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 -38.0225 0) to (8.96113 38.0225 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97409 6.33648 5.17371 Created 151 atoms create_atoms CPU = 0.000249863 secs 151 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97409 6.33648 5.17371 Created 151 atoms create_atoms CPU = 0.000140905 secs 151 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 = 3 21 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 15 atoms, new total = 287 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 = 3 21 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) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1141.2656 0 -1141.2656 581.74526 294 0 -1153.1551 0 -1153.1551 -40995.456 Loop time of 0.624544 on 1 procs for 294 steps with 287 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1141.26561995 -1153.15409262 -1153.15509072 Force two-norm initial, final = 6.75679 0.112843 Force max component initial, final = 1.68728 0.0163334 Final line search alpha, max atom move = 1 0.0163334 Iterations, force evaluations = 294 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59982 | 0.59982 | 0.59982 | 0.0 | 96.04 Neigh | 0.0073256 | 0.0073256 | 0.0073256 | 0.0 | 1.17 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 1.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005579 | | | 0.89 Nlocal: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3058 ave 3058 max 3058 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: 39004 ave 39004 max 39004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39004 Ave neighs/atom = 135.902 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 : 294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.459 | 4.459 | 4.459 Mbytes Step Temp E_pair E_mol TotEng Press Volume 294 0 -1153.1551 0 -1153.1551 -40995.456 3525.6231 467 0 -1161.2164 0 -1161.2164 -16632.943 3448.6333 Loop time of 0.178536 on 1 procs for 173 steps with 287 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1153.15509072 -1161.21575877 -1161.21643989 Force two-norm initial, final = 201.914 2.47418 Force max component initial, final = 201.597 1.51361 Final line search alpha, max atom move = 0.00121868 0.0018446 Iterations, force evaluations = 173 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16596 | 0.16596 | 0.16596 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030589 | 0.0030589 | 0.0030589 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009518 | | | 5.33 Nlocal: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092 ave 3092 max 3092 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: 38794 ave 38794 max 38794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38794 Ave neighs/atom = 135.171 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 = 3 21 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1161.2164 0 -1161.2164 -16632.943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 287 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: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3256 ave 3256 max 3256 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: 41048 ave 41048 max 41048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41048 Ave neighs/atom = 143.024 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) = 4.598 | 4.598 | 4.598 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 -1161.2164 -1161.2164 8.2908481 76.045034 5.4698725 -16632.943 -16632.943 -638.17823 -48517.201 -743.44888 2.4136298 664.38615 Loop time of 9.53674e-07 on 1 procs for 0 steps with 287 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: 287 ave 287 max 287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3256 ave 3256 max 3256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20524 ave 20524 max 20524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41048 ave 41048 max 41048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41048 Ave neighs/atom = 143.024 Neighbor list builds = 0 Dangerous builds = 0 287 -1161.21643989292 eV 2.41362976138536 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00