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 = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -52.1538 0) to (18.4379 52.1538 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.78019 5.79447 5.01816 Created 434 atoms create_atoms CPU = 0.00049305 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.78019 5.79447 5.01816 Created 434 atoms create_atoms CPU = 0.000343084 secs 434 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 27 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 856 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 27 2 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) = 5.017 | 5.017 | 5.017 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3410.7654 0 -3410.7654 14752.872 51 0 -3451.4261 0 -3451.4261 -4324.6777 Loop time of 0.357517 on 1 procs for 51 steps with 856 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 = -3410.76538801 -3451.42269911 -3451.42606761 Force two-norm initial, final = 81.0313 0.214086 Force max component initial, final = 25.9746 0.0361699 Final line search alpha, max atom move = 1 0.0361699 Iterations, force evaluations = 51 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34667 | 0.34667 | 0.34667 | 0.0 | 96.96 Neigh | 0.0048451 | 0.0048451 | 0.0048451 | 0.0 | 1.36 Comm | 0.0040047 | 0.0040047 | 0.0040047 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002001 | | | 0.56 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6895 ave 6895 max 6895 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: 168156 ave 168156 max 168156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168156 Ave neighs/atom = 196.444 Neighbor list builds = 1 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.017 | 5.017 | 5.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -3451.4261 0 -3451.4261 -4324.6777 9650.9817 53 0 -3451.4519 0 -3451.4519 -137.4602 9634.2789 Loop time of 0.0179002 on 1 procs for 2 steps with 856 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 = -3451.42606761 -3451.45185397 -3451.45188296 Force two-norm initial, final = 41.7242 0.240433 Force max component initial, final = 31.7514 0.0667047 Final line search alpha, max atom move = 0.00195415 0.000130351 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017226 | 0.017226 | 0.017226 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00049 | | | 2.74 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6895 ave 6895 max 6895 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: 168252 ave 168252 max 168252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168252 Ave neighs/atom = 196.556 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 27 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3451.4519 0 -3451.4519 -137.4602 Loop time of 1.90735e-06 on 1 procs for 0 steps with 856 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6895 ave 6895 max 6895 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: 168340 ave 168340 max 168340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168340 Ave neighs/atom = 196.659 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) = 5.155 | 5.155 | 5.155 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 -3451.4519 -3451.4519 18.424184 104.30757 5.0132013 -137.4602 -137.4602 -6.3650323 -417.09757 11.082004 2.2813613 395.86541 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6895 ave 6895 max 6895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84170 ave 84170 max 84170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168340 ave 168340 max 168340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168340 Ave neighs/atom = 196.659 Neighbor list builds = 0 Dangerous builds = 0 856 -3451.45188295663 eV 2.28136129525219 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00