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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -39.5749 0) to (13.1904 39.5749 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.07324 5.07324 3.65836 Created 158 atoms create_atoms CPU = 0.000133038 secs 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.07324 5.07324 3.65836 Created 158 atoms create_atoms CPU = 4.60148e-05 secs 158 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 312 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1227.698 0 -1227.698 17413.621 172 0 -1247.2126 0 -1247.2126 252.60296 Loop time of 0.364854 on 1 procs for 172 steps with 312 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1227.69802967 -1247.21162708 -1247.21263316 Force two-norm initial, final = 23.7373 0.0903397 Force max component initial, final = 8.00662 0.0163309 Final line search alpha, max atom move = 1 0.0163309 Iterations, force evaluations = 172 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35305 | 0.35305 | 0.35305 | 0.0 | 96.77 Neigh | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.68 Comm | 0.0062828 | 0.0062828 | 0.0062828 | 0.0 | 1.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003052 | | | 0.84 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191 ave 3191 max 3191 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: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 138.603 Neighbor list builds = 2 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.441 | 4.441 | 4.441 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172 0 -1247.2126 0 -1247.2126 252.60296 3819.4056 206 0 -1249.1294 0 -1249.1294 -19204.034 3897.8446 Loop time of 0.0447009 on 1 procs for 34 steps with 312 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1247.21263316 -1249.12862407 -1249.12938658 Force two-norm initial, final = 108.222 1.79379 Force max component initial, final = 107.912 1.30021 Final line search alpha, max atom move = 0.00225648 0.0029339 Iterations, force evaluations = 34 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04161 | 0.04161 | 0.04161 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002429 | | | 5.43 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3197 ave 3197 max 3197 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: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 139.282 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 4 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.579 | 4.579 | 4.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1249.1294 0 -1249.1294 -19204.034 Loop time of 9.53674e-07 on 1 procs for 0 steps with 312 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: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 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: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 138.718 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) = 4.579 | 4.579 | 4.579 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 -1249.1294 -1249.1294 13.023694 79.149848 3.7812922 -19204.034 -19204.034 334.7872 -57394.492 -552.39737 2.3025448 160.02301 Loop time of 1.90735e-06 on 1 procs for 0 steps with 312 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: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3240 ave 3240 max 3240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21640 ave 21640 max 21640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 138.718 Neighbor list builds = 0 Dangerous builds = 0 312 -1249.12938657788 eV 2.3025447723675 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00