LAMMPS (4 May 2017) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) 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 1 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 lj-melt-potential.py 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) = 4.044 | 4.044 | 4.044 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 33.3499 on 2 procs for 250 steps with 4000 atoms Performance: 3238.386 tau/day, 7.496 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.739 | 32.45 | 33.16 | 12.5 | 97.30 Neigh | 0.12882 | 0.1292 | 0.12959 | 0.1 | 0.39 Comm | 0.04094 | 0.75173 | 1.4625 | 82.0 | 2.25 Output | 0.000352 | 0.0004115 | 0.000471 | 0.0 | 0.00 Modify | 0.014923 | 0.01509 | 0.015257 | 0.1 | 0.05 Other | | 0.003902 | | | 0.01 Nlocal: 2000 ave 2006 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3942 ave 3967 max 3917 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 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 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) 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 1 by 2 MPI processor grid 4000 atoms pair_style hybrid lj/cut 2.5 python 2.5 pair_coeff * * python lj-melt-potential.py 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) = 3.747 | 3.747 | 3.747 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 33.4436 on 2 procs for 250 steps with 4000 atoms Performance: 3229.315 tau/day, 7.475 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.79 | 32.446 | 33.101 | 11.5 | 97.02 Neigh | 0.26891 | 0.26902 | 0.26912 | 0.0 | 0.80 Comm | 0.051997 | 0.70764 | 1.3633 | 77.9 | 2.12 Output | 0.000332 | 0.000396 | 0.00046 | 0.0 | 0.00 Modify | 0.01539 | 0.015553 | 0.015717 | 0.1 | 0.05 Other | | 0.005483 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3912 ave 3920 max 3904 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 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 OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) 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 1 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 lj-melt-potential.py 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) = 3.247 | 3.247 | 3.247 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 33.0043 on 2 procs for 250 steps with 4000 atoms Performance: 3272.302 tau/day, 7.575 timesteps/s 31.8% CPU use with 2 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.676 | 32.248 | 32.819 | 10.1 | 97.71 Neigh | 0.12725 | 0.12751 | 0.12778 | 0.1 | 0.39 Comm | 0.038764 | 0.60973 | 1.1807 | 73.1 | 1.85 Output | 0.000359 | 0.000424 | 0.000489 | 0.0 | 0.00 Modify | 0.015441 | 0.01555 | 0.01566 | 0.1 | 0.05 Other | | 0.003519 | | | 0.01 Nlocal: 2000 ave 2004 max 1996 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3923.5 ave 3927 max 3920 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 0 ave 0 max 0 min Histogram: 2 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: 0:01:42