeff * * 1.0 1.0 2.5 pair_coeff * 2 1.0 1.0 5.0 kspace_style pppm/disp 1.0e-4 kspace_modify gewald/disp 0.1 neighbor 0.3 bin neigh_modify every 2 delay 4 check yes group fast type 1 2600 atoms in group fast group slow type 2 1400 atoms in group slow fix 0 all balance 20 1.0 shift x 5 1.0 weight group 2 fast 1.0 slow 2.0 weight time 0.66 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 500 PPPMDisp initialization ... Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Dispersion G vector (1/distance)= 0.1 Dispersion grid = 2 2 2 Dispersion stencil order = 5 Dispersion estimated absolute RMS force accuracy = 1.0125082 Dispersion estimated relative force accuracy = 1.0125082 using double precision FFTW3 3d grid and FFT values/proc = 294 4 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/long/coul/long, 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) = 4.293 | 4.424 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1 52.148338 0 53.647963 94.09503 4738.2137 50 17.850656 42.620113 0 69.389403 142.80556 4738.2137 100 9.4607189 49.700118 0 63.887649 117.51739 4738.2137 150 13.992056 47.731988 0 68.714825 140.56926 4738.2137 200 11.617635 52.509395 0 69.931491 142.6933 4738.2137 250 13.536262 48.330072 0 68.629389 133.91619 4738.2137 300 12.620066 50.328874 0 69.25424 132.46908 4738.2137 350 14.514428 50.102816 0 71.869016 143.37224 4738.2137 400 12.348652 49.810405 0 68.328752 130.3274 4738.2137 450 13.800185 50.987433 0 71.682536 144.38181 4738.2137 500 13.255019 50.64398 0 70.521538 138.24387 4738.2137 Loop time of 3.81152 on 4 procs for 500 steps with 4000 atoms Performance: 56670.269 tau/day, 131.181 timesteps/s, 524.725 katom-step/s 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55832 | 1.1319 | 1.6826 | 48.2 | 29.70 Kspace | 0.40554 | 1.6212 | 2.7162 | 80.5 | 42.53 Neigh | 0.25726 | 0.85075 | 1.6088 | 63.7 | 22.32 Comm | 0.079895 | 0.17554 | 0.24986 | 17.5 | 4.61 Output | 0.00035922 | 0.00041828 | 0.00044719 | 0.0 | 0.01 Modify | 0.02199 | 0.024073 | 0.026861 | 1.3 | 0.63 Other | | 0.007582 | | | 0.20 Nlocal: 1000 ave 1995 max 227 min Histogram: 2 0 0 0 0 0 0 1 0 1 Nghost: 7601 ave 9326 max 5900 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 127284 ave 212972 max 45553 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 509136 Ave neighs/atom = 127.284 Neighbor list builds = 124 Dangerous builds = 97 Total wall time: 0:00:03