LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -82.9169 0) to (82.9129 82.9169 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71134 5.71134 4.04093 Created 1686 atoms create_atoms CPU = 0.000530005 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71134 5.71134 4.04093 Created 1686 atoms create_atoms CPU = 0.000444174 secs 1686 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 ghost atom cutoff = 10 binsize = 5, bins = 17 34 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3334 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 17 34 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12970.675 0 -12970.675 -760.68368 601 0 -13008.306 0 -13008.306 -6522.5527 Loop time of 25.6543 on 1 procs for 601 steps with 3334 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 = -12970.675427 -13008.3060272 -13008.3060272 Force two-norm initial, final = 21.4927 2.02119e-08 Force max component initial, final = 4.0839 3.7108e-09 Final line search alpha, max atom move = 1 3.7108e-09 Iterations, force evaluations = 601 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.223 | 25.223 | 25.223 | 0.0 | 98.32 Neigh | 0.17544 | 0.17544 | 0.17544 | 0.0 | 0.68 Comm | 0.17146 | 0.17146 | 0.17146 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08448 | | | 0.33 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24416 ave 24416 max 24416 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: 818292 ave 818292 max 818292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818292 Ave neighs/atom = 245.439 Neighbor list builds = 10 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 : 601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.2 | 12.2 | 12.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 601 0 -13008.306 0 -13008.306 -6522.5527 55561.774 1232 0 -13008.762 0 -13008.762 -2323.3301 55273.295 Loop time of 28.3199 on 1 procs for 631 steps with 3334 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 = -13008.3060272 -13008.7615353 -13008.7615353 Force two-norm initial, final = 236.496 0.00588137 Force max component initial, final = 184.182 0.0043321 Final line search alpha, max atom move = 0.443342 0.0019206 Iterations, force evaluations = 631 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.612 | 27.612 | 27.612 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5421 | | | 1.91 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24416 ave 24416 max 24416 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: 818872 ave 818872 max 818872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 818872 Ave neighs/atom = 245.612 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 17 34 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.71 | 11.71 | 11.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13008.762 0 -13008.762 -2323.3301 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24428 ave 24428 max 24428 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: 820220 ave 820220 max 820220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820220 Ave neighs/atom = 246.017 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.71 | 11.71 | 11.71 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 -13008.762 -13008.762 82.795597 165.83384 4.0256401 -2323.3301 -2323.3301 -0.12539452 -6969.7598 -0.10527017 2.5970159 359.75485 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3334 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: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24428 ave 24428 max 24428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410110 ave 410110 max 410110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820220 ave 820220 max 820220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820220 Ave neighs/atom = 246.017 Neighbor list builds = 0 Dangerous builds = 0 3334 -13008.7615353456 eV 2.59701592262956 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54