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 2 by 2 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 * * potentials.LJCutMelt lj # generate tabulated potential from python variant pair_write 1 1 10000 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 10000 pair_coeff 1 1 lj_1_1.table LJ WARNING: 1 of 10000 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) = 2.69 | 2.69 | 2.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733675 0 -2.2744925 -3.7033435 50 1.6754092 -4.794723 0 -2.2822376 5.6616601 100 1.6503295 -4.7559815 0 -2.2811061 5.8051261 150 1.6596603 -4.7699379 0 -2.2810699 5.7830168 200 1.6371948 -4.7365549 0 -2.2813766 5.9245585 250 1.6321199 -4.7288017 0 -2.2812339 5.9776124 Loop time of 0.313548 on 4 procs for 250 steps with 4000 atoms Performance: 344444.576 tau/day, 797.325 timesteps/s 99.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24963 | 0.25443 | 0.2632 | 1.1 | 81.15 Neigh | 0.023249 | 0.023735 | 0.024497 | 0.3 | 7.57 Comm | 0.020689 | 0.030402 | 0.035249 | 3.4 | 9.70 Output | 0.00020766 | 0.00021476 | 0.00023031 | 0.0 | 0.07 Modify | 0.0034959 | 0.0035564 | 0.0036762 | 0.1 | 1.13 Other | | 0.001206 | | | 0.38 Nlocal: 1000 ave 1010 max 982 min Histogram: 1 0 0 0 0 0 1 0 0 2 Nghost: 2703.75 ave 2713 max 2689 min Histogram: 1 0 0 0 0 0 0 2 0 1 Neighs: 37915.5 ave 39231 max 36202 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 151662 Ave neighs/atom = 37.9155 Neighbor list builds = 12 Dangerous builds not checked shell rm lj_1_1.table Total wall time: 0:00:00