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 = 3.6239511 3.6239511 3.6239511 Created orthogonal box = (0.0000000 -53.633203 0.0000000) to (43.788368 53.633203 8.8768310) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3985659 5.1425623 5.9178874 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3985659 5.1425623 5.9178874 Created 1758 atoms create_atoms CPU = 0.001 seconds 1758 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 3470 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14411.524 0 -14411.524 -667.32917 594 0 -14609.116 0 -14609.116 -13667.091 Loop time of 115.54 on 1 procs for 594 steps with 3470 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 = -14411.5242409212 -14609.1028749598 -14609.1156947889 Force two-norm initial, final = 49.351857 0.37911488 Force max component initial, final = 7.3875535 0.097914754 Final line search alpha, max atom move = 0.45015763 0.044077074 Iterations, force evaluations = 594 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.11 | 115.11 | 115.11 | 0.0 | 99.63 Neigh | 0.28355 | 0.28355 | 0.28355 | 0.0 | 0.25 Comm | 0.069605 | 0.069605 | 0.069605 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07845 | | | 0.07 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9892.00 ave 9892 max 9892 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: 420192.0 ave 420192 max 420192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420192 Ave neighs/atom = 121.09280 Neighbor list builds = 21 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 : 594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.542 | 6.542 | 6.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 594 0 -14609.116 0 -14609.116 -13667.091 41694.66 600 0 -14610.808 0 -14610.808 -406.92456 41350.294 Loop time of 0.913423 on 1 procs for 6 steps with 3470 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 = -14609.1156947888 -14610.8053445621 -14610.8078975097 Force two-norm initial, final = 567.07176 0.71888183 Force max component initial, final = 433.04704 0.11451449 Final line search alpha, max atom move = 8.8013184e-05 1.0078785e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91082 | 0.91082 | 0.91082 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004737 | 0.0004737 | 0.0004737 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002129 | | | 0.23 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9900.00 ave 9900 max 9900 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: 420100.0 ave 420100 max 420100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420100 Ave neighs/atom = 121.06628 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 ghost atom cutoff = 7 binsize = 3.5, bins = 13 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 6.680 | 6.680 | 6.680 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14610.808 0 -14610.808 -406.92456 Loop time of 2.10002e-06 on 1 procs for 0 steps with 3470 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: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9966.00 ave 9966 max 9966 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: 423972.0 ave 423972 max 423972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423972 Ave neighs/atom = 122.18213 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) = 6.680 | 6.680 | 6.680 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 -14610.808 -14610.808 43.64424 107.26641 8.8325872 -406.92456 -406.92456 -2.7664778 -1217.6519 -0.35527124 2.223139 10332.887 Loop time of 2.6999e-06 on 1 procs for 0 steps with 3470 atoms 296.3% 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 | | 2.7e-06 | | |100.00 Nlocal: 3470.00 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9966.00 ave 9966 max 9966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 211986.0 ave 211986 max 211986 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 423972.0 ave 423972 max 423972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 423972 Ave neighs/atom = 122.18213 Neighbor list builds = 0 Dangerous builds = 0 3470 -14610.8078975097 eV 2.22313899358282 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:57