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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -63.3684 0) to (25.8685 63.3684 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1204 atoms create_atoms CPU = 0.000427008 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20845 5.49161 5.97408 Created 1204 atoms create_atoms CPU = 0.000324965 secs 1204 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 34 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2382 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 34 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.091 | 6.091 | 6.091 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9458.3958 0 -9458.3958 1222.697 748 0 -9626.1235 0 -9626.1235 -59491.869 Loop time of 11.4913 on 1 procs for 748 steps with 2382 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 = -9458.39580196 -9626.1139428 -9626.12350231 Force two-norm initial, final = 42.1871 0.278769 Force max component initial, final = 6.32046 0.0654982 Final line search alpha, max atom move = 0.770856 0.0504897 Iterations, force evaluations = 748 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.214 | 11.214 | 11.214 | 0.0 | 97.58 Neigh | 0.12362 | 0.12362 | 0.12362 | 0.0 | 1.08 Comm | 0.081861 | 0.081861 | 0.081861 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07214 | | | 0.63 Nlocal: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9062 ave 9062 max 9062 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: 355564 ave 355564 max 355564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 355564 Ave neighs/atom = 149.271 Neighbor list builds = 13 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 : 748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.091 | 6.091 | 6.091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 748 0 -9626.1235 0 -9626.1235 -59491.869 29379.024 801 0 -9669.9097 0 -9669.9097 -20223.188 28571.349 Loop time of 0.449619 on 1 procs for 53 steps with 2382 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9626.12350231 -9669.90630842 -9669.90974172 Force two-norm initial, final = 1806.17 4.87046 Force max component initial, final = 1805.93 1.3996 Final line search alpha, max atom move = 7.4966e-05 0.000104922 Iterations, force evaluations = 53 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42282 | 0.42282 | 0.42282 | 0.0 | 94.04 Neigh | 0.010656 | 0.010656 | 0.010656 | 0.0 | 2.37 Comm | 0.0030711 | 0.0030711 | 0.0030711 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01307 | | | 2.91 Nlocal: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9087 ave 9087 max 9087 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: 371160 ave 371160 max 371160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 371160 Ave neighs/atom = 155.819 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 34 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.227 | 6.227 | 6.227 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9669.9097 0 -9669.9097 -20223.188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2382 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: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9063 ave 9063 max 9063 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: 372392 ave 372392 max 372392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372392 Ave neighs/atom = 156.336 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) = 6.227 | 6.227 | 6.227 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 -9669.9097 -9669.9097 24.629884 126.73679 9.1530464 -20223.188 -20223.188 74.726254 -60694.736 -49.555053 2.3054072 5958.7257 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2382 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: 2382 ave 2382 max 2382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9063 ave 9063 max 9063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 186196 ave 186196 max 186196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 372392 ave 372392 max 372392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 372392 Ave neighs/atom = 156.336 Neighbor list builds = 0 Dangerous builds = 0 2382 -9669.90974172324 eV 2.30540718304236 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12