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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 -47.1649 0) to (27.2286 47.1649 6.30219) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.83469 5.61443 6.30219 Created 676 atoms create_atoms CPU = 0.000437021 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.83469 5.61443 6.30219 Created 676 atoms create_atoms CPU = 0.000313997 secs 676 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 20 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1328 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 20 2 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) = 6.322 | 6.322 | 6.322 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4482.5965 0 -4482.5965 -861.36931 63 0 -4503.7606 0 -4503.7606 -12513.066 Loop time of 1.13504 on 1 procs for 63 steps with 1328 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4482.59646146 -4503.75687988 -4503.76055362 Force two-norm initial, final = 28.7258 0.167733 Force max component initial, final = 5.61425 0.00928271 Final line search alpha, max atom move = 1 0.00928271 Iterations, force evaluations = 63 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1164 | 1.1164 | 1.1164 | 0.0 | 98.36 Neigh | 0.0074909 | 0.0074909 | 0.0074909 | 0.0 | 0.66 Comm | 0.0071647 | 0.0071647 | 0.0071647 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003953 | | | 0.35 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9646 ave 9646 max 9646 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: 419840 ave 419840 max 419840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419840 Ave neighs/atom = 316.145 Neighbor list builds = 1 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.322 | 6.322 | 6.322 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4503.7606 0 -4503.7606 -12513.066 16186.928 68 0 -4504.0051 0 -4504.0051 -5193.2346 16102.478 Loop time of 0.0622489 on 1 procs for 5 steps with 1328 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4503.76055362 -4504.00404165 -4504.00513735 Force two-norm initial, final = 122.17 0.234128 Force max component initial, final = 102.1 0.0194156 Final line search alpha, max atom move = 0.000139976 2.71772e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060817 | 0.060817 | 0.060817 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001039 | | | 1.67 Nlocal: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9605 ave 9605 max 9605 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: 420520 ave 420520 max 420520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420520 Ave neighs/atom = 316.657 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 20 2 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) = 6.46 | 6.46 | 6.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4504.0051 0 -4504.0051 -5193.2346 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9621 ave 9621 max 9621 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: 420872 ave 420872 max 420872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420872 Ave neighs/atom = 316.922 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) = 6.46 | 6.46 | 6.46 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 -4504.0051 -4504.0051 27.121715 94.329752 6.294002 -5193.2346 -5193.2346 -0.42879739 -15577.632 -1.6428953 2.3049267 830.45122 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1328 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: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9621 ave 9621 max 9621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 210436 ave 210436 max 210436 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420872 ave 420872 max 420872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420872 Ave neighs/atom = 316.922 Neighbor list builds = 0 Dangerous builds = 0 1328 -4504.00513734697 eV 2.30492674527124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01