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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -39.6756 0) to (19.4352 39.6756 8.69171) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.18273 4.76064 5.79447 Created 612 atoms create_atoms CPU = 0.000320911 secs 612 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.18273 4.76064 5.79447 Created 612 atoms create_atoms CPU = 0.000206947 secs 612 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 ghost atom cutoff = 8 binsize = 4, bins = 5 20 3 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 1176 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.499 | 5.499 | 5.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4691.8377 0 -4691.8377 1893.13 53 0 -4741.3054 0 -4741.3054 -21385.844 Loop time of 0.370019 on 1 procs for 53 steps with 1176 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 = -4691.83773369 -4741.30120583 -4741.30543268 Force two-norm initial, final = 55.5011 0.203337 Force max component initial, final = 9.9209 0.025924 Final line search alpha, max atom move = 1 0.025924 Iterations, force evaluations = 53 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36441 | 0.36441 | 0.36441 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030677 | 0.0030677 | 0.0030677 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002538 | | | 0.69 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6332 ave 6332 max 6332 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: 229704 ave 229704 max 229704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229704 Ave neighs/atom = 195.327 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.499 | 5.499 | 5.499 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -4741.3054 0 -4741.3054 -21385.844 13404.428 58 0 -4741.7301 0 -4741.7301 -6258.2277 13330.306 Loop time of 0.029531 on 1 procs for 5 steps with 1176 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 = -4741.30543268 -4741.72867187 -4741.73012285 Force two-norm initial, final = 207.755 0.583244 Force max component initial, final = 162.9 0.117504 Final line search alpha, max atom move = 0.000109509 1.28678e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028511 | 0.028511 | 0.028511 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007808 | | | 2.64 Nlocal: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166 ave 6166 max 6166 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: 225552 ave 225552 max 225552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225552 Ave neighs/atom = 191.796 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 ghost atom cutoff = 8 binsize = 4, bins = 5 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.636 | 5.636 | 5.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4741.7301 0 -4741.7301 -6258.2277 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 atoms 209.7% 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177 ave 6177 max 6177 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: 226728 ave 226728 max 226728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226728 Ave neighs/atom = 192.796 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) = 5.636 | 5.636 | 5.636 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 -4741.7301 -4741.7301 19.36309 79.351153 8.6758539 -6258.2277 -6258.2277 -6.8105521 -18753.775 -14.097085 2.3401762 813.07158 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1176 atoms 209.7% 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: 1176 ave 1176 max 1176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6177 ave 6177 max 6177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113364 ave 113364 max 113364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226728 ave 226728 max 226728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226728 Ave neighs/atom = 192.796 Neighbor list builds = 0 Dangerous builds = 0 1176 -4741.7301228477 eV 2.34017620700724 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00