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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -66.629862 0.0000000) to (33.313124 66.629862 3.6133156) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0949484 5.0949484 3.6133156 Created 682 atoms create_atoms CPU = 0.001 seconds 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0949484 5.0949484 3.6133156 Created 682 atoms create_atoms CPU = 0.020 seconds 682 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 40 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.090 | 5.090 | 5.090 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4742.7966 0 -4742.7966 11887.527 89 0 -4792.7127 0 -4792.7127 -1545.0482 Loop time of 3.73952 on 1 procs for 89 steps with 1356 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4742.79659231186 -4792.70838195194 -4792.71270134989 Force two-norm initial, final = 44.415135 0.19252588 Force max component initial, final = 12.392470 0.040192472 Final line search alpha, max atom move = 1.0000000 0.040192472 Iterations, force evaluations = 89 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7186 | 3.7186 | 3.7186 | 0.0 | 99.44 Neigh | 0.0049715 | 0.0049715 | 0.0049715 | 0.0 | 0.13 Comm | 0.010381 | 0.010381 | 0.010381 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005585 | | | 0.15 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9139.00 ave 9139 max 9139 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: 172512.0 ave 172512 max 172512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172512 Ave neighs/atom = 127.22124 Neighbor list builds = 1 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.090 | 5.090 | 5.090 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -4792.7127 0 -4792.7127 -1545.0482 16040.584 91 0 -4792.7207 0 -4792.7207 -137.59292 16024.582 Loop time of 0.125696 on 1 procs for 2 steps with 1356 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 = -4792.71270134989 -4792.72068377327 -4792.72071137303 Force two-norm initial, final = 22.935278 0.23561680 Force max component initial, final = 17.360052 0.12145457 Final line search alpha, max atom move = 0.0021066406 0.00025586113 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12461 | 0.12461 | 0.12461 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002593 | 0.0002593 | 0.0002593 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008283 | | | 0.66 Nlocal: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9164.00 ave 9164 max 9164 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: 173044.0 ave 173044 max 173044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173044 Ave neighs/atom = 127.61357 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.227 | 5.227 | 5.227 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4792.7207 0 -4792.7207 -137.59292 Loop time of 2.19978e-06 on 1 procs for 0 steps with 1356 atoms 181.8% 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: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9164.00 ave 9164 max 9164 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: 173336.0 ave 173336 max 173336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173336 Ave neighs/atom = 127.82891 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) = 5.227 | 5.227 | 5.227 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 -4792.7207 -4792.7207 33.297289 133.25972 3.6114277 -137.59292 -137.59292 5.285343 -430.20107 12.136977 2.3094326 156.06219 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1356 atoms 227.3% 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: 1356.00 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9164.00 ave 9164 max 9164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86668.0 ave 86668 max 86668 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 173336.0 ave 173336 max 173336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 173336 Ave neighs/atom = 127.82891 Neighbor list builds = 0 Dangerous builds = 0 1356 -4792.72071137303 eV 2.3094326217568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04