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 = 3.615 3.615 3.615 Created orthogonal box = (0 -41.5368 0) to (29.3684 41.5368 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44976 5.66362 5.11238 Created 532 atoms create_atoms CPU = 0.000359058 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44976 5.66362 5.11238 Created 532 atoms create_atoms CPU = 0.000230074 secs 532 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 22 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1048 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.028 | 5.028 | 5.028 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3672.0983 0 -3672.0983 6640.9859 31 0 -3695.0778 0 -3695.0778 -3038.4168 Loop time of 0.177392 on 1 procs for 31 steps with 1048 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3672.09831016 -3695.07420915 -3695.07776942 Force two-norm initial, final = 37.9445 0.181276 Force max component initial, final = 7.15022 0.0296442 Final line search alpha, max atom move = 1 0.0296442 Iterations, force evaluations = 31 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16971 | 0.16971 | 0.16971 | 0.0 | 95.67 Neigh | 0.0037749 | 0.0037749 | 0.0037749 | 0.0 | 2.13 Comm | 0.002444 | 0.002444 | 0.002444 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001462 | | | 0.82 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 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: 177744 ave 177744 max 177744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177744 Ave neighs/atom = 169.603 Neighbor list builds = 1 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.03 | 5.03 | 5.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3695.0778 0 -3695.0778 -3038.4168 12472.878 35 0 -3695.1215 0 -3695.1215 278.43861 12442.532 Loop time of 0.0178812 on 1 procs for 4 steps with 1048 atoms 111.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3695.07776942 -3695.1214052 -3695.121479 Force two-norm initial, final = 39.3588 0.214549 Force max component initial, final = 33.8118 0.0355888 Final line search alpha, max atom move = 0.000472956 1.68319e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017001 | 0.017001 | 0.017001 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006421 | | | 3.59 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6987 ave 6987 max 6987 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: 178728 ave 178728 max 178728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178728 Ave neighs/atom = 170.542 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.168 | 5.168 | 5.168 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3695.1215 0 -3695.1215 278.43861 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1048 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: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 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: 179144 ave 179144 max 179144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179144 Ave neighs/atom = 170.939 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) = 5.168 | 5.168 | 5.168 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 -3695.1215 -3695.1215 29.286291 83.07361 5.1142424 278.43861 278.43861 2.5641605 835.33017 -2.5784932 2.3078177 486.87705 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1048 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 | | 1.907e-06 | | |100.00 Nlocal: 1048 ave 1048 max 1048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6996 ave 6996 max 6996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89572 ave 89572 max 89572 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179144 ave 179144 max 179144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179144 Ave neighs/atom = 170.939 Neighbor list builds = 0 Dangerous builds = 0 1048 -3695.12147900227 eV 2.30781772318061 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00