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 = 3.65837 3.65837 3.65837 Created orthogonal box = (0 -36.5873 0) to (3.65837 36.5873 3.65837) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.65837 3.65837 3.65837 Created 42 atoms create_atoms CPU = 0.00012207 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.65837 3.65837 3.65837 Created 42 atoms create_atoms CPU = 1.50204e-05 secs 42 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 = 2 21 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 0 atoms, new total = 84 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 = 2 21 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) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -298.78446 0 -298.78446 189149.95 37 0 -335.7214 0 -335.7214 33471.636 Loop time of 0.012789 on 1 procs for 37 steps with 84 atoms 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -298.784462551 -335.721123493 -335.721395587 Force two-norm initial, final = 30.6184 0.0382883 Force max component initial, final = 8.05138 0.00770913 Final line search alpha, max atom move = 1 0.00770913 Iterations, force evaluations = 37 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011917 | 0.011917 | 0.011917 | 0.0 | 93.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 5.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002174 | | | 1.70 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 11640 ave 11640 max 11640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11640 Ave neighs/atom = 138.571 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -335.7214 0 -335.7214 33471.636 979.34343 79 0 -336.44686 0 -336.44686 -7608.4573 1030.7219 Loop time of 0.0114231 on 1 procs for 42 steps with 84 atoms 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -335.721395587 -336.446536079 -336.446864459 Force two-norm initial, final = 36.5232 0.631613 Force max component initial, final = 25.8258 0.326007 Final line search alpha, max atom move = 0.00340898 0.00111135 Iterations, force evaluations = 42 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 85.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 4.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001188 | | | 10.40 Nlocal: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 11616 ave 11616 max 11616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11616 Ave neighs/atom = 138.286 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 = 2 21 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -336.44686 0 -336.44686 -7608.4573 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 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: 11616 ave 11616 max 11616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11616 Ave neighs/atom = 138.286 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) = 4.535 | 4.535 | 4.535 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 -336.44686 -336.44686 3.7531026 73.174644 3.7531026 -7608.4573 -7608.4573 519.87571 -23865.123 519.87567 2.4451457 0.63792256 Loop time of 9.53674e-07 on 1 procs for 0 steps with 84 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: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2166 ave 2166 max 2166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5808 ave 5808 max 5808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11616 ave 11616 max 11616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11616 Ave neighs/atom = 138.286 Neighbor list builds = 0 Dangerous builds = 0 84 -336.446864459219 eV 2.44514565652679 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00