LAMMPS (4 May 2017) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones melt 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 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms mass * 1.0 velocity all create 3.0 87287 pair_style python 2.5 pair_coeff * * py_pot.LJCutMelt lj # generate tabulated potential from python variant pair_write 1 1 2000 rsq 0.01 2.5 lj_1_1.table LJ Neighbor list info ... update every 1 steps, delay 10 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 = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair python, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard pair_style table linear 2000 pair_coeff 1 1 lj_1_1.table LJ WARNING: 2 of 2000 force values in table are inconsistent with -dE/dr. Should only be flagged at inflection points (../pair_table.cpp:476) neighbor 0.3 bin neigh_modify every 20 delay 0 check no fix 1 all nve thermo 50 run 250 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 = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair table, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.184 | 3.184 | 3.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733629 0 -2.2744879 -3.7032813 50 1.6758731 -4.7953067 0 -2.2821255 5.6706553 100 1.6458118 -4.7490281 0 -2.2809276 5.8697466 150 1.632425 -4.7284533 0 -2.2804279 5.9595684 200 1.6631578 -4.7749889 0 -2.2808759 5.7365839 250 1.6277062 -4.7224727 0 -2.2815238 5.9572913 Loop time of 0.996652 on 1 procs for 250 steps with 4000 atoms Performance: 108362.785 tau/day, 250.840 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87999 | 0.87999 | 0.87999 | 0.0 | 88.29 Neigh | 0.087921 | 0.087921 | 0.087921 | 0.0 | 8.82 Comm | 0.012098 | 0.012098 | 0.012098 | 0.0 | 1.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.01363 | 0.01363 | 0.01363 | 0.0 | 1.37 Other | | 0.002882 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500 ave 5500 max 5500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151496 ave 151496 max 151496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151496 Ave neighs/atom = 37.874 Neighbor list builds = 12 Dangerous builds not checked shell rm lj_1_1.table Total wall time: 0:00:01