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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -65.043295 0.0000000) to (45.990000 65.043295 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2455556 6.0221928 5.1100000 Created 1299 atoms create_atoms CPU = 0.002 seconds 1299 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2455556 6.0221928 5.1100000 Created 1299 atoms create_atoms CPU = 0.002 seconds 1299 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 ghost atom cutoff = 8 binsize = 4, bins = 12 33 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 2583 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9043.2751 0 -9043.2751 9976.7707 41 0 -9121.3985 0 -9121.3985 -678.47916 Loop time of 4.94003 on 1 procs for 41 steps with 2583 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9043.27508170089 -9121.39062141235 -9121.39853767254 Force two-norm initial, final = 80.989538 0.25717585 Force max component initial, final = 14.894495 0.046662763 Final line search alpha, max atom move = 1.0000000 0.046662763 Iterations, force evaluations = 41 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9158 | 4.9158 | 4.9158 | 0.0 | 99.51 Neigh | 0.013568 | 0.013568 | 0.013568 | 0.0 | 0.27 Comm | 0.0062774 | 0.0062774 | 0.0062774 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004366 | | | 0.09 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13975.0 ave 13975 max 13975 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: 454940.0 ave 454940 max 454940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 454940 Ave neighs/atom = 176.12853 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -9121.3985 0 -9121.3985 -678.47916 30571.507 42 0 -9121.403 0 -9121.403 -563.33922 30569.008 Loop time of 0.207484 on 1 procs for 1 steps with 2583 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 = -9121.39853767253 -9121.39853767253 -9121.40304401766 Force two-norm initial, final = 16.068835 1.1199279 Force max component initial, final = 12.474035 0.87930133 Final line search alpha, max atom move = 8.0166522e-05 7.0490529e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20654 | 0.20654 | 0.20654 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002491 | 0.0002491 | 0.0002491 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006915 | | | 0.33 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14010.0 ave 14010 max 14010 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: 455092.0 ave 455092 max 455092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455092 Ave neighs/atom = 176.18738 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 ghost atom cutoff = 8 binsize = 4, bins = 12 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 9.942 | 9.942 | 9.942 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9121.403 0 -9121.403 -563.33922 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2583 atoms 136.4% 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: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14010.0 ave 14010 max 14010 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: 455020.0 ave 455020 max 455020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455020 Ave neighs/atom = 176.15950 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) = 9.942 | 9.942 | 9.942 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 -9121.403 -9121.403 46.006183 130.08659 5.107785 -563.33922 -563.33922 46.101975 -1769.9188 33.799174 2.3697311 1297.6651 Loop time of 2.6999e-06 on 1 procs for 0 steps with 2583 atoms 185.2% 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 | | 2.7e-06 | | |100.00 Nlocal: 2583.00 ave 2583 max 2583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14010.0 ave 14010 max 14010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 227510.0 ave 227510 max 227510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 455020.0 ave 455020 max 455020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 455020 Ave neighs/atom = 176.15950 Neighbor list builds = 0 Dangerous builds = 0 2583 -9121.40304401766 eV 2.36973113610018 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05