LAMMPS (24 Jan 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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -47.1621 0) to (22.2307 47.1621 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.68016 5.7914 5.10008 Created 463 atoms create_atoms CPU = 0.000789165 secs 463 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.68016 5.7914 5.10008 Created 463 atoms create_atoms CPU = 0.000580072 secs 463 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 16 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 904 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.694 | 6.694 | 6.694 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3735.2495 0 -3735.2495 8679.0049 87 0 -3774.5866 0 -3774.5866 -7070.4373 Loop time of 3.1383 on 1 procs for 87 steps with 904 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 = -3735.24945299 -3774.58304497 -3774.58662099 Force two-norm initial, final = 52.9325 0.246529 Force max component initial, final = 10.8282 0.0417205 Final line search alpha, max atom move = 1 0.0417205 Iterations, force evaluations = 87 155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1031 | 3.1031 | 3.1031 | 0.0 | 98.88 Neigh | 0.0131 | 0.0131 | 0.0131 | 0.0 | 0.42 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005753 | | | 0.18 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12629 ave 12629 max 12629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557522 ave 557522 max 557522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557522 Ave neighs/atom = 616.728 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.695 | 6.695 | 6.695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -3774.5866 0 -3774.5866 -7070.4373 10694.354 94 0 -3774.7876 0 -3774.7876 -1545.765 10659.096 Loop time of 0.217196 on 1 procs for 7 steps with 904 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3774.58662099 -3774.7876115 -3774.78762487 Force two-norm initial, final = 67.5082 0.709934 Force max component initial, final = 67.4933 0.478583 Final line search alpha, max atom move = 0.00391298 0.00187269 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21332 | 0.21332 | 0.21332 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002786 | | | 1.28 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12688 ave 12688 max 12688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 554724 ave 554724 max 554724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 554724 Ave neighs/atom = 613.633 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.833 | 6.833 | 6.833 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3774.7876 0 -3774.7876 -1545.765 Loop time of 1.19209e-06 on 1 procs for 0 steps with 904 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12710 ave 12710 max 12710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552548 ave 552548 max 552548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552548 Ave neighs/atom = 611.226 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) = 6.833 | 6.833 | 6.833 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 -3774.7876 -3774.7876 22.099656 94.324264 5.1134198 -1545.765 -1545.765 -47.619722 -4517.551 -72.124339 2.2965081 522.28466 Loop time of 2.14577e-06 on 1 procs for 0 steps with 904 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12710 ave 12710 max 12710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276274 ave 276274 max 276274 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552548 ave 552548 max 552548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552548 Ave neighs/atom = 611.226 Neighbor list builds = 0 Dangerous builds = 0 904 -3774.7876248663 eV 2.29650811069917 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03