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 = 3.52247 3.52247 3.52247 Created orthogonal box = (0 -38.5902 0) to (7.87648 38.5902 8.62825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.72589 5.14489 5.75217 Created 242 atoms create_atoms CPU = 0.00026083 secs 242 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.72589 5.14489 5.75217 Created 242 atoms create_atoms CPU = 0.000149965 secs 242 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 3 22 3 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 472 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 3 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2078.8188 0 -2078.8188 4597.0231 21 0 -2090.2998 0 -2090.2998 -9223.7765 Loop time of 0.0524421 on 1 procs for 21 steps with 472 atoms 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2078.8188219 -2090.29778444 -2090.29982307 Force two-norm initial, final = 36.0041 0.189137 Force max component initial, final = 12.9076 0.0559201 Final line search alpha, max atom move = 1 0.0559201 Iterations, force evaluations = 21 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051216 | 0.051216 | 0.051216 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004826 | | | 0.92 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3700 ave 3700 max 3700 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: 65024 ave 65024 max 65024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65024 Ave neighs/atom = 137.763 Neighbor list builds = 0 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.515 | 4.515 | 4.515 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -2090.2998 0 -2090.2998 -9223.7765 5245.1977 24 0 -2090.3688 0 -2090.3688 -1224.1207 5221.7972 Loop time of 0.00592589 on 1 procs for 3 steps with 472 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2090.29982307 -2090.36678505 -2090.3688016 Force two-norm initial, final = 42.9051 0.481582 Force max component initial, final = 32.3645 0.268699 Final line search alpha, max atom move = 0.000168164 4.51855e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0055919 | 0.0055919 | 0.0055919 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 1.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002499 | | | 4.22 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3757 ave 3757 max 3757 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: 65240 ave 65240 max 65240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65240 Ave neighs/atom = 138.22 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 3 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.654 | 4.654 | 4.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2090.3688 0 -2090.3688 -1224.1207 Loop time of 9.53674e-07 on 1 procs for 0 steps with 472 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: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3889 ave 3889 max 3889 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: 65256 ave 65256 max 65256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65256 Ave neighs/atom = 138.254 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) = 4.654 | 4.654 | 4.654 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 -2090.3688 -2090.3688 7.8603881 77.18044 8.6073361 -1224.1207 -1224.1207 79.379738 -3669.4982 -82.243741 2.2988324 298.6327 Loop time of 2.14577e-06 on 1 procs for 0 steps with 472 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 | | 2.146e-06 | | |100.00 Nlocal: 472 ave 472 max 472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3889 ave 3889 max 3889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32628 ave 32628 max 32628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65256 ave 65256 max 65256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65256 Ave neighs/atom = 138.254 Neighbor list builds = 0 Dangerous builds = 0 472 -2090.36880160455 eV 2.29883243652059 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00