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 * * py_pot.LJCutMelt lj 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 python, 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 -6.7733681 0 -2.2744931 -3.7033504 50 1.6754119 -4.7947589 0 -2.2822693 5.6615925 100 1.6503357 -4.756014 0 -2.2811293 5.8050524 150 1.6596605 -4.7699432 0 -2.2810749 5.7830138 200 1.6371874 -4.7365462 0 -2.2813789 5.9246674 250 1.6323462 -4.7292021 0 -2.2812949 5.9762238 Loop time of 5.65922 on 4 procs for 250 steps with 4000 atoms Performance: 19083.895 tau/day, 44.176 timesteps/s 98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4529 | 5.5207 | 5.5575 | 1.7 | 97.55 Neigh | 0.023164 | 0.023376 | 0.023883 | 0.2 | 0.41 Comm | 0.073318 | 0.1099 | 0.17804 | 12.2 | 1.94 Output | 0.00023365 | 0.00026143 | 0.00030684 | 0.0 | 0.00 Modify | 0.0036483 | 0.0037143 | 0.003896 | 0.2 | 0.07 Other | | 0.001274 | | | 0.02 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 39239 max 36193 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 write_data melt.data write_restart melt.restart clear using 1 OpenMP thread(s) per MPI task read_restart melt.restart orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid 4000 atoms pair_style python 2.5 pair_coeff * * py_pot.LJCutMelt lj fix 1 all nve thermo 50 run 250 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 Per MPI rank memory allocation (min/avg/max) = 2.815 | 2.816 | 2.816 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6323462 -4.7292062 0 -2.2812991 5.9762168 300 1.6451788 -4.7488091 0 -2.2816578 5.8375485 350 1.6171909 -4.7064928 0 -2.2813129 6.0094235 400 1.6388136 -4.7387093 0 -2.2811035 5.9331084 450 1.6431295 -4.7452215 0 -2.2811435 5.8929898 500 1.643316 -4.7454222 0 -2.2810644 5.8454817 Loop time of 5.70169 on 4 procs for 250 steps with 4000 atoms Performance: 18941.760 tau/day, 43.847 timesteps/s 98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3919 | 5.4905 | 5.6136 | 3.7 | 96.30 Neigh | 0.046791 | 0.047817 | 0.048795 | 0.3 | 0.84 Comm | 0.034221 | 0.1575 | 0.25635 | 22.1 | 2.76 Output | 0.00020409 | 0.00023448 | 0.00026131 | 0.0 | 0.00 Modify | 0.0035028 | 0.0035674 | 0.0036926 | 0.1 | 0.06 Other | | 0.002079 | | | 0.04 Nlocal: 1000 ave 1012 max 983 min Histogram: 1 0 0 0 0 0 2 0 0 1 Nghost: 2699 ave 2706 max 2693 min Histogram: 1 1 0 0 0 0 1 0 0 1 Neighs: 37930.8 ave 39292 max 36264 min Histogram: 1 0 0 0 1 0 0 1 0 1 Total # of neighbors = 151723 Ave neighs/atom = 37.9308 Neighbor list builds = 25 Dangerous builds = 25 clear using 1 OpenMP thread(s) per MPI task units lj atom_style atomic read_data melt.data orthogonal box = (0 0 0) to (16.796 16.796 16.796) 1 by 2 by 2 MPI processor grid reading atoms ... 4000 atoms reading velocities ... 4000 velocities pair_style python 2.5 pair_coeff * * py_pot.LJCutMelt lj 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 python, 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) = 2.315 | 2.316 | 2.316 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6323462 -4.7292062 0 -2.2812991 5.9762168 50 1.6450626 -4.7488948 0 -2.2819177 5.8370409 100 1.6169004 -4.7066969 0 -2.2819526 6.0082546 150 1.6384234 -4.7389689 0 -2.2819482 5.9315273 200 1.6428814 -4.7460743 0 -2.2823683 5.8888228 250 1.6432631 -4.7466603 0 -2.2823818 5.8398819 Loop time of 5.69568 on 4 procs for 250 steps with 4000 atoms Performance: 18961.751 tau/day, 43.893 timesteps/s 98.3% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4041 | 5.5245 | 5.6139 | 3.2 | 96.99 Neigh | 0.022658 | 0.022986 | 0.023398 | 0.2 | 0.40 Comm | 0.053521 | 0.14309 | 0.26385 | 20.2 | 2.51 Output | 0.00027037 | 0.00029504 | 0.00033665 | 0.0 | 0.01 Modify | 0.0035288 | 0.0035585 | 0.0035827 | 0.0 | 0.06 Other | | 0.001275 | | | 0.02 Nlocal: 1000 ave 1013 max 989 min Histogram: 1 0 0 1 0 1 0 0 0 1 Nghost: 2695.5 ave 2706 max 2682 min Histogram: 1 0 0 0 0 0 2 0 0 1 Neighs: 37927.2 ave 39002 max 36400 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 151709 Ave neighs/atom = 37.9273 Neighbor list builds = 12 Dangerous builds not checked shell rm melt.data melt.restart Total wall time: 0:00:17