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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -63.388573 0.0000000) to (44.820000 63.388573 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1298 atoms create_atoms CPU = 0.002 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0866666 5.8689862 4.9800000 Created 1298 atoms create_atoms CPU = 0.002 seconds 1298 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 ghost atom cutoff = 6 binsize = 3, bins = 15 43 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 ghost atom cutoff = 6 binsize = 3, bins = 15 43 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.708 | 5.708 | 5.708 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11377.572 0 -11377.572 11739.102 75 0 -11457.832 0 -11457.832 -151.32804 Loop time of 5.54805 on 1 procs for 75 steps with 2582 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 = -11377.5719261161 -11457.8214625421 -11457.8323645596 Force two-norm initial, final = 92.004129 0.37805049 Force max component initial, final = 19.310319 0.062239159 Final line search alpha, max atom move = 1.0000000 0.062239159 Iterations, force evaluations = 75 133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5188 | 5.5188 | 5.5188 | 0.0 | 99.47 Neigh | 0.011975 | 0.011975 | 0.011975 | 0.0 | 0.22 Comm | 0.009608 | 0.009608 | 0.009608 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007707 | | | 0.14 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9934.00 ave 9934 max 9934 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: 200928.0 ave 200928 max 200928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200928 Ave neighs/atom = 77.818745 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.709 | 5.709 | 5.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -11457.832 0 -11457.832 -151.32804 28297.115 76 0 -11457.833 0 -11457.833 -285.7857 28299.151 Loop time of 0.13632 on 1 procs for 1 steps with 2582 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 = -11457.8323645596 -11457.8323645596 -11457.8328641383 Force two-norm initial, final = 6.7705908 1.5999882 Force max component initial, final = 6.1307519 1.3849184 Final line search alpha, max atom move = 0.00016311213 0.00022589698 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13558 | 0.13558 | 0.13558 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001829 | 0.0001829 | 0.0001829 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005617 | | | 0.41 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9920.00 ave 9920 max 9920 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: 200932.0 ave 200932 max 200932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200932 Ave neighs/atom = 77.820294 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 ghost atom cutoff = 6 binsize = 3, bins = 15 43 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 5.846 | 5.846 | 5.846 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11457.833 0 -11457.833 -285.7857 Loop time of 2.0999e-06 on 1 procs for 0 steps with 2582 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9920.00 ave 9920 max 9920 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: 200928.0 ave 200928 max 200928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200928 Ave neighs/atom = 77.818745 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) = 5.846 | 5.846 | 5.846 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 -11457.833 -11457.833 44.817202 126.77715 4.9806691 -285.7857 -285.7857 -78.403241 -738.97064 -39.983213 2.3479548 1265.5415 Loop time of 2.60002e-06 on 1 procs for 0 steps with 2582 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 2582.00 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9920.00 ave 9920 max 9920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 100464.0 ave 100464 max 100464 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 200928.0 ave 200928 max 200928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 200928 Ave neighs/atom = 77.818745 Neighbor list builds = 0 Dangerous builds = 0 2582 -11457.8328641383 eV 2.34795484007994 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06