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 = 3.6063 3.6063 3.6063 Created orthogonal box = (0 -47.8466 0) to (16.9151 47.8466 5.10008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15093 5.43671 5.10008 Created 358 atoms create_atoms CPU = 0.000360966 secs 358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15093 5.43671 5.10008 Created 358 atoms create_atoms CPU = 0.000227928 secs 358 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 16 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 704 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.253 | 6.253 | 6.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2940.8837 0 -2940.8837 6836.9112 45 0 -2952.3277 0 -2952.3277 3137.3931 Loop time of 0.92682 on 1 procs for 45 steps with 704 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2940.88373102 -2952.32580436 -2952.32772785 Force two-norm initial, final = 24.3609 0.143815 Force max component initial, final = 4.33306 0.0135024 Final line search alpha, max atom move = 1 0.0135024 Iterations, force evaluations = 45 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91845 | 0.91845 | 0.91845 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063837 | 0.0063837 | 0.0063837 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001989 | | | 0.21 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11176 ave 11176 max 11176 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: 439252 ave 439252 max 439252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 439252 Ave neighs/atom = 623.938 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.253 | 6.253 | 6.253 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2952.3277 0 -2952.3277 3137.3931 8255.2816 46 0 -2952.3304 0 -2952.3304 3658.0851 8252.7916 Loop time of 0.035696 on 1 procs for 1 steps with 704 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2952.32772785 -2952.32772785 -2952.33037343 Force two-norm initial, final = 9.05843 0.781084 Force max component initial, final = 8.30447 0.710093 Final line search alpha, max atom move = 0.000120417 8.55073e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035096 | 0.035096 | 0.035096 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000411 | | | 1.15 Nlocal: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 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: 437872 ave 437872 max 437872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437872 Ave neighs/atom = 621.977 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 3 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 6.388 | 6.388 | 6.388 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2952.3304 0 -2952.3304 3658.0851 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 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: 437856 ave 437856 max 437856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437856 Ave neighs/atom = 621.955 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) = 6.388 | 6.388 | 6.388 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 -2952.3304 -2952.3304 16.918991 95.693233 5.0973588 3658.0851 3658.0851 137.88775 10779.892 56.475289 2.3814089 213.8151 Loop time of 9.53674e-07 on 1 procs for 0 steps with 704 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: 704 ave 704 max 704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10846 ave 10846 max 10846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 218928 ave 218928 max 218928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 437856 ave 437856 max 437856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 437856 Ave neighs/atom = 621.955 Neighbor list builds = 0 Dangerous builds = 0 704 -2952.33037343381 eV 2.38140892500518 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01