LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03104 4.03104 4.03104 Created orthogonal box = (0 -61.4029 0) to (30.6995 61.4029 4.03104) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.29301 5.29301 4.03104 Created 466 atoms create_atoms CPU = 0.000268936 secs 466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.29301 5.29301 4.03104 Created 466 atoms create_atoms CPU = 0.000143051 secs 466 atoms in group lower Displacing atoms ... 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 32 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 916 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3060.282 0 -3060.282 -310.624 315 0 -3068.29 0 -3068.29 -5371.4264 Loop time of 1.59279 on 1 procs for 315 steps with 916 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3060.28202164 -3068.29002917 -3068.29002917 Force two-norm initial, final = 14.0707 5.73415e-06 Force max component initial, final = 3.51239 1.61489e-06 Final line search alpha, max atom move = 1 1.61489e-06 Iterations, force evaluations = 315 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5526 | 1.5526 | 1.5526 | 0.0 | 97.48 Neigh | 0.003288 | 0.003288 | 0.003288 | 0.0 | 0.21 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01339 | | | 0.84 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6799 ave 6799 max 6799 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: 120216 ave 120216 max 120216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120216 Ave neighs/atom = 131.24 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 : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.986 | 4.986 | 4.986 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315 0 -3068.29 0 -3068.29 -5371.4264 15197.304 1315 0 -3068.4119 0 -3068.4119 -1336.7568 15113.011 Loop time of 4.95633 on 1 procs for 1000 steps with 916 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3068.29002917 -3068.41193513 -3068.41193521 Force two-norm initial, final = 61.3349 0.0157168 Force max component initial, final = 46.519 0.0108178 Final line search alpha, max atom move = 0.316643 0.00342538 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.653 | 4.653 | 4.653 | 0.0 | 93.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069162 | 0.069162 | 0.069162 | 0.0 | 1.40 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2341 | | | 4.72 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6794 ave 6794 max 6794 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: 120212 ave 120212 max 120212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120212 Ave neighs/atom = 131.236 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 8 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 5.124 | 5.124 | 5.124 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3068.4119 0 -3068.4119 -1336.7568 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 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: 120300 ave 120300 max 120300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120300 Ave neighs/atom = 131.332 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.124 | 5.124 | 5.124 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 -3068.4119 -3068.4119 30.596852 122.80589 4.0221204 -1336.7568 -1336.7568 -1.1429973 -4008.5737 -0.55369813 2.4993356 620.42384 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6804 ave 6804 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60150 ave 60150 max 60150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120300 ave 120300 max 120300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120300 Ave neighs/atom = 131.332 Neighbor list builds = 0 Dangerous builds = 0 916 -3068.4119352055 eV 2.49933556245053 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06