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 = 3.6111526 3.6111526 3.6111526 Created orthogonal box = (0.0000000 -38.896915 0.0000000) to (19.446652 38.896915 3.6111526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6940195 4.6940195 3.6111526 Created 234 atoms create_atoms CPU = 0.000 seconds 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6940195 4.6940195 3.6111526 Created 234 atoms create_atoms CPU = 0.000 seconds 234 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 8 30 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 12 atoms, new total = 456 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.830 | 4.830 | 4.830 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1916.8635 0 -1916.8635 -7489.6067 51 0 -1925.8736 0 -1925.8736 -19659.022 Loop time of 1.23649 on 1 procs for 51 steps with 456 atoms 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1916.86349777398 -1925.87197928206 -1925.87362472769 Force two-norm initial, final = 9.1048243 0.13870852 Force max component initial, final = 2.6847231 0.022130349 Final line search alpha, max atom move = 1.0000000 0.022130349 Iterations, force evaluations = 51 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017503 | 0.0017503 | 0.0017503 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001136 | | | 0.09 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2736.00 ave 2736 max 2736 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: 24196.0 ave 24196 max 24196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24196 Ave neighs/atom = 53.061404 Neighbor list builds = 0 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.830 | 4.830 | 4.830 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -1925.8736 0 -1925.8736 -19659.022 5463.0584 57 0 -1926.1021 0 -1926.1021 -5975.3167 5416.1021 Loop time of 0.144417 on 1 procs for 6 steps with 456 atoms 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1925.87362472769 -1926.10204643198 -1926.10210272046 Force two-norm initial, final = 74.426092 0.28027710 Force max component initial, final = 55.384515 0.10947188 Final line search alpha, max atom move = 0.0032830069 0.00035939695 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14374 | 0.14374 | 0.14374 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001425 | 0.0001425 | 0.0001425 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005328 | | | 0.37 Nlocal: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748.00 ave 2748 max 2748 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: 24344.0 ave 24344 max 24344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24344 Ave neighs/atom = 53.385965 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 8 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1926.1021 0 -1926.1021 -5975.3167 Loop time of 2.1e-06 on 1 procs for 0 steps with 456 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: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748.00 ave 2748 max 2748 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: 24376.0 ave 24376 max 24376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24376 Ave neighs/atom = 53.456140 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) = 4.968 | 4.968 | 4.968 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 -1926.1021 -1926.1021 19.361796 77.79383 3.5958044 -5975.3167 -5975.3167 -32.242365 -17921.651 27.94276 2.2962574 166.58821 Loop time of 2e-06 on 1 procs for 0 steps with 456 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: 456.000 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2748.00 ave 2748 max 2748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12188.0 ave 12188 max 12188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24376.0 ave 24376 max 24376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24376 Ave neighs/atom = 53.456140 Neighbor list builds = 0 Dangerous builds = 0 456 -1926.10210272046 eV 2.2962574070196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01