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 = 3.61494 3.61494 3.61494 Created orthogonal box = (0 -62.6162 0) to (25.5615 62.6162 8.85476) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.13475 5.42642 5.90317 Created 1204 atoms create_atoms CPU = 0.00041008 secs 1204 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.13475 5.42642 5.90317 Created 1204 atoms create_atoms CPU = 0.000337839 secs 1204 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 7 30 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2384 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 7 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 6.575 | 6.575 | 6.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8389.3343 0 -8389.3343 2996.0612 32 0 -8424.7028 0 -8424.7028 -1095.608 Loop time of 0.518949 on 1 procs for 32 steps with 2384 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8389.33430011 -8424.69557175 -8424.70281929 Force two-norm initial, final = 33.4437 0.243402 Force max component initial, final = 5.00612 0.0146295 Final line search alpha, max atom move = 1 0.0146295 Iterations, force evaluations = 32 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50332 | 0.50332 | 0.50332 | 0.0 | 96.99 Neigh | 0.0094521 | 0.0094521 | 0.0094521 | 0.0 | 1.82 Comm | 0.0034542 | 0.0034542 | 0.0034542 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002719 | | | 0.52 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10668 ave 10668 max 10668 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: 476756 ave 476756 max 476756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476756 Ave neighs/atom = 199.982 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.575 | 6.575 | 6.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -8424.7028 0 -8424.7028 -1095.608 28345.182 34 0 -8424.7375 0 -8424.7375 -47.725292 28323.958 Loop time of 0.030514 on 1 procs for 2 steps with 2384 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8424.70281929 -8424.73151372 -8424.7375244 Force two-norm initial, final = 48.1212 5.74317 Force max component initial, final = 48.1204 4.96909 Final line search alpha, max atom move = 6.37093e-05 0.000316577 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029691 | 0.029691 | 0.029691 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006139 | | | 2.01 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 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: 476872 ave 476872 max 476872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476872 Ave neighs/atom = 200.03 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 7 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 6.713 | 6.713 | 6.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8424.7375 0 -8424.7375 -47.725292 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2384 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 | | 1.192e-06 | | |100.00 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 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: 476980 ave 476980 max 476980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476980 Ave neighs/atom = 200.076 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) = 6.713 | 6.713 | 6.713 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 -8424.7375 -8424.7375 25.576365 125.23239 8.8429761 -47.725292 -47.725292 -162.39433 299.92648 -280.70803 2.4467336 1025.171 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 238490 ave 238490 max 238490 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 476980 ave 476980 max 476980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476980 Ave neighs/atom = 200.076 Neighbor list builds = 0 Dangerous builds = 0 2384 -8424.73752440096 eV 2.44673362167787 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00