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 = 3.1674131 3.1674131 3.1674131 Created orthogonal box = (0.0000000 -31.677299 0.0000000) to (15.837066 31.677299 3.1674131) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4343784 4.4343784 3.1674131 Created 101 atoms create_atoms CPU = 0.000 seconds 101 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4343784 4.4343784 3.1674131 Created 101 atoms create_atoms CPU = 0.000 seconds 101 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 5 17 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 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 198 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1323.1902 0 -1323.1902 6602.8329 31 0 -1339.6293 0 -1339.6293 -14112.726 Loop time of 1.48489 on 1 procs for 31 steps with 198 atoms 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1323.19018657377 -1339.62829434943 -1339.62928032274 Force two-norm initial, final = 28.373811 0.11879476 Force max component initial, final = 9.8023591 0.043414050 Final line search alpha, max atom move = 1.0000000 0.043414050 Iterations, force evaluations = 31 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4822 | 1.4822 | 1.4822 | 0.0 | 99.82 Neigh | 0.0007783 | 0.0007783 | 0.0007783 | 0.0 | 0.05 Comm | 0.0012945 | 0.0012945 | 0.0012945 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000607 | | | 0.04 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2762.00 ave 2762 max 2762 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: 26404.0 ave 26404 max 26404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26404 Ave neighs/atom = 133.35354 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -1339.6293 0 -1339.6293 -14112.726 3178.0269 34 0 -1339.6776 0 -1339.6776 -4111.7221 3164.7105 Loop time of 0.126275 on 1 procs for 3 steps with 198 atoms 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1339.62928032274 -1339.67704979925 -1339.67757682643 Force two-norm initial, final = 32.385925 0.15581369 Force max component initial, final = 24.342064 0.038204149 Final line search alpha, max atom move = 0.00039837733 1.5219667e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12593 | 0.12593 | 0.12593 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.48e-05 | 8.48e-05 | 8.48e-05 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000263 | | | 0.21 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766.00 ave 2766 max 2766 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: 26390.0 ave 26390 max 26390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26390 Ave neighs/atom = 133.28283 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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 5 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 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) = 4.544 | 4.544 | 4.544 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1339.6776 0 -1339.6776 -4111.7221 Loop time of 2.0999e-06 on 1 procs for 0 steps with 198 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: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766.00 ave 2766 max 2766 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: 26436.0 ave 26436 max 26436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26436 Ave neighs/atom = 133.51515 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) = 4.544 | 4.544 | 4.544 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 -1339.6776 -1339.6776 15.805919 63.354597 3.1603567 -4111.7221 -4111.7221 -19.303317 -12328.191 12.328438 2.4684388 96.752071 Loop time of 2.00002e-06 on 1 procs for 0 steps with 198 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 198.000 ave 198 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766.00 ave 2766 max 2766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13218.0 ave 13218 max 13218 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26436.0 ave 26436 max 26436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26436 Ave neighs/atom = 133.51515 Neighbor list builds = 0 Dangerous builds = 0 198 -1339.67757682643 eV 2.46843878658765 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01