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 = 3.615 3.615 3.615 Created orthogonal box = (0 -62.1985 0) to (31.0974 62.1985 3.615) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04282 5.04282 3.615 Created 594 atoms create_atoms CPU = 0.00031805 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04282 5.04282 3.615 Created 594 atoms create_atoms CPU = 0.000208855 secs 594 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 8 30 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4130.8211 0 -4130.8211 11159.281 51 0 -4167.1268 0 -4167.1268 -432.17051 Loop time of 0.482746 on 1 procs for 51 steps with 1180 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 = -4130.82114264 -4167.1236379 -4167.1268338 Force two-norm initial, final = 34.4674 0.185931 Force max component initial, final = 9.88809 0.0468988 Final line search alpha, max atom move = 1 0.0468988 Iterations, force evaluations = 51 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46361 | 0.46361 | 0.46361 | 0.0 | 96.04 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 2.31 Comm | 0.0053465 | 0.0053465 | 0.0053465 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002621 | | | 0.54 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10203 ave 10203 max 10203 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: 237472 ave 237472 max 237472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237472 Ave neighs/atom = 201.247 Neighbor list builds = 2 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -4167.1268 0 -4167.1268 -432.17051 13984.356 52 0 -4167.1305 0 -4167.1305 399.97241 13975.91 Loop time of 0.0140781 on 1 procs for 1 steps with 1180 atoms 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4167.1268338 -4167.1268338 -4167.13046099 Force two-norm initial, final = 11.3235 6.94457 Force max component initial, final = 11.3064 6.93352 Final line search alpha, max atom move = 8.84452e-05 0.000613236 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01356 | 0.01356 | 0.01356 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 1.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003686 | | | 2.62 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10203 ave 10203 max 10203 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: 237476 ave 237476 max 237476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237476 Ave neighs/atom = 201.251 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 5.619 | 5.619 | 5.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4167.1305 0 -4167.1305 399.97241 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1180 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 | | 2.146e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10203 ave 10203 max 10203 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: 237492 ave 237492 max 237492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237492 Ave neighs/atom = 201.264 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) = 5.619 | 5.619 | 5.619 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 -4167.1305 -4167.1305 31.0776 124.39691 3.6151227 399.97241 399.97241 39.455701 365.5876 794.87393 2.304008 303.86748 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1180 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 | | 2.146e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10203 ave 10203 max 10203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118746 ave 118746 max 118746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 237492 ave 237492 max 237492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237492 Ave neighs/atom = 201.264 Neighbor list builds = 0 Dangerous builds = 0 1180 -4167.13046099032 eV 2.30400802879737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00