LAMMPS (24 Jan 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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 -62.2413 0) to (38.1129 62.2413 7.69997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.40762 4.44558 5.13331 Created 1182 atoms create_atoms CPU = 0.00105691 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.40762 4.44558 5.13331 Created 1182 atoms create_atoms CPU = 0.000845909 secs 1182 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 25 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 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 2360 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 7.327 | 7.327 | 7.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14403.442 0 -14403.442 121435.8 303 0 -15759.608 0 -15759.608 24620.579 Loop time of 11.7961 on 1 procs for 303 steps with 2360 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 = -14403.442339 -15759.5927746 -15759.6082325 Force two-norm initial, final = 835.245 0.778441 Force max component initial, final = 103.338 0.16968 Final line search alpha, max atom move = 0.317922 0.0539451 Iterations, force evaluations = 303 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.389 | 11.389 | 11.389 | 0.0 | 96.55 Neigh | 0.29268 | 0.29268 | 0.29268 | 0.0 | 2.48 Comm | 0.06987 | 0.06987 | 0.06987 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0442 | | | 0.37 Nlocal: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 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: 660322 ave 660322 max 660322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660322 Ave neighs/atom = 279.797 Neighbor list builds = 12 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step Temp E_pair E_mol TotEng Press Volume 303 0 -15759.608 0 -15759.608 24620.579 36531.69 314 0 -15765.867 0 -15765.867 13144.077 36667.794 Loop time of 0.290925 on 1 procs for 11 steps with 2360 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 = -15759.6082325 -15765.8586083 -15765.8665952 Force two-norm initial, final = 1033.23 4.76135 Force max component initial, final = 928.6 0.536984 Final line search alpha, max atom move = 3.54159e-05 1.90178e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28388 | 0.28388 | 0.28388 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015154 | 0.0015154 | 0.0015154 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005526 | | | 1.90 Nlocal: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12655 ave 12655 max 12655 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: 660630 ave 660630 max 660630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660630 Ave neighs/atom = 279.928 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 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) = 7.463 | 7.463 | 7.463 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15765.867 0 -15765.867 13144.077 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2360 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12701 ave 12701 max 12701 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: 656958 ave 656958 max 656958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656958 Ave neighs/atom = 278.372 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) = 7.463 | 7.463 | 7.463 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 -15765.867 -15765.867 38.507363 124.48255 7.649491 13144.077 13144.077 -16.374526 39425.297 23.309373 2.4975113 16034.506 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2360 atoms 93.2% 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: 2360 ave 2360 max 2360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12701 ave 12701 max 12701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 328479 ave 328479 max 328479 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 656958 ave 656958 max 656958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 656958 Ave neighs/atom = 278.372 Neighbor list builds = 0 Dangerous builds = 0 2360 -15765.8665952479 eV 2.49751132164235 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:12