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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -36.4875 0) to (25.7985 36.4875 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7775 4.9547 4.05384 Created 326 atoms create_atoms CPU = 0.000242949 secs 326 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7775 4.9547 4.05384 Created 326 atoms create_atoms CPU = 0.000126123 secs 326 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 10 26 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 644 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 10 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2686.6482 0 -2686.6482 19203.015 120 0 -2760.428 0 -2760.428 3136.7692 Loop time of 0.132217 on 1 procs for 120 steps with 644 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2686.64817513 -2760.42544889 -2760.4280083 Force two-norm initial, final = 80.9143 0.213387 Force max component initial, final = 15.3157 0.0557358 Final line search alpha, max atom move = 1 0.0557358 Iterations, force evaluations = 120 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12176 | 0.12176 | 0.12176 | 0.0 | 92.09 Neigh | 0.0032971 | 0.0032971 | 0.0032971 | 0.0 | 2.49 Comm | 0.0042846 | 0.0042846 | 0.0042846 | 0.0 | 3.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002877 | | | 2.18 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 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: 38920 ave 38920 max 38920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38920 Ave neighs/atom = 60.4348 Neighbor list builds = 3 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.497 | 4.497 | 4.497 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -2760.428 0 -2760.428 3136.7692 7631.9401 123 0 -2760.4438 0 -2760.4438 1378.93 7639.4423 Loop time of 0.00496292 on 1 procs for 3 steps with 644 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2760.4280083 -2760.44381252 -2760.44381993 Force two-norm initial, final = 20.5521 0.265537 Force max component initial, final = 20.5492 0.102687 Final line search alpha, max atom move = 0.00295467 0.000303406 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0044019 | 0.0044019 | 0.0044019 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 2.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004334 | | | 8.73 Nlocal: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3656 ave 3656 max 3656 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: 38472 ave 38472 max 38472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38472 Ave neighs/atom = 59.7391 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 10 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.635 | 4.635 | 4.635 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2760.4438 0 -2760.4438 1378.93 Loop time of 9.53674e-07 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3656 ave 3656 max 3656 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: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 59.559 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) = 4.635 | 4.635 | 4.635 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 -2760.4438 -2760.4438 25.838614 72.974909 4.0515284 1378.93 1378.93 -21.569414 4174.3872 -16.027799 2.2936491 474.71628 Loop time of 9.53674e-07 on 1 procs for 0 steps with 644 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: 644 ave 644 max 644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3656 ave 3656 max 3656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19178 ave 19178 max 19178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38356 ave 38356 max 38356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38356 Ave neighs/atom = 59.559 Neighbor list builds = 0 Dangerous builds = 0 644 -2760.44381993162 eV 2.29364909792088 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00