LAMMPS (09 Jan 2020) # 3d Lennard-Jones melt variable x index 1 variable y index 1 variable z index 1 variable xx equal 20*$x variable xx equal 20*1 variable yy equal 20*$y variable yy equal 20*1 variable zz equal 20*$z variable zz equal 20*1 units lj atom_style atomic lattice fcc 0.8442 Lattice spacing in x,y,z = 1.6796 1.6796 1.6796 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 20 0 ${yy} 0 ${zz} region box block 0 20 0 20 0 ${zz} region box block 0 20 0 20 0 20 create_box 1 box Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 32000 atoms create_atoms CPU = 0.00100017 secs 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 neighbor 0.3 bin neigh_modify delay 0 every 20 check no fix 1 all nve dump 1 all custom 100 lj.dump id type x y z compute myRDF all rdf 50 cutoff 2.5 fix 2 all ave/time 100 10 1000 c_myRDF[*] file rdf.first mode vector thermo 100 run 1000 Neighbor list info ... update every 20 steps, delay 0 steps, check no max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 24 24 24 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute rdf, occasional attributes: half, newton on, cut 2.8 pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 8.487 | 8.487 | 8.487 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.44 -6.7733681 0 -4.6134356 -5.0197073 100 0.7574531 -5.7585055 0 -4.6223613 0.20726105 200 0.75953175 -5.7618892 0 -4.6226272 0.20910575 300 0.74624286 -5.741962 0 -4.6226327 0.32016436 400 0.74155675 -5.7343359 0 -4.6220356 0.3777989 500 0.73249345 -5.7206946 0 -4.6219887 0.44253023 600 0.72087255 -5.7029314 0 -4.6216563 0.55730354 700 0.71489947 -5.693532 0 -4.6212164 0.61322381 800 0.70876958 -5.6840594 0 -4.6209382 0.66822293 900 0.70799522 -5.6828388 0 -4.6208791 0.66961272 1000 0.70325878 -5.6750833 0 -4.6202281 0.7112575 Loop time of 7.44016 on 4 procs for 1000 steps with 32000 atoms Performance: 58063.267 tau/day, 134.406 timesteps/s 99.7% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3881 | 5.5809 | 5.7111 | 5.4 | 75.01 Neigh | 0.80101 | 0.82776 | 0.85702 | 2.2 | 11.13 Comm | 0.31801 | 0.48426 | 0.72201 | 22.5 | 6.51 Output | 0.17801 | 0.17801 | 0.17801 | 0.0 | 2.39 Modify | 0.31201 | 0.33076 | 0.33701 | 1.9 | 4.45 Other | | 0.0385 | | | 0.52 Nlocal: 8000 ave 8049 max 7942 min Histogram: 1 0 0 1 0 0 0 1 0 1 Nghost: 8632.5 ave 8685 max 8591 min Histogram: 1 0 0 1 1 0 0 0 0 1 Neighs: 299934 ave 303105 max 295137 min Histogram: 1 0 0 0 0 0 1 1 0 1 Total # of neighbors = 1199738 Ave neighs/atom = 37.4918 Neighbor list builds = 50 Dangerous builds not checked Total wall time: 0:00:07