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 = 4.032 4.032 4.032 Created orthogonal box = (0 -82.7338 0) to (82.7297 82.7338 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69872 5.69872 4.032 Created 1686 atoms create_atoms CPU = 0.000419855 secs 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69872 5.69872 4.032 Created 1686 atoms create_atoms CPU = 0.000313997 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 19 38 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 8.875 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 19 38 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11157.054 0 -11157.054 -1082.1978 402 0 -11193.771 0 -11193.771 -6970.1057 Loop time of 10.1678 on 1 procs for 402 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 = -11157.0543262 -11193.7707729 -11193.7707729 Force two-norm initial, final = 20.866 1.09939e-05 Force max component initial, final = 4.00481 1.22898e-06 Final line search alpha, max atom move = 1 1.22898e-06 Iterations, force evaluations = 402 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9113 | 9.9113 | 9.9113 | 0.0 | 97.48 Neigh | 0.10848 | 0.10848 | 0.10848 | 0.0 | 1.07 Comm | 0.093158 | 0.093158 | 0.093158 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05489 | | | 0.54 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20026 ave 20026 max 20026 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: 586336 ave 586336 max 586336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586336 Ave neighs/atom = 175.866 Neighbor list builds = 8 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 : 402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11 | 11 | 11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 402 0 -11193.771 0 -11193.771 -6970.1057 55194.375 1402 0 -11194.361 0 -11194.361 -2267.5882 54868.344 Loop time of 25.8624 on 1 procs for 1000 steps with 3334 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -11193.7707729 -11194.3605777 -11194.3605777 Force two-norm initial, final = 250.873 0.00147701 Force max component initial, final = 202.421 0.000704022 Final line search alpha, max atom move = 0.34785 0.000244894 Iterations, force evaluations = 1000 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.976 | 24.976 | 24.976 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19202 | 0.19202 | 0.19202 | 0.0 | 0.74 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6938 | | | 2.68 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19011 ave 19011 max 19011 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: 586424 ave 586424 max 586424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586424 Ave neighs/atom = 175.892 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 19 38 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 10.5 | 10.5 | 10.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11194.361 0 -11194.361 -2267.5882 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: 19011 ave 19011 max 19011 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: 586536 ave 586536 max 586536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586536 Ave neighs/atom = 175.926 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) = 10.5 | 10.5 | 10.5 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 -11194.361 -11194.361 82.696737 165.46751 4.0097819 -2267.5882 -2267.5882 0.014011395 -6802.7992 0.02044443 2.5980849 327.28543 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 3334 ave 3334 max 3334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19011 ave 19011 max 19011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 293268 ave 293268 max 293268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 586536 ave 586536 max 586536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 586536 Ave neighs/atom = 175.926 Neighbor list builds = 0 Dangerous builds = 0 3334 -11194.3605777117 eV 2.59808488160117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:36