LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -39.0643 0) to (22.5517 39.0643 6.33648) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93465 5.4822 6.33648 Created 458 atoms create_atoms CPU = 0.000407934 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93465 5.4822 6.33648 Created 458 atoms create_atoms CPU = 0.000236034 secs 458 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 22 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 899 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3559.7738 0 -3559.7738 -1368.9003 373 0 -3623.0038 0 -3623.0038 -66670.05 Loop time of 1.89961 on 1 procs for 373 steps with 899 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3559.77382167 -3623.00052771 -3623.00375475 Force two-norm initial, final = 25.6657 0.202193 Force max component initial, final = 11.3512 0.0715998 Final line search alpha, max atom move = 1 0.0715998 Iterations, force evaluations = 373 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8431 | 1.8431 | 1.8431 | 0.0 | 97.02 Neigh | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.99 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01504 | | | 0.79 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899 ave 4899 max 4899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120438 ave 120438 max 120438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120438 Ave neighs/atom = 133.969 Neighbor list builds = 6 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.989 | 4.989 | 4.989 Mbytes Step Temp E_pair E_mol TotEng Press Volume 373 0 -3623.0038 0 -3623.0038 -66670.05 11164.444 406 0 -3632.9512 0 -3632.9512 -13932.559 10733.307 Loop time of 0.114282 on 1 procs for 33 steps with 899 atoms 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3623.00375475 -3632.94832236 -3632.95122726 Force two-norm initial, final = 627.563 4.89805 Force max component initial, final = 540.495 2.65435 Final line search alpha, max atom move = 0.000347126 0.000921391 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10895 | 0.10895 | 0.10895 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001065 | 0.001065 | 0.001065 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004263 | | | 3.73 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4893 ave 4893 max 4893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120444 ave 120444 max 120444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120444 Ave neighs/atom = 133.976 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 6 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3632.9512 0 -3632.9512 -13932.559 Loop time of 1.90735e-06 on 1 procs for 0 steps with 899 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4987 ave 4987 max 4987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126034 ave 126034 max 126034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126034 Ave neighs/atom = 140.194 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.126 | 5.126 | 5.126 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3632.9512 -3632.9512 21.817564 78.128645 6.2967582 -13932.559 -13932.559 383.31997 -41890.2 -290.7967 2.2311226 2674.5862 Loop time of 9.53674e-07 on 1 procs for 0 steps with 899 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 899 ave 899 max 899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4987 ave 4987 max 4987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63017 ave 63017 max 63017 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 126034 ave 126034 max 126034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126034 Ave neighs/atom = 140.194 Neighbor list builds = 0 Dangerous builds = 0 899 -3632.95122725738 eV 2.23112256613731 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02