LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61358 3.61358 3.61358 Created orthogonal box = (0 -43.9647 0) to (21.9806 43.9647 3.61358) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.15848 4.15848 3.61358 Created 297 atoms create_atoms CPU = 0.000208139 secs 297 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.15848 4.15848 3.61358 Created 297 atoms create_atoms CPU = 0.000119925 secs 297 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 24 1 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 587 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2056.4705 0 -2056.4705 7237.2037 21 0 -2069.8349 0 -2069.8349 -5224.8709 Loop time of 0.067632 on 1 procs for 21 steps with 587 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2056.47046624 -2069.83312622 -2069.83488499 Force two-norm initial, final = 26.3308 0.11589 Force max component initial, final = 9.38926 0.0243438 Final line search alpha, max atom move = 1 0.0243438 Iterations, force evaluations = 21 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066139 | 0.066139 | 0.066139 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 1.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005102 | | | 0.75 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 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: 81902 ave 81902 max 81902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81902 Ave neighs/atom = 139.526 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.532 | 4.532 | 4.532 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -2069.8349 0 -2069.8349 -5224.8709 6984.1033 24 0 -2069.8677 0 -2069.8677 -924.39299 6962.3455 Loop time of 0.0132079 on 1 procs for 3 steps with 587 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2069.83488499 -2069.86706504 -2069.86769511 Force two-norm initial, final = 28.6395 0.138184 Force max component initial, final = 21.9655 0.0382031 Final line search alpha, max atom move = 0.000809232 3.09152e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012524 | 0.012524 | 0.012524 | 0.0 | 94.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 1.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004973 | | | 3.77 Nlocal: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 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: 82490 ave 82490 max 82490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82490 Ave neighs/atom = 140.528 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 4.67 | 4.67 | 4.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2069.8677 0 -2069.8677 -924.39299 Loop time of 1.90735e-06 on 1 procs for 0 steps with 587 atoms 104.9% 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 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: 82556 ave 82556 max 82556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82556 Ave neighs/atom = 140.641 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) = 4.67 | 4.67 | 4.67 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 -2069.8677 -2069.8677 21.930111 87.929438 3.6106088 -924.39299 -924.39299 0.98399189 -2771.725 -2.4379228 2.2805345 224.22016 Loop time of 9.53674e-07 on 1 procs for 0 steps with 587 atoms 209.7% 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: 587 ave 587 max 587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41278 ave 41278 max 41278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82556 ave 82556 max 82556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82556 Ave neighs/atom = 140.641 Neighbor list builds = 0 Dangerous builds = 0 587 -2069.87063010939 eV 2.28053454037467 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00