LAMMPS (4 May 2017) using 1 OpenMP thread(s) per MPI task # 3d Lennard-Jones hybrid 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 2 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 hybrid lj/cut 2.5 python 2.5 pair_coeff * * python py_pot.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 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 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair lj/cut, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair python, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (3) neighbor class addition, 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) = 3.953 | 3.953 | 3.953 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 6.01723 on 4 procs for 250 steps with 4000 atoms Performance: 17948.472 tau/day, 41.547 timesteps/s 98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1507 | 5.4989 | 5.9629 | 13.1 | 91.39 Neigh | 0.024123 | 0.024877 | 0.025959 | 0.5 | 0.41 Comm | 0.02258 | 0.48785 | 0.83691 | 44.1 | 8.11 Output | 0.00039768 | 0.00045246 | 0.00052929 | 0.0 | 0.01 Modify | 0.0036325 | 0.0037773 | 0.0038905 | 0.2 | 0.06 Other | | 0.001357 | | | 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: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 12 Dangerous builds not checked write_data hybrid.data write_restart hybrid.restart clear using 1 OpenMP thread(s) per MPI task read_restart hybrid.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 hybrid lj/cut 2.5 python 2.5 pair_coeff * * python py_pot.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 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 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair lj/cut, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair python, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (3) neighbor class addition, 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) = 3.612 | 3.612 | 3.612 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 6.09991 on 4 procs for 250 steps with 4000 atoms Performance: 17705.179 tau/day, 40.984 timesteps/s 98.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2315 | 5.5179 | 6.0183 | 13.7 | 90.46 Neigh | 0.049134 | 0.051424 | 0.053837 | 0.8 | 0.84 Comm | 0.021671 | 0.52455 | 0.8132 | 44.5 | 8.60 Output | 0.00019336 | 0.00026017 | 0.00032115 | 0.0 | 0.00 Modify | 0.0036032 | 0.0036635 | 0.0038021 | 0.1 | 0.06 Other | | 0.002068 | | | 0.03 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: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 25 Dangerous builds = 25 clear using 1 OpenMP thread(s) per MPI task units lj atom_style atomic read_data hybrid.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 hybrid lj/cut 2.5 python 2.5 pair_coeff * * python py_pot.LJCutMelt lj NULL pair_coeff * 2 lj/cut 1.0 1.0 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 3 neighbor lists, perpetual/occasional/extra = 3 0 0 (1) pair lj/cut, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (2) pair python, perpetual, skip from (3) attributes: half, newton on pair build: skip stencil: none bin: none (3) neighbor class addition, 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) = 3.112 | 3.112 | 3.112 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 6.04476 on 4 procs for 250 steps with 4000 atoms Performance: 17866.705 tau/day, 41.358 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 | 5.2589 | 5.5841 | 5.9788 | 11.1 | 92.38 Neigh | 0.023942 | 0.024705 | 0.025509 | 0.4 | 0.41 Comm | 0.034946 | 0.43056 | 0.75671 | 40.0 | 7.12 Output | 0.00022149 | 0.00029725 | 0.0003593 | 0.0 | 0.00 Modify | 0.003613 | 0.0037647 | 0.003829 | 0.1 | 0.06 Other | | 0.001313 | | | 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: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart Total wall time: 0:00:18