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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -33.1202 0) to (3.31169 33.1202 3.31169) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.31169 3.31169 3.31169 Created 42 atoms create_atoms CPU = 4.91142e-05 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.31169 3.31169 3.31169 Created 42 atoms create_atoms CPU = 1.40667e-05 secs 42 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 1 18 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 82 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 1 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -200.94331 0 -200.94331 665707.27 45 0 -315.31239 0 -315.31239 156906.44 Loop time of 0.038882 on 1 procs for 45 steps with 82 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -200.94330945 -315.312161167 -315.312388888 Force two-norm initial, final = 136.32 0.105797 Force max component initial, final = 39.5903 0.029045 Final line search alpha, max atom move = 1 0.029045 Iterations, force evaluations = 45 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036938 | 0.036938 | 0.036938 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015228 | 0.0015228 | 0.0015228 | 0.0 | 3.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004215 | | | 1.08 Nlocal: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 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: 16760 ave 16760 max 16760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16760 Ave neighs/atom = 204.39 Neighbor list builds = 0 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -315.31239 0 -315.31239 156906.44 726.47644 367 0 -329.02717 0 -329.02717 -30817.994 966.03027 Loop time of 0.169309 on 1 procs for 322 steps with 82 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -315.312388888 -329.027045068 -329.027167394 Force two-norm initial, final = 74.2741 0.393048 Force max component initial, final = 52.5196 0.269252 Final line search alpha, max atom move = 0.00335579 0.000903555 Iterations, force evaluations = 322 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14486 | 0.14486 | 0.14486 | 0.0 | 85.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064757 | 0.0064757 | 0.0064757 | 0.0 | 3.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01798 | | | 10.62 Nlocal: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 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: 16264 ave 16264 max 16264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16264 Ave neighs/atom = 198.341 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 2 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -329.02717 0 -329.02717 -30817.994 Loop time of 9.53674e-07 on 1 procs for 0 steps with 82 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: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 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: 12424 ave 12424 max 12424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12424 Ave neighs/atom = 151.512 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) = 4.552 | 4.552 | 4.552 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 -329.02717 -329.02717 3.8183557 66.240377 3.8193684 -30817.994 -30817.994 147.58577 -92086.552 -515.01691 2.3560461 48.022316 Loop time of 1.19209e-06 on 1 procs for 0 steps with 82 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: 82 ave 82 max 82 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2213 ave 2213 max 2213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6212 ave 6212 max 6212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12424 ave 12424 max 12424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12424 Ave neighs/atom = 151.512 Neighbor list builds = 0 Dangerous builds = 0 82 -329.027167393918 eV 2.35604609992503 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00