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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -39.2736 0) to (19.635 39.2736 3.64613) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.73948 4.73948 3.64613 Created 234 atoms create_atoms CPU = 0.000370979 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.73948 4.73948 3.64613 Created 234 atoms create_atoms CPU = 0.000165939 secs 234 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 19 1 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 460 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.898 | 4.898 | 4.898 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1743.7352 0 -1743.7352 17503.134 73 0 -1779.7308 0 -1779.7308 -4257.7086 Loop time of 0.40104 on 1 procs for 73 steps with 460 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 = -1743.73520844 -1779.72940133 -1779.73083016 Force two-norm initial, final = 54.1062 0.162067 Force max component initial, final = 16.1823 0.0332459 Final line search alpha, max atom move = 1 0.0332459 Iterations, force evaluations = 73 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39262 | 0.39262 | 0.39262 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059266 | 0.0059266 | 0.0059266 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002498 | | | 0.62 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5403 ave 5403 max 5403 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: 102172 ave 102172 max 102172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102172 Ave neighs/atom = 222.113 Neighbor list builds = 0 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.898 | 4.898 | 4.898 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -1779.7308 0 -1779.7308 -4257.7086 5623.3233 79 0 -1779.7928 0 -1779.7928 -342.64714 5609.9126 Loop time of 0.028795 on 1 procs for 6 steps with 460 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 = -1779.73083016 -1779.79242147 -1779.79281248 Force two-norm initial, final = 31.2906 0.278194 Force max component initial, final = 30.5053 0.0503848 Final line search alpha, max atom move = 0.000286206 1.44204e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02727 | 0.02727 | 0.02727 | 0.0 | 94.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001143 | | | 3.97 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5348 ave 5348 max 5348 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: 101940 ave 101940 max 101940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101940 Ave neighs/atom = 221.609 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1779.7928 0 -1779.7928 -342.64714 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358 ave 5358 max 5358 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: 101936 ave 101936 max 101936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101936 Ave neighs/atom = 221.6 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) = 5.036 | 5.036 | 5.036 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 -1779.7928 -1779.7928 19.54598 78.547233 3.6539934 -342.64714 -342.64714 10.874413 -1031.7166 -7.0992427 2.3113762 295.07473 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 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: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358 ave 5358 max 5358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50968 ave 50968 max 50968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101936 ave 101936 max 101936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101936 Ave neighs/atom = 221.6 Neighbor list builds = 0 Dangerous builds = 0 460 -1779.79281248059 eV 2.31137619237294 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00