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 region half block -0.1 4.9 0 10 0 10 set region half type 2 2000 settings made for type 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 2.71748 on 4 procs for 250 steps with 4000 atoms Performance: 39742.745 tau/day, 91.997 timesteps/s 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4777 | 2.5639 | 2.6253 | 3.9 | 94.35 Neigh | 0.024626 | 0.025331 | 0.02598 | 0.3 | 0.93 Comm | 0.061933 | 0.12297 | 0.20987 | 18.0 | 4.53 Output | 0.00026131 | 0.00027591 | 0.00031352 | 0.0 | 0.01 Modify | 0.0036087 | 0.0036573 | 0.0037553 | 0.1 | 0.13 Other | | 0.001337 | | | 0.05 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: 21469.8 ave 22167 max 20546 min Histogram: 1 0 0 0 0 1 1 0 0 1 Total # of neighbors = 85879 Ave neighs/atom = 21.4698 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 2.75827 on 4 procs for 250 steps with 4000 atoms Performance: 39155.038 tau/day, 90.637 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 | 2.3631 | 2.5412 | 2.6672 | 7.2 | 92.13 Neigh | 0.050358 | 0.052316 | 0.053312 | 0.5 | 1.90 Comm | 0.032793 | 0.15893 | 0.33904 | 29.1 | 5.76 Output | 0.00018525 | 0.00020212 | 0.00024509 | 0.0 | 0.01 Modify | 0.0034482 | 0.0035321 | 0.0036578 | 0.1 | 0.13 Other | | 0.002039 | | | 0.07 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: 21802 ave 22700 max 21236 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 87208 Ave neighs/atom = 21.802 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 2.71936 on 4 procs for 250 steps with 4000 atoms Performance: 39715.257 tau/day, 91.933 timesteps/s 98.4% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3769 | 2.5432 | 2.6447 | 6.6 | 93.52 Neigh | 0.024088 | 0.025093 | 0.025748 | 0.4 | 0.92 Comm | 0.044614 | 0.14598 | 0.31339 | 27.5 | 5.37 Output | 0.00026488 | 0.00028872 | 0.00034189 | 0.0 | 0.01 Modify | 0.0034099 | 0.0035709 | 0.0036535 | 0.2 | 0.13 Other | | 0.001215 | | | 0.04 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: 21792 ave 22490 max 21457 min Histogram: 2 0 1 0 0 0 0 0 0 1 Total # of neighbors = 87168 Ave neighs/atom = 21.792 Neighbor list builds = 12 Dangerous builds not checked shell rm hybrid.data hybrid.restart Total wall time: 0:00:08