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 -38.6013 0) to (27.2927 38.6013 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.22464 6.09436 5.11238 Created 458 atoms create_atoms CPU = 0.000320196 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.22464 6.09436 5.11238 Created 458 atoms create_atoms CPU = 0.000190973 secs 458 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 8 23 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3156.7957 0 -3156.7957 9637.5684 68 0 -3188.7704 0 -3188.7704 -7282.6985 Loop time of 0.215576 on 1 procs for 68 steps with 904 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3156.79571736 -3188.76727245 -3188.77044643 Force two-norm initial, final = 42.1659 0.188084 Force max component initial, final = 12.5848 0.0268224 Final line search alpha, max atom move = 1 0.0268224 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20706 | 0.20706 | 0.20706 | 0.0 | 96.05 Neigh | 0.002512 | 0.002512 | 0.002512 | 0.0 | 1.17 Comm | 0.0035293 | 0.0035293 | 0.0035293 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002477 | | | 1.15 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5112 ave 5112 max 5112 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: 118888 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 131.513 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3188.7704 0 -3188.7704 -7282.6985 10772.101 72 0 -3188.8206 0 -3188.8206 -4103.0376 10746.952 Loop time of 0.017591 on 1 procs for 4 steps with 904 atoms 113.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3188.77044643 -3188.82054414 -3188.82055976 Force two-norm initial, final = 40.3762 0.798384 Force max component initial, final = 38.5894 0.584526 Final line search alpha, max atom move = 0.0232912 0.0136143 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016662 | 0.016662 | 0.016662 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007181 | | | 4.08 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5140 ave 5140 max 5140 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: 118696 ave 118696 max 118696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118696 Ave neighs/atom = 131.301 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3188.8206 0 -3188.8206 -4103.0376 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5140 ave 5140 max 5140 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: 118728 ave 118728 max 118728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118728 Ave neighs/atom = 131.336 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) = 5.108 | 5.108 | 5.108 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 -3188.8206 -3188.8206 27.301322 77.202506 5.0988264 -4103.0376 -4103.0376 -87.169907 -12146.855 -75.087413 2.3705944 822.00872 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5140 ave 5140 max 5140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118728 ave 118728 max 118728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118728 Ave neighs/atom = 131.336 Neighbor list builds = 0 Dangerous builds = 0 904 -3188.82055975812 eV 2.37059437341749 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00