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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -35.0718 0) to (17.5345 35.0718 2.88265) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.31733 3.31733 2.88265 Created 149 atoms create_atoms CPU = 0.000172138 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.31733 3.31733 2.88265 Created 149 atoms create_atoms CPU = 4.60148e-05 secs 149 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 = 5 17 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 292 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 = 5 17 1 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) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1104.5175 0 -1104.5175 8382.6019 61 0 -1126.4737 0 -1126.4737 -13478.946 Loop time of 0.17461 on 1 procs for 61 steps with 292 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1104.51751232 -1126.47257798 -1126.47369623 Force two-norm initial, final = 35.27 0.134094 Force max component initial, final = 10.6946 0.0157646 Final line search alpha, max atom move = 1 0.0157646 Iterations, force evaluations = 61 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16878 | 0.16878 | 0.16878 | 0.0 | 96.66 Neigh | 0.0016119 | 0.0016119 | 0.0016119 | 0.0 | 0.92 Comm | 0.0030971 | 0.0030971 | 0.0030971 | 0.0 | 1.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001121 | | | 0.64 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 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: 68172 ave 68172 max 68172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68172 Ave neighs/atom = 233.466 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -1126.4737 0 -1126.4737 -13478.946 3545.4656 107 0 -1127.5585 0 -1127.5585 1808.8451 3512.6199 Loop time of 0.0641251 on 1 procs for 46 steps with 292 atoms 109.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1126.47369623 -1127.55741923 -1127.55851511 Force two-norm initial, final = 62.914 2.64059 Force max component initial, final = 61.9114 2.22893 Final line search alpha, max atom move = 0.000398393 0.000887988 Iterations, force evaluations = 46 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060074 | 0.060074 | 0.060074 | 0.0 | 93.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010817 | 0.0010817 | 0.0010817 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002969 | | | 4.63 Nlocal: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4755 ave 4755 max 4755 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: 68830 ave 68830 max 68830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68830 Ave neighs/atom = 235.719 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 = 5 17 1 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) = 4.603 | 4.603 | 4.603 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1127.5585 0 -1127.5585 1808.8451 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643 ave 4643 max 4643 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: 67866 ave 67866 max 67866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67866 Ave neighs/atom = 232.418 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) = 4.603 | 4.603 | 4.603 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 -1127.5585 -1127.5585 18.003677 70.143673 2.7815152 1808.8451 1808.8451 -1043.862 6812.9166 -342.51931 2.3622485 219.29576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 292 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: 292 ave 292 max 292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4643 ave 4643 max 4643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33933 ave 33933 max 33933 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67866 ave 67866 max 67866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67866 Ave neighs/atom = 232.418 Neighbor list builds = 0 Dangerous builds = 0 292 -1127.55851510726 eV 2.3622484828146 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00