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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 -41.251551 0.0000000) to (35.721388 41.251551 7.0055406) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.4115312 6.3457702 7.0055406 Created 628 atoms create_atoms CPU = 0.001 seconds 628 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.4115312 6.3457702 7.0055406 Created 629 atoms create_atoms CPU = 0.002 seconds 629 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 26 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 1232 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.634 | 4.634 | 4.634 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4097.3497 0 -4097.3497 2407.0386 65 0 -4120.088 0 -4120.088 -4029.2483 Loop time of 2.22961 on 1 procs for 65 steps with 1232 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4097.34973825111 -4120.08441126128 -4120.08795921015 Force two-norm initial, final = 28.234887 0.14406832 Force max component initial, final = 6.3735464 0.040770511 Final line search alpha, max atom move = 1.0000000 0.040770511 Iterations, force evaluations = 65 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2158 | 2.2158 | 2.2158 | 0.0 | 99.38 Neigh | 0.0072007 | 0.0072007 | 0.0072007 | 0.0 | 0.32 Comm | 0.0032392 | 0.0032392 | 0.0032392 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003415 | | | 0.15 Nlocal: 1232.00 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4582.00 ave 4582 max 4582 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: 93446.0 ave 93446 max 93446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93446 Ave neighs/atom = 75.849026 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.634 | 4.634 | 4.634 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4120.088 0 -4120.088 -4029.2483 20646.206 68 0 -4120.1997 0 -4120.1997 -585.59779 20554.588 Loop time of 0.11033 on 1 procs for 3 steps with 1232 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 = -4120.08795921015 -4120.19662201707 -4120.19971015591 Force two-norm initial, final = 70.787791 1.6658003 Force max component initial, final = 53.102680 1.3941319 Final line search alpha, max atom move = 0.00010101223 0.00014082437 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10965 | 0.10965 | 0.10965 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001321 | 0.0001321 | 0.0001321 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005507 | | | 0.50 Nlocal: 1232.00 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4576.00 ave 4576 max 4576 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: 93536.0 ave 93536 max 93536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93536 Ave neighs/atom = 75.922078 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.772 | 4.772 | 4.772 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4120.1997 0 -4120.1997 -585.59779 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1232 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: 1232.00 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4579.00 ave 4579 max 4579 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: 93612.0 ave 93612 max 93612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93612 Ave neighs/atom = 75.983766 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) = 4.772 | 4.772 | 4.772 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 -4120.1997 -4120.1997 35.650131 82.503102 6.9883939 -585.59779 -585.59779 108.45217 -1795.4714 -69.774125 2.5259174 1053.0854 Loop time of 2.29996e-06 on 1 procs for 0 steps with 1232 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 1232.00 ave 1232 max 1232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4579.00 ave 4579 max 4579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46806.0 ave 46806 max 46806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93612.0 ave 93612 max 93612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93612 Ave neighs/atom = 75.983766 Neighbor list builds = 0 Dangerous builds = 0 1232 -4120.19971015591 eV 2.52591741944866 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02