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 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) = 3.184 | 3.184 | 3.184 Mbytes Step Temp E_pair E_mol TotEng Press 0 3 -6.7733681 0 -2.2744931 -3.7033504 50 1.6758903 -4.7955425 0 -2.2823355 5.670064 100 1.6458363 -4.7492704 0 -2.2811332 5.8691042 150 1.6324555 -4.7286791 0 -2.280608 5.9589514 200 1.6630725 -4.7750988 0 -2.2811136 5.7364886 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 Loop time of 20.9283 on 1 procs for 250 steps with 4000 atoms Performance: 5160.475 tau/day, 11.946 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.809 | 20.809 | 20.809 | 0.0 | 99.43 Neigh | 0.088638 | 0.088638 | 0.088638 | 0.0 | 0.42 Comm | 0.013424 | 0.013424 | 0.013424 | 0.0 | 0.06 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.014334 | 0.014334 | 0.014334 | 0.0 | 0.07 Other | | 0.003089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5499 ave 5499 max 5499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151513 ave 151513 max 151513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151513 Ave neighs/atom = 37.8783 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 1 by 1 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) = 3.36 | 3.36 | 3.36 Mbytes Step Temp E_pair E_mol TotEng Press 250 1.6275257 -4.7224992 0 -2.281821 5.9567365 300 1.645592 -4.7496711 0 -2.2819002 5.8734193 350 1.6514972 -4.7580756 0 -2.2814491 5.810167 400 1.6540555 -4.7622999 0 -2.281837 5.8200413 450 1.6264734 -4.7200865 0 -2.2809863 5.9546991 500 1.6366891 -4.7350979 0 -2.2806781 5.9369284 Loop time of 21.1422 on 1 procs for 250 steps with 4000 atoms Performance: 5108.279 tau/day, 11.825 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.925 | 20.925 | 20.925 | 0.0 | 98.97 Neigh | 0.18452 | 0.18452 | 0.18452 | 0.0 | 0.87 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 0.07 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.01366 | 0.01366 | 0.01366 | 0.0 | 0.06 Other | | 0.004355 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5472 ave 5472 max 5472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151513 ave 151513 max 151513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151513 Ave neighs/atom = 37.8783 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 1 by 1 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) = 2.86 | 2.86 | 2.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.6275257 -4.7224992 0 -2.281821 5.9567365 50 1.6454666 -4.7497515 0 -2.2821686 5.8729175 100 1.6512008 -4.7582693 0 -2.2820874 5.8090548 150 1.6537193 -4.7627023 0 -2.2827434 5.8177704 200 1.6258731 -4.7205017 0 -2.2823017 5.952511 250 1.6370862 -4.7373176 0 -2.2823022 5.925807 Loop time of 21.1026 on 1 procs for 250 steps with 4000 atoms Performance: 5117.845 tau/day, 11.847 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.984 | 20.984 | 20.984 | 0.0 | 99.44 Neigh | 0.088639 | 0.088639 | 0.088639 | 0.0 | 0.42 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 0.06 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.013523 | 0.013523 | 0.013523 | 0.0 | 0.06 Other | | 0.003033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5487 ave 5487 max 5487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151490 ave 151490 max 151490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151490 Ave neighs/atom = 37.8725 Neighbor list builds = 12 Dangerous builds not checked shell rm melt.data melt.restart Total wall time: 0:01:05