LAMMPS (2 Jun 2022) # 3d Lennard-Jones melt - MDI driver script units lj atom_style atomic read_data data.snapshot Reading data file ... orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) 1 by 1 by 1 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.005 seconds 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 fix 1 all nve compute 1 all pressure NULL virial thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 dump 1 all custom 100 dump.snapshot.alone id type x y z fx fy fz dump_modify 1 sort id run 300 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) = 4.461 | 4.461 | 4.461 Mbytes Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 Loop time of 0.159268 on 1 procs for 300 steps with 500 atoms Performance: 813725.152 tau/day, 1883.623 timesteps/s 99.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10659 | 0.10659 | 0.10659 | 0.0 | 66.93 Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 24.26 Comm | 0.0053144 | 0.0053144 | 0.0053144 | 0.0 | 3.34 Output | 0.0048583 | 0.0048583 | 0.0048583 | 0.0 | 3.05 Modify | 0.002043 | 0.002043 | 0.002043 | 0.0 | 1.28 Other | | 0.001821 | | | 1.14 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18744 ave 18744 max 18744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18744 Ave neighs/atom = 37.488 Neighbor list builds = 31 Dangerous builds = 0 Total wall time: 0:00:00