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 = 3.63552 3.63552 3.63552 Created orthogonal box = (0 -42.0878 0) to (29.758 42.0878 5.1414) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.77395 6.28122 5.1414 Created 538 atoms create_atoms CPU = 0.000319958 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.77395 6.28122 5.1414 Created 538 atoms create_atoms CPU = 0.000211 secs 538 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 11 29 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 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1060 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 11 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4309.9661 0 -4309.9661 4529.1735 79 0 -4339.8175 0 -4339.8175 -12520.353 Loop time of 14.0305 on 1 procs for 79 steps with 1060 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 = -4309.9661343 -4339.8132646 -4339.81751631 Force two-norm initial, final = 38.3404 0.198224 Force max component initial, final = 12.7781 0.044924 Final line search alpha, max atom move = 1 0.044924 Iterations, force evaluations = 79 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 99.94 Neigh | 0.0018928 | 0.0018928 | 0.0018928 | 0.0 | 0.01 Comm | 0.0034328 | 0.0034328 | 0.0034328 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002598 | | | 0.02 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 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: 80520 ave 80520 max 80520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80520 Ave neighs/atom = 75.9623 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.602 | 4.602 | 4.602 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -4339.8175 0 -4339.8175 -12520.353 12878.715 89 0 -4340.7091 0 -4340.7091 1791.9604 12747.189 Loop time of 1.19303 on 1 procs for 10 steps with 1060 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4339.81751631 -4340.7059874 -4340.70909864 Force two-norm initial, final = 200.342 3.06722 Force max component initial, final = 176.427 2.60203 Final line search alpha, max atom move = 0.000140491 0.000365561 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009367 | | | 0.08 Nlocal: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 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: 80248 ave 80248 max 80248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80248 Ave neighs/atom = 75.7057 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 10 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.739 | 4.739 | 4.739 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4340.7091 0 -4340.7091 1791.9604 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1060 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: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 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: 80580 ave 80580 max 80580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80580 Ave neighs/atom = 76.0189 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) = 4.739 | 4.739 | 4.739 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 -4340.7091 -4340.7091 29.478672 84.175684 5.1371217 1791.9604 1791.9604 -323.97507 5900.8812 -201.02505 2.3272337 992.17802 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1060 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: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4467 ave 4467 max 4467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40290 ave 40290 max 40290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80580 ave 80580 max 80580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80580 Ave neighs/atom = 76.0189 Neighbor list builds = 0 Dangerous builds = 0 1060 -3729.69184664203 eV 2.32723373534527 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15