LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -56.848 0) to (28.4222 56.848 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12531 5.12531 3.63909 Created 489 atoms create_atoms CPU = 0.000485897 secs 489 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12531 5.12531 3.63909 Created 489 atoms create_atoms CPU = 0.000353098 secs 489 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 972 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.845 | 5.845 | 5.845 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3164.2875 0 -3164.2875 5976.0297 71 0 -3184.0469 0 -3184.0469 -1421.2371 Loop time of 1.05431 on 1 procs for 71 steps with 972 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 = -3164.28754913 -3184.04439893 -3184.0469226 Force two-norm initial, final = 16.9943 0.130317 Force max component initial, final = 4.64301 0.0104043 Final line search alpha, max atom move = 1 0.0104043 Iterations, force evaluations = 71 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0424 | 1.0424 | 1.0424 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086713 | 0.0086713 | 0.0086713 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003237 | | | 0.31 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11365 ave 11365 max 11365 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: 308604 ave 308604 max 308604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308604 Ave neighs/atom = 317.494 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.847 | 5.847 | 5.847 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -3184.0469 0 -3184.0469 -1421.2371 11759.669 74 0 -3184.066 0 -3184.066 291.64909 11745.935 Loop time of 0.0474041 on 1 procs for 3 steps with 972 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 = -3184.0469226 -3184.06550903 -3184.06601741 Force two-norm initial, final = 18.7753 2.29269 Force max component initial, final = 18.6235 2.28305 Final line search alpha, max atom move = 0.000249984 0.000570725 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046218 | 0.046218 | 0.046218 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008576 | | | 1.81 Nlocal: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11351 ave 11351 max 11351 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: 309540 ave 309540 max 309540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309540 Ave neighs/atom = 318.457 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.984 | 5.984 | 5.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3184.066 0 -3184.066 291.64909 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 atoms 314.6% 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11351 ave 11351 max 11351 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: 309526 ave 309526 max 309526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309526 Ave neighs/atom = 318.442 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) = 5.984 | 5.984 | 5.984 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 -3184.066 -3184.066 28.446488 113.696 3.6317315 291.64909 291.64909 311.68002 585.43247 -22.16523 2.2872665 161.05347 Loop time of 9.53674e-07 on 1 procs for 0 steps with 972 atoms 314.6% 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: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11351 ave 11351 max 11351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154763 ave 154763 max 154763 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309526 ave 309526 max 309526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309526 Ave neighs/atom = 318.442 Neighbor list builds = 0 Dangerous builds = 0 972 -3184.06601741041 eV 2.28726649215317 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01