LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -54.1425 0) to (44.2042 54.1425 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.44983 5.1914 5.97408 Created 1758 atoms create_atoms CPU = 0.000654936 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.44983 5.1914 5.97408 Created 1758 atoms create_atoms CPU = 0.000547171 secs 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 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 7.3 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:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 13 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.577 | 6.577 | 6.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13793.011 0 -13793.011 -1983.0225 1024 0 -13972.741 0 -13972.741 -58548.625 Loop time of 19.8556 on 1 procs for 1024 steps with 3470 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13793.0106555 -13972.7275776 -13972.7407972 Force two-norm initial, final = 28.6865 0.374142 Force max component initial, final = 4.00542 0.0391364 Final line search alpha, max atom move = 1 0.0391364 Iterations, force evaluations = 1024 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.441 | 19.441 | 19.441 | 0.0 | 97.91 Neigh | 0.15697 | 0.15697 | 0.15697 | 0.0 | 0.79 Comm | 0.12393 | 0.12393 | 0.12393 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1332 | | | 0.67 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10285 ave 10285 max 10285 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: 472924 ave 472924 max 472924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472924 Ave neighs/atom = 136.289 Neighbor list builds = 12 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.579 | 6.579 | 6.579 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1024 0 -13972.741 0 -13972.741 -58548.625 42893.797 1069 0 -14012.655 0 -14012.655 -20038.479 41616.609 Loop time of 0.507228 on 1 procs for 45 steps with 3470 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13972.7407972 -14012.6494975 -14012.6553981 Force two-norm initial, final = 2024 12.8436 Force max component initial, final = 1983.61 11.5514 Final line search alpha, max atom move = 4.212e-05 0.000486543 Iterations, force evaluations = 45 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47714 | 0.47714 | 0.47714 | 0.0 | 94.07 Neigh | 0.012726 | 0.012726 | 0.012726 | 0.0 | 2.51 Comm | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01428 | | | 2.82 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10395 ave 10395 max 10395 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: 484096 ave 484096 max 484096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 484096 Ave neighs/atom = 139.509 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.716 | 6.716 | 6.716 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14012.655 0 -14012.655 -20038.479 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 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: 488882 ave 488882 max 488882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488882 Ave neighs/atom = 140.888 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) = 6.716 | 6.716 | 6.716 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 -14012.655 -14012.655 42.423424 108.28503 9.0592565 -20038.479 -20038.479 112.41893 -60677.435 449.5795 2.2712111 8266.6732 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3470 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244441 ave 244441 max 244441 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 488882 ave 488882 max 488882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488882 Ave neighs/atom = 140.888 Neighbor list builds = 0 Dangerous builds = 0 3470 -14012.6553981458 eV 2.27121114719198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20