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 = 2.86 2.86 2.86 Created orthogonal box = (0 -28.8874 0) to (20.4245 28.8874 4.04465) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.60432 4.53091 4.04465 Created 206 atoms create_atoms CPU = 0.000253916 secs 206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.60432 4.53091 4.04465 Created 206 atoms create_atoms CPU = 9.10759e-05 secs 206 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 8 22 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 5.44 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 404 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 8 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -580.75003 0 -580.75003 21375.836 43 0 -607.89639 0 -607.89639 -1235.0533 Loop time of 0.022464 on 1 procs for 43 steps with 404 atoms 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -580.75003271 -607.895950325 -607.896391284 Force two-norm initial, final = 49.727 0.0856516 Force max component initial, final = 14.356 0.0154232 Final line search alpha, max atom move = 1 0.0154232 Iterations, force evaluations = 43 77 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020753 | 0.020753 | 0.020753 | 0.0 | 92.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 4.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007284 | | | 3.24 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2171 ave 2171 max 2171 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: 23196 ave 23196 max 23196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23196 Ave neighs/atom = 57.4158 Neighbor list builds = 0 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -607.89639 0 -607.89639 -1235.0533 4772.7775 45 0 -607.89775 0 -607.89775 -1717.6701 4774.5082 Loop time of 0.00164914 on 1 procs for 2 steps with 404 atoms 606.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -607.896391284 -607.897562395 -607.897751697 Force two-norm initial, final = 3.42077 0.0885559 Force max component initial, final = 3.36174 0.0147868 Final line search alpha, max atom move = 0.000581324 8.5959e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 84.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 3.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001988 | | | 12.06 Nlocal: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 57.6832 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 = 5.44 ghost atom cutoff = 5.44 binsize = 2.72, bins = 8 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.44 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -607.89775 0 -607.89775 -1717.6701 Loop time of 9.53674e-07 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 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: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 57.6832 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) = 4.569 | 4.569 | 4.569 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 -607.89775 -607.89775 20.439589 57.774885 4.0431271 -1717.6701 -1717.6701 -1.5531708 -5152.5281 1.0710365 2.2812182 356.97097 Loop time of 1.19209e-06 on 1 procs for 0 steps with 404 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: 404 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2179 ave 2179 max 2179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11652 ave 11652 max 11652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23304 ave 23304 max 23304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23304 Ave neighs/atom = 57.6832 Neighbor list builds = 0 Dangerous builds = 0 404 -607.89775169693 eV 2.28121816020127 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00