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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -62.1305 0) to (31.0634 62.1305 3.61105) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03731 5.03731 3.61105 Created 594 atoms create_atoms CPU = 0.000226021 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03731 5.03731 3.61105 Created 594 atoms create_atoms CPU = 0.000123024 secs 594 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 25 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4815.5618 0 -4815.5618 15680.748 40 0 -4886.0709 0 -4886.0709 -1129.7646 Loop time of 0.580469 on 1 procs for 40 steps with 1180 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4815.5618464 -4886.06627772 -4886.07090807 Force two-norm initial, final = 56.0349 0.283794 Force max component initial, final = 15.5289 0.0319491 Final line search alpha, max atom move = 1 0.0319491 Iterations, force evaluations = 40 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56309 | 0.56309 | 0.56309 | 0.0 | 97.01 Neigh | 0.010289 | 0.010289 | 0.010289 | 0.0 | 1.77 Comm | 0.0050662 | 0.0050662 | 0.0050662 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00202 | | | 0.35 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13740 ave 13740 max 13740 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: 447448 ave 447448 max 447448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447448 Ave neighs/atom = 379.193 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -4886.0709 0 -4886.0709 -1129.7646 13938.556 43 0 -4886.1125 0 -4886.1125 -1760.0721 13943.637 Loop time of 0.056289 on 1 procs for 3 steps with 1180 atoms 106.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4886.07090807 -4886.11147737 -4886.11252391 Force two-norm initial, final = 28.4016 4.23335 Force max component initial, final = 20.7995 4.12016 Final line search alpha, max atom move = 0.00015153 0.000624329 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054906 | 0.054906 | 0.054906 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009985 | | | 1.77 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13719 ave 13719 max 13719 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: 447552 ave 447552 max 447552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447552 Ave neighs/atom = 379.281 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.464 | 6.464 | 6.464 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4886.1125 0 -4886.1125 -1760.0721 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 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: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13733 ave 13733 max 13733 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: 447536 ave 447536 max 447536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447536 Ave neighs/atom = 379.268 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) = 6.464 | 6.464 | 6.464 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 -4886.1125 -4886.1125 31.010643 124.26096 3.6185168 -1760.0721 -1760.0721 105.17669 -5859.7939 474.40087 2.2820244 270.99312 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1180 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 | | 1.907e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13733 ave 13733 max 13733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223768 ave 223768 max 223768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 447536 ave 447536 max 447536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 447536 Ave neighs/atom = 379.268 Neighbor list builds = 0 Dangerous builds = 0 1180 -4886.11252391231 eV 2.28202436379481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00