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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -53.4423 0) to (43.6325 53.4423 8.84523) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37935 5.12426 5.89682 Created 1758 atoms create_atoms CPU = 0.00191283 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37935 5.12426 5.89682 Created 1758 atoms create_atoms CPU = 0.00163388 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 21 2 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 14.2 | 14.2 | 14.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14219.199 0 -14219.199 4832.9144 52 0 -14343.149 0 -14343.149 -8060.8959 Loop time of 3.91163 on 1 procs for 52 steps with 3472 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 = -14219.199345 -14343.1365276 -14343.1487065 Force two-norm initial, final = 78.9801 0.500461 Force max component initial, final = 10.8256 0.089455 Final line search alpha, max atom move = 1 0.089455 Iterations, force evaluations = 52 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8341 | 3.8341 | 3.8341 | 0.0 | 98.02 Neigh | 0.050106 | 0.050106 | 0.050106 | 0.0 | 1.28 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01113 | | | 0.28 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16574 ave 16574 max 16574 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: 1.31202e+06 ave 1.31202e+06 max 1.31202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1312024 Ave neighs/atom = 377.887 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 : 52 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.2 | 14.2 | 14.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52 0 -14343.149 0 -14343.149 -8060.8959 41250.981 55 0 -14343.415 0 -14343.415 -2642.6674 41118.737 Loop time of 0.247503 on 1 procs for 3 steps with 3472 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 = -14343.1487065 -14343.4137498 -14343.4152829 Force two-norm initial, final = 232.753 0.531166 Force max component initial, final = 171.419 0.0712018 Final line search alpha, max atom move = 0.000105047 7.47957e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24368 | 0.24368 | 0.24368 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002874 | | | 1.16 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16830 ave 16830 max 16830 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: 1.31461e+06 ave 1.31461e+06 max 1.31461e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1314610 Ave neighs/atom = 378.632 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 9 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 13.72 | 13.72 | 13.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14343.415 0 -14343.415 -2642.6674 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 419.4% 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 | | 9.537e-07 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16927 ave 16927 max 16927 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: 1.3152e+06 ave 1.3152e+06 max 1.3152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1315204 Ave neighs/atom = 378.803 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) = 13.72 | 13.72 | 13.72 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 -14343.415 -14343.415 43.548764 106.88457 8.8338276 -2642.6674 -2642.6674 -1.7588217 -7924.6399 -1.6033574 2.2614989 1507.4541 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3472 atoms 251.7% 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16927 ave 16927 max 16927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 657602 ave 657602 max 657602 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.3152e+06 ave 1.3152e+06 max 1.3152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1315204 Ave neighs/atom = 378.803 Neighbor list builds = 0 Dangerous builds = 0 3472 -14343.4152829396 eV 2.26149893298737 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04