LAMMPS (24 Jan 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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -31.8999 0) to (22.5544 31.8999 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.98019 5.00342 4.46644 Created 206 atoms create_atoms CPU = 0.000403881 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.98019 5.00342 4.46644 Created 206 atoms create_atoms CPU = 0.000204086 secs 206 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 16 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 410 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2224.1304 0 -2224.1304 201517.43 160 0 -2611.9031 0 -2611.9031 30573.006 Loop time of 0.595715 on 1 procs for 160 steps with 410 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 = -2224.13038276 -2611.90079428 -2611.90309905 Force two-norm initial, final = 453.415 0.253431 Force max component initial, final = 136.179 0.0307318 Final line search alpha, max atom move = 1 0.0307318 Iterations, force evaluations = 160 291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5667 | 0.5667 | 0.5667 | 0.0 | 95.13 Neigh | 0.013812 | 0.013812 | 0.013812 | 0.0 | 2.32 Comm | 0.010324 | 0.010324 | 0.010324 | 0.0 | 1.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004883 | | | 0.82 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 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: 62228 ave 62228 max 62228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62228 Ave neighs/atom = 151.776 Neighbor list builds = 5 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 160 0 -2611.9031 0 -2611.9031 30573.006 6427.0767 185 0 -2618.5642 0 -2618.5642 -14926.16 6520.5692 Loop time of 0.0610559 on 1 procs for 25 steps with 410 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 = -2611.90309905 -2618.5631012 -2618.56423607 Force two-norm initial, final = 545.309 7.53253 Force max component initial, final = 542.084 5.47435 Final line search alpha, max atom move = 0.00159306 0.00872099 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056882 | 0.056882 | 0.056882 | 0.0 | 93.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003236 | | | 5.30 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4175 ave 4175 max 4175 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: 62060 ave 62060 max 62060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62060 Ave neighs/atom = 151.366 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.604 | 4.604 | 4.604 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2618.5642 0 -2618.5642 -14926.16 Loop time of 9.53674e-07 on 1 procs for 0 steps with 410 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: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4220 ave 4220 max 4220 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: 62524 ave 62524 max 62524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62524 Ave neighs/atom = 152.498 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) = 4.604 | 4.604 | 4.604 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 -2618.5642 -2618.5642 22.349864 63.799879 4.5728902 -14926.16 -14926.16 1332.9084 -47271.234 1159.8457 2.6270788 3046.5059 Loop time of 2.14577e-06 on 1 procs for 0 steps with 410 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 410 ave 410 max 410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4220 ave 4220 max 4220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31262 ave 31262 max 31262 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62524 ave 62524 max 62524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62524 Ave neighs/atom = 152.498 Neighbor list builds = 0 Dangerous builds = 0 410 -2618.5642360705 eV 2.62707875764245 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00