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 = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -67.2082 0) to (33.6023 67.2082 3.56184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9082 4.9082 3.56184 Created 713 atoms create_atoms CPU = 0.000350952 secs 713 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9082 4.9082 3.56184 Created 713 atoms create_atoms CPU = 0.000221014 secs 713 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1420 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 5.941 | 5.941 | 5.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5508.2822 0 -5508.2822 12040.568 34 0 -5568.9581 0 -5568.9581 -601.82748 Loop time of 0.313966 on 1 procs for 34 steps with 1420 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5508.28223457 -5568.95339175 -5568.95806945 Force two-norm initial, final = 55.9391 0.328574 Force max component initial, final = 15.5117 0.113031 Final line search alpha, max atom move = 1 0.113031 Iterations, force evaluations = 34 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30203 | 0.30203 | 0.30203 | 0.0 | 96.20 Neigh | 0.005913 | 0.005913 | 0.005913 | 0.0 | 1.88 Comm | 0.0040176 | 0.0040176 | 0.0040176 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002006 | | | 0.64 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11846 ave 11846 max 11846 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: 317106 ave 317106 max 317106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317106 Ave neighs/atom = 223.314 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -5568.9581 0 -5568.9581 -601.82748 16087.735 37 0 -5569.0046 0 -5569.0046 -1069.0319 16091.854 Loop time of 0.033417 on 1 procs for 3 steps with 1420 atoms 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5568.95806945 -5569.00305228 -5569.00461812 Force two-norm initial, final = 33.4123 3.61007 Force max component initial, final = 24.5719 3.55611 Final line search alpha, max atom move = 9.69862e-05 0.000344893 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031998 | 0.031998 | 0.031998 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001052 | | | 3.15 Nlocal: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11829 ave 11829 max 11829 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: 317142 ave 317142 max 317142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317142 Ave neighs/atom = 223.339 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.079 | 6.079 | 6.079 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5569.0046 0 -5569.0046 -1069.0319 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11829 ave 11829 max 11829 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: 317156 ave 317156 max 317156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317156 Ave neighs/atom = 223.349 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) = 6.079 | 6.079 | 6.079 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 -5569.0046 -5569.0046 33.544841 134.41631 3.5688506 -1069.0319 -1069.0319 50.730925 -3612.5859 354.75922 2.228635 362.66529 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1420 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: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11829 ave 11829 max 11829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158578 ave 158578 max 158578 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 317156 ave 317156 max 317156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 317156 Ave neighs/atom = 223.349 Neighbor list builds = 0 Dangerous builds = 0 1420 -5569.00461812397 eV 2.22863500799144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00