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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -42.650772 0.0000000) to (52.231900 42.650772 8.8288024) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9693600 5.4832072 5.8858683 Created 1690 atoms create_atoms CPU = 0.001 seconds 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9693600 5.4832072 5.8858683 Created 1690 atoms create_atoms CPU = 0.001 seconds 1690 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 = 18 29 3 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 74 atoms, new total = 3306 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 = 18 29 3 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) = 5.668 | 5.668 | 5.668 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13938.416 0 -13938.416 -9404.0593 209 0 -14001.197 0 -14001.197 -23086.438 Loop time of 21.8963 on 1 procs for 209 steps with 3306 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13938.4155964874 -14001.1840769538 -14001.197120056 Force two-norm initial, final = 9.8035569 0.32407265 Force max component initial, final = 1.0402176 0.036679111 Final line search alpha, max atom move = 0.88194920 0.032349113 Iterations, force evaluations = 209 401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.824 | 21.824 | 21.824 | 0.0 | 99.67 Neigh | 0.027444 | 0.027444 | 0.027444 | 0.0 | 0.13 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02531 | | | 0.12 Nlocal: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674.00 ave 7674 max 7674 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: 248600.0 ave 248600 max 248600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248600 Ave neighs/atom = 75.196612 Neighbor list builds = 3 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 : 209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.668 | 5.668 | 5.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 209 0 -14001.197 0 -14001.197 -23086.438 39336.391 229 0 -14010.59 0 -14010.59 -1616.4645 38790.391 Loop time of 1.21006 on 1 procs for 20 steps with 3306 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 = -14001.197120056 -14010.5903909084 -14010.5904116882 Force two-norm initial, final = 1059.9198 1.2574013 Force max component initial, final = 1042.2011 0.64871370 Final line search alpha, max atom move = 0.0011434812 0.00074179191 Iterations, force evaluations = 20 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1941 | 1.1941 | 1.1941 | 0.0 | 98.68 Neigh | 0.0095431 | 0.0095431 | 0.0095431 | 0.0 | 0.79 Comm | 0.0011025 | 0.0011025 | 0.0011025 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005345 | | | 0.44 Nlocal: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7552.00 ave 7552 max 7552 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: 249188.0 ave 249188 max 249188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 249188 Ave neighs/atom = 75.374471 Neighbor list builds = 1 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 = 18 29 3 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) = 5.803 | 5.803 | 5.803 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14010.59 0 -14010.59 -1616.4645 Loop time of 2.2e-06 on 1 procs for 0 steps with 3306 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: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7546.00 ave 7546 max 7546 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: 248908.0 ave 248908 max 248908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248908 Ave neighs/atom = 75.289776 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) = 5.803 | 5.803 | 5.803 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 -14010.59 -14010.59 51.261378 85.301544 8.8710903 -1616.4645 -1616.4645 26.296244 -4896.1854 20.495538 2.3746081 6676.723 Loop time of 2.1e-06 on 1 procs for 0 steps with 3306 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: 3306.00 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7546.00 ave 7546 max 7546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124454.0 ave 124454 max 124454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248908.0 ave 248908 max 248908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248908 Ave neighs/atom = 75.289776 Neighbor list builds = 0 Dangerous builds = 0 3306 -14010.5904116882 eV 2.37460812166189 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23