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 = 4.05 4.05 4.05 Created orthogonal box = (0 -72.9041 0) to (51.5481 72.9041 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00037 6.75001 5.72757 Created 1299 atoms create_atoms CPU = 0.000999928 secs 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00037 6.75001 5.72757 Created 1299 atoms create_atoms CPU = 0.000878096 secs 1299 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2568 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.146 | 6.146 | 6.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8590.9024 0 -8590.9024 -882.69835 61 0 -8612.5311 0 -8612.5311 -4417.7112 Loop time of 0.769649 on 1 procs for 61 steps with 2568 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 = -8590.90239059 -8612.52346294 -8612.5311185 Force two-norm initial, final = 15.7959 0.229812 Force max component initial, final = 3.73873 0.0293664 Final line search alpha, max atom move = 1 0.0293664 Iterations, force evaluations = 61 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72243 | 0.72243 | 0.72243 | 0.0 | 93.86 Neigh | 0.033053 | 0.033053 | 0.033053 | 0.0 | 4.29 Comm | 0.0081699 | 0.0081699 | 0.0081699 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005999 | | | 0.78 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12560 ave 12560 max 12560 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: 357832 ave 357832 max 357832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357832 Ave neighs/atom = 139.343 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.146 | 6.146 | 6.146 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -8612.5311 0 -8612.5311 -4417.7112 43049.262 65 0 -8612.7929 0 -8612.7929 -873.91635 42853.858 Loop time of 0.0402169 on 1 procs for 4 steps with 2568 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8612.5311185 -8612.79021596 -8612.79286993 Force two-norm initial, final = 154.632 0.251694 Force max component initial, final = 124.636 0.0295641 Final line search alpha, max atom move = 0.000122637 3.62564e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038549 | 0.038549 | 0.038549 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 3.12 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12544 ave 12544 max 12544 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: 357992 ave 357992 max 357992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357992 Ave neighs/atom = 139.405 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.284 | 6.284 | 6.284 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8612.7929 0 -8612.7929 -873.91635 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2568 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: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12552 ave 12552 max 12552 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: 358116 ave 358116 max 358116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358116 Ave neighs/atom = 139.453 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) = 6.284 | 6.284 | 6.284 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 -8612.7929 -8612.7929 51.38245 145.80827 5.7199596 -873.91635 -873.91635 0.94759985 -2623.0867 0.3900296 2.6806019 1373.7315 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2568 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 | | 1.192e-06 | | |100.00 Nlocal: 2568 ave 2568 max 2568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12552 ave 12552 max 12552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179058 ave 179058 max 179058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358116 ave 358116 max 358116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358116 Ave neighs/atom = 139.453 Neighbor list builds = 0 Dangerous builds = 0 2568 -8612.79287019846 eV 2.68060190850171 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00