LAMMPS (2 Jun 2022) # 3d Lennard-Jones melt - MDI driver script variable x index 5 variable y index 5 variable z index 5 units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962 region box block 0 $x 0 $y 0 $z region box block 0 5 0 $y 0 $z region box block 0 5 0 5 0 $z region box block 0 5 0 5 0 5 create_box 1 box Created orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 500 atoms using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) create_atoms CPU = 0.001 seconds mass 1 1.0 velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes # NVE fix 1 all nve # NPT #fix 1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0 thermo_style custom step temp pe etotal press vol thermo 1 run 10 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 6 6 6 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) = 3.144 | 3.144 | 3.144 Mbytes Step Temp PotEng TotEng Press Volume 0 1.44 -6.7733681 -4.6176881 -5.0221006 592.27671 1 1.4377309 -6.7699814 -4.6176981 -5.0007431 592.27671 2 1.430825 -6.7596844 -4.6177394 -4.9363501 592.27671 3 1.4189655 -6.7420029 -4.6178116 -4.8276957 592.27671 4 1.4016029 -6.7161132 -4.6179137 -4.6726332 592.27671 5 1.3779738 -6.6808361 -4.6180094 -4.468186 592.27671 6 1.3471497 -6.6344152 -4.6177322 -4.2103477 592.27671 7 1.3081237 -6.5752633 -4.6170021 -3.8956402 592.27671 8 1.2599751 -6.502724 -4.6165412 -3.5228721 592.27671 9 1.2021373 -6.4153971 -4.6157975 -3.0910274 592.27671 10 1.1347688 -6.3153532 -4.6166043 -2.6072847 592.27671 Loop time of 0.00919691 on 1 procs for 10 steps with 500 atoms Performance: 469723.136 tau/day, 1087.322 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0066536 | 0.0066536 | 0.0066536 | 0.0 | 72.35 Neigh | 0.0017906 | 0.0017906 | 0.0017906 | 0.0 | 19.47 Comm | 0.0002554 | 0.0002554 | 0.0002554 | 0.0 | 2.78 Output | 0.00029976 | 0.00029976 | 0.00029976 | 0.0 | 3.26 Modify | 9.8718e-05 | 9.8718e-05 | 9.8718e-05 | 0.0 | 1.07 Other | | 9.887e-05 | | | 1.08 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19396 ave 19396 max 19396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19396 Ave neighs/atom = 38.792 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:00