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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -47.8221 0) to (33.8128 47.8221 5.1564) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.29075 6.11632 5.1564 Created 693 atoms create_atoms CPU = 0.000576973 secs 693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.29075 6.11632 5.1564 Created 693 atoms create_atoms CPU = 0.000463963 secs 693 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 23 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1373 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.9 | 5.9 | 5.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5249.5349 0 -5249.5349 17269.222 204 0 -5337.6646 0 -5337.6646 -1638.5743 Loop time of 2.15091 on 1 procs for 204 steps with 1373 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 = -5249.53493533 -5337.65951116 -5337.66458839 Force two-norm initial, final = 88.2215 0.315167 Force max component initial, final = 14.5108 0.0788055 Final line search alpha, max atom move = 0.75948 0.0598512 Iterations, force evaluations = 204 395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0931 | 2.0931 | 2.0931 | 0.0 | 97.31 Neigh | 0.022561 | 0.022561 | 0.022561 | 0.0 | 1.05 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01288 | | | 0.60 Nlocal: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9030 ave 9030 max 9030 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: 307086 ave 307086 max 307086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307086 Ave neighs/atom = 223.661 Neighbor list builds = 3 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 : 204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.903 | 5.903 | 5.903 Mbytes Step Temp E_pair E_mol TotEng Press Volume 204 0 -5337.6646 0 -5337.6646 -1638.5743 16675.786 208 0 -5337.8264 0 -5337.8264 -4608.4207 16705.483 Loop time of 0.0366559 on 1 procs for 4 steps with 1373 atoms 109.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5337.66458839 -5337.82572959 -5337.82642079 Force two-norm initial, final = 102.557 1.64798 Force max component initial, final = 101.434 1.58395 Final line search alpha, max atom move = 0.000144856 0.000229446 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035271 | 0.035271 | 0.035271 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001043 | | | 2.85 Nlocal: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9042 ave 9042 max 9042 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: 307278 ave 307278 max 307278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307278 Ave neighs/atom = 223.8 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.041 | 6.041 | 6.041 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5337.8264 0 -5337.8264 -4608.4207 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1373 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: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9054 ave 9054 max 9054 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: 307036 ave 307036 max 307036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307036 Ave neighs/atom = 223.624 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) = 6.041 | 6.041 | 6.041 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 -5337.8264 -5337.8264 33.913251 95.644261 5.1502783 -4608.4207 -4608.4207 152.36406 -13951.155 -26.470815 2.3217549 1319.3214 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1373 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: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9054 ave 9054 max 9054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153518 ave 153518 max 153518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 307036 ave 307036 max 307036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307036 Ave neighs/atom = 223.624 Neighbor list builds = 0 Dangerous builds = 0 1373 -5337.82642078704 eV 2.32175486475144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02