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 = 3.52 3.52 3.52 Created orthogonal box = (0 -57.6284 0) to (40.7469 57.6284 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08163 5.59047 4.97803 Created 1080 atoms create_atoms CPU = 0.000807047 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08163 5.59047 4.97803 Created 1080 atoms create_atoms CPU = 0.000702858 secs 1080 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 28 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.475 | 6.475 | 6.475 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9453.1497 0 -9453.1497 9469.4477 26 0 -9517.529 0 -9517.529 4803.9524 Loop time of 0.416589 on 1 procs for 26 steps with 2144 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9453.14966957 -9517.5197348 -9517.52903503 Force two-norm initial, final = 39.9856 0.33018 Force max component initial, final = 5.30462 0.0216095 Final line search alpha, max atom move = 1 0.0216095 Iterations, force evaluations = 26 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4107 | 0.4107 | 0.4107 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034678 | 0.0034678 | 0.0034678 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002416 | | | 0.58 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12541 ave 12541 max 12541 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: 479792 ave 479792 max 479792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 479792 Ave neighs/atom = 223.784 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.475 | 6.475 | 6.475 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -9517.529 0 -9517.529 4803.9524 23378.645 28 0 -9517.602 0 -9517.602 990.35294 23428.376 Loop time of 0.0448 on 1 procs for 2 steps with 2144 atoms 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9517.52903503 -9517.5977941 -9517.60203167 Force two-norm initial, final = 94.4458 3.44355 Force max component initial, final = 79.7032 3.23865 Final line search alpha, max atom move = 4.79193e-05 0.000155194 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04359 | 0.04359 | 0.04359 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008924 | | | 1.99 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12565 ave 12565 max 12565 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: 474800 ave 474800 max 474800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474800 Ave neighs/atom = 221.455 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.613 | 6.613 | 6.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9517.602 0 -9517.602 990.35294 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12565 ave 12565 max 12565 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: 474224 ave 474224 max 474224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474224 Ave neighs/atom = 221.187 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) = 6.613 | 6.613 | 6.613 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 -9517.602 -9517.602 40.802335 115.25681 4.9818492 990.35294 990.35294 76.75062 3115.9568 -221.64862 2.3191753 846.20446 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12565 ave 12565 max 12565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237112 ave 237112 max 237112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474224 ave 474224 max 474224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474224 Ave neighs/atom = 221.187 Neighbor list builds = 0 Dangerous builds = 0 2144 -9469.2624714574 eV 2.31917531734674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00