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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -58.9936 0) to (29.495 58.9936 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.08392 4.08392 3.6584 Created 522 atoms create_atoms CPU = 0.000159979 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.08392 4.08392 3.6584 Created 522 atoms create_atoms CPU = 0.000128031 secs 522 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 = 9 33 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 20 atoms, new total = 1024 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 = 9 33 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) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3959.1421 0 -3959.1421 -4530.5888 55 0 -3977.1141 0 -3977.1141 -9813.1391 Loop time of 0.301937 on 1 procs for 55 steps with 1024 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3959.14214703 -3977.11117478 -3977.11406815 Force two-norm initial, final = 5.27886 0.185828 Force max component initial, final = 1.13937 0.037262 Final line search alpha, max atom move = 1 0.037262 Iterations, force evaluations = 55 93 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29363 | 0.29363 | 0.29363 | 0.0 | 97.25 Neigh | 0.002234 | 0.002234 | 0.002234 | 0.0 | 0.74 Comm | 0.0037339 | 0.0037339 | 0.0037339 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002338 | | | 0.77 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6728 ave 6728 max 6728 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: 136704 ave 136704 max 136704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136704 Ave neighs/atom = 133.5 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.01 | 5.01 | 5.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -3977.1141 0 -3977.1141 -9813.1391 12731.37 283 0 -4023.9048 0 -4023.9048 48173.258 11513.506 Loop time of 0.649089 on 1 procs for 228 steps with 1024 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3977.11406815 -4023.90259808 -4023.90481755 Force two-norm initial, final = 91.7097 7.97345 Force max component initial, final = 91.5021 6.37808 Final line search alpha, max atom move = 0.000199434 0.00127201 Iterations, force evaluations = 228 239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60006 | 0.60006 | 0.60006 | 0.0 | 92.45 Neigh | 0.014856 | 0.014856 | 0.014856 | 0.0 | 2.29 Comm | 0.0082114 | 0.0082114 | 0.0082114 | 0.0 | 1.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02596 | | | 4.00 Nlocal: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7260 ave 7260 max 7260 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: 156056 ave 156056 max 156056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156056 Ave neighs/atom = 152.398 Neighbor list builds = 5 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 = 7 33 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) = 5.155 | 5.155 | 5.155 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4023.9048 0 -4023.9048 48173.258 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 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: 156520 ave 156520 max 156520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156520 Ave neighs/atom = 152.852 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 -4023.9048 -4023.9048 24.359321 117.98729 4.0059653 48173.258 48173.258 733.00974 143714.84 71.920457 2.179471 347.93026 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1024 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: 1024 ave 1024 max 1024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7270 ave 7270 max 7270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78260 ave 78260 max 78260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156520 ave 156520 max 156520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156520 Ave neighs/atom = 152.852 Neighbor list builds = 0 Dangerous builds = 0 1024 -4023.90481754921 eV 2.17947103684145 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01