LAMMPS (24 Jan 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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -43.3614 0) to (15.3293 43.3614 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10976 6.02191 5.10976 Created 292 atoms create_atoms CPU = 0.00090909 secs 292 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10976 6.02191 5.10976 Created 292 atoms create_atoms CPU = 0.000725985 secs 292 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 17 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 568 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.402 | 5.402 | 5.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1951.8031 0 -1951.8031 1645.6175 27 0 -1970.4173 0 -1970.4173 -12429.996 Loop time of 0.389654 on 1 procs for 27 steps with 568 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1951.80308426 -1970.41534089 -1970.41731119 Force two-norm initial, final = 19.7666 0.171743 Force max component initial, final = 4.51434 0.0228402 Final line search alpha, max atom move = 1 0.0228402 Iterations, force evaluations = 27 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3849 | 0.3849 | 0.3849 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033855 | 0.0033855 | 0.0033855 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001369 | | | 0.35 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242 ave 8242 max 8242 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: 214592 ave 214592 max 214592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214592 Ave neighs/atom = 377.803 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.402 | 5.402 | 5.402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -1970.4173 0 -1970.4173 -12429.996 6792.9119 38 0 -1970.7733 0 -1970.7733 -2905.0012 6741.584 Loop time of 0.117482 on 1 procs for 11 steps with 568 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 = -1970.41731119 -1970.77314278 -1970.7733162 Force two-norm initial, final = 74.1076 0.714943 Force max component initial, final = 72.8217 0.419673 Final line search alpha, max atom move = 0.000880403 0.000369481 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11373 | 0.11373 | 0.11373 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002804 | | | 2.39 Nlocal: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8231 ave 8231 max 8231 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: 216384 ave 216384 max 216384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216384 Ave neighs/atom = 380.958 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.54 | 5.54 | 5.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1970.7733 0 -1970.7733 -2905.0012 Loop time of 1.90735e-06 on 1 procs for 0 steps with 568 atoms 157.3% 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242 ave 8242 max 8242 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: 219080 ave 219080 max 219080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219080 Ave neighs/atom = 385.704 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) = 5.54 | 5.54 | 5.54 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 -1970.7733 -1970.7733 15.172569 86.722781 5.1235341 -2905.0012 -2905.0012 87.210823 -8902.2208 100.00649 2.3404458 367.64504 Loop time of 1.90735e-06 on 1 procs for 0 steps with 568 atoms 157.3% 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: 568 ave 568 max 568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109540 ave 109540 max 109540 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219080 ave 219080 max 219080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219080 Ave neighs/atom = 385.704 Neighbor list builds = 0 Dangerous builds = 0 568 -1970.77331619555 eV 2.34044576288193 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00