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 -44.359 0) to (36.216 44.359 8.96113) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17371 5.12953 5.97408 Created 1182 atoms create_atoms CPU = 0.000328064 secs 1182 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17371 5.12953 5.97408 Created 1182 atoms create_atoms CPU = 0.000226021 secs 1182 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 = 10 25 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 2312 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 = 10 25 3 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) = 5.984 | 5.984 | 5.984 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9160.6163 0 -9160.6163 -3398.4531 423 0 -9294.2314 0 -9294.2314 -58695.812 Loop time of 5.27855 on 1 procs for 423 steps with 2312 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9160.61629644 -9294.222172 -9294.23142236 Force two-norm initial, final = 28.1441 0.27796 Force max component initial, final = 5.60161 0.0288469 Final line search alpha, max atom move = 0.917028 0.0264534 Iterations, force evaluations = 423 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1255 | 5.1255 | 5.1255 | 0.0 | 97.10 Neigh | 0.079601 | 0.079601 | 0.079601 | 0.0 | 1.51 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03655 | | | 0.69 Nlocal: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7609 ave 7609 max 7609 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: 314414 ave 314414 max 314414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314414 Ave neighs/atom = 135.992 Neighbor list builds = 9 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 : 423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.985 | 5.985 | 5.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 423 0 -9294.2314 0 -9294.2314 -58695.812 28792.156 464 0 -9317.8236 0 -9317.8236 -13504.23 27792.298 Loop time of 0.327688 on 1 procs for 41 steps with 2312 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9294.23142236 -9317.81498156 -9317.82358026 Force two-norm initial, final = 1406.12 30.4874 Force max component initial, final = 1312.44 30.1699 Final line search alpha, max atom move = 0.000113765 0.00343226 Iterations, force evaluations = 41 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30555 | 0.30555 | 0.30555 | 0.0 | 93.25 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 3.12 Comm | 0.0021839 | 0.0021839 | 0.0021839 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009724 | | | 2.97 Nlocal: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7686 ave 7686 max 7686 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: 321538 ave 321538 max 321538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321538 Ave neighs/atom = 139.074 Neighbor list builds = 1 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 = 10 25 3 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) = 6.124 | 6.124 | 6.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9317.8236 0 -9317.8236 -13504.23 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2312 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: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694 ave 7694 max 7694 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: 322810 ave 322810 max 322810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322810 Ave neighs/atom = 139.624 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) = 6.124 | 6.124 | 6.124 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 -9317.8236 -9317.8236 34.891981 88.717949 8.9781599 -13504.23 -13504.23 1675.6561 -42036.801 -151.54375 2.2601504 4856.9071 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2312 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: 2312 ave 2312 max 2312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694 ave 7694 max 7694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161405 ave 161405 max 161405 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322810 ave 322810 max 322810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322810 Ave neighs/atom = 139.624 Neighbor list builds = 0 Dangerous builds = 0 2312 -9317.82358026479 eV 2.26015040418206 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05