LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -51.0201 0) to (18.0373 51.0201 3.98378) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.83928 4.35513 3.98378 Created 330 atoms create_atoms CPU = 0.00061202 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.83928 4.35513 3.98378 Created 330 atoms create_atoms CPU = 0.000470161 secs 330 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 652 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2532.9868 0 -2532.9868 21934.811 200 0 -2609.4612 0 -2609.4612 90477.768 Loop time of 1.18616 on 1 procs for 200 steps with 652 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 = -2532.98680091 -2609.45889237 -2609.46118234 Force two-norm initial, final = 148.479 0.191514 Force max component initial, final = 52.8605 0.0341306 Final line search alpha, max atom move = 1 0.0341306 Iterations, force evaluations = 200 391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 97.08 Neigh | 0.010848 | 0.010848 | 0.010848 | 0.0 | 0.91 Comm | 0.01728 | 0.01728 | 0.01728 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006524 | | | 0.55 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6941 ave 6941 max 6941 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: 119736 ave 119736 max 119736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119736 Ave neighs/atom = 183.644 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.965 | 4.965 | 4.965 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -2609.4612 0 -2609.4612 90477.768 7332.2589 238 0 -2620.3726 0 -2620.3726 602.733 7625.1704 Loop time of 0.145616 on 1 procs for 38 steps with 652 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 = -2609.46118234 -2620.37140487 -2620.37256364 Force two-norm initial, final = 662.596 6.88116 Force max component initial, final = 515.58 5.49917 Final line search alpha, max atom move = 0.000707695 0.00389173 Iterations, force evaluations = 38 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1388 | 0.1388 | 0.1388 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001647 | 0.001647 | 0.001647 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005167 | | | 3.55 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6939 ave 6939 max 6939 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: 119746 ave 119746 max 119746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119746 Ave neighs/atom = 183.66 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2620.3726 0 -2620.3726 602.733 Loop time of 9.53674e-07 on 1 procs for 0 steps with 652 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 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: 116096 ave 116096 max 116096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116096 Ave neighs/atom = 178.061 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) = 5.081 | 5.081 | 5.081 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 -2620.3726 -2620.3726 18.186485 102.0401 4.1089409 602.733 602.733 1165.0229 -18.486535 661.66261 2.2439198 2579.6775 Loop time of 2.14577e-06 on 1 procs for 0 steps with 652 atoms 93.2% 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: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5739 ave 5739 max 5739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58048 ave 58048 max 58048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116096 ave 116096 max 116096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116096 Ave neighs/atom = 178.061 Neighbor list builds = 0 Dangerous builds = 0 652 -2620.37256364107 eV 2.24391981661491 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01