LAMMPS (24 Dec 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 = 4.0419339 4.0419339 4.0419339 Created orthogonal box = (0.0000000 -51.130911 0.0000000) to (12.781717 51.130911 4.0419339) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1126869 5.1126869 4.0419339 Created 162 atoms create_atoms CPU = 0.000 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1126869 5.1126869 4.0419339 Created 162 atoms create_atoms CPU = 0.000 seconds 162 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 35 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 316 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.4183 0 -1060.4183 -2767.6137 15 0 -1061.4928 0 -1061.4928 -4946.957 Loop time of 0.0599128 on 1 procs for 15 steps with 316 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1060.41832145464 -1061.4919380773 -1061.49275962464 Force two-norm initial, final = 2.3935706 0.34030531 Force max component initial, final = 0.60224295 0.12229535 Final line search alpha, max atom move = 1.0000000 0.12229535 Iterations, force evaluations = 15 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059361 | 0.059361 | 0.059361 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003121 | 0.0003121 | 0.0003121 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002393 | | | 0.40 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084.00 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16848.0 ave 16848 max 16848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16848 Ave neighs/atom = 53.316456 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.425 | 4.425 | 4.425 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -1061.4928 0 -1061.4928 -4946.957 5283.1377 22 0 -1061.5719 0 -1061.5719 885.41554 5243.4366 Loop time of 0.0246321 on 1 procs for 7 steps with 316 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 = -1061.49275962464 -1061.57161204469 -1061.57193736002 Force two-norm initial, final = 28.387224 0.93248031 Force max component initial, final = 22.077199 0.83915229 Final line search alpha, max atom move = 0.00076835223 0.00064476453 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024114 | 0.024114 | 0.024114 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001097 | 0.0001097 | 0.0001097 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004082 | | | 1.66 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084.00 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16880.0 ave 16880 max 16880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16880 Ave neighs/atom = 53.417722 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 5 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.563 | 4.563 | 4.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1061.5719 0 -1061.5719 885.41554 Loop time of 1.8999e-06 on 1 procs for 0 steps with 316 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084.00 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16880.0 ave 16880 max 16880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16880 Ave neighs/atom = 53.417722 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) = 4.563 | 4.563 | 4.563 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 -1061.5719 -1061.5719 12.763164 102.26182 4.0173915 885.41554 885.41554 256.0379 2321.3301 78.878654 2.5989733 126.30929 Loop time of 2.20002e-06 on 1 procs for 0 steps with 316 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 316.000 ave 316 max 316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084.00 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8440.00 ave 8440 max 8440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16880.0 ave 16880 max 16880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16880 Ave neighs/atom = 53.417722 Neighbor list builds = 0 Dangerous builds = 0 316 -1061.57193736002 eV 2.59897331532429 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00