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 = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -51.3188 0) to (36.2854 51.3188 5.08097) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69182 4.52782 5.08097 Created 819 atoms create_atoms CPU = 0.000504017 secs 819 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69182 4.52782 5.08097 Created 819 atoms create_atoms CPU = 0.000344038 secs 819 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 30 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 1624 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5620.3374 0 -5620.3374 16992.112 40 0 -5683.6231 0 -5683.6231 -167.73275 Loop time of 0.932854 on 1 procs for 40 steps with 1624 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5620.33742646 -5683.61820533 -5683.62308926 Force two-norm initial, final = 69.2265 0.23354 Force max component initial, final = 10.1304 0.0361515 Final line search alpha, max atom move = 1 0.0361515 Iterations, force evaluations = 40 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92195 | 0.92195 | 0.92195 | 0.0 | 98.83 Neigh | 0.003895 | 0.003895 | 0.003895 | 0.0 | 0.42 Comm | 0.0040591 | 0.0040591 | 0.0040591 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002953 | | | 0.32 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7305 ave 7305 max 7305 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: 215234 ave 215234 max 215234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215234 Ave neighs/atom = 132.533 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) = 5.518 | 5.518 | 5.518 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -5683.6231 0 -5683.6231 -167.73275 18922.775 41 0 -5683.6263 0 -5683.6263 -792.28948 18931.624 Loop time of 0.0362761 on 1 procs for 1 steps with 1624 atoms 110.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5683.62308926 -5683.62308926 -5683.62632015 Force two-norm initial, final = 13.2721 3.32066 Force max component initial, final = 13.2584 3.30767 Final line search alpha, max atom move = 7.54237e-05 0.000249476 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035772 | 0.035772 | 0.035772 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003736 | | | 1.03 Nlocal: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 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: 215152 ave 215152 max 215152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215152 Ave neighs/atom = 132.483 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 5.655 | 5.655 | 5.655 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5683.6263 0 -5683.6263 -792.28948 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 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: 215148 ave 215148 max 215148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215148 Ave neighs/atom = 132.48 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) = 5.655 | 5.655 | 5.655 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 -5683.6263 -5683.6263 36.303075 102.6377 5.0808638 -792.28948 -792.28948 -15.026474 -2081.9211 -279.92082 2.4030139 509.24685 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1624 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: 1624 ave 1624 max 1624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7294 ave 7294 max 7294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107574 ave 107574 max 107574 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215148 ave 215148 max 215148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215148 Ave neighs/atom = 132.48 Neighbor list builds = 0 Dangerous builds = 0 1624 -5683.62632015191 eV 2.40301393225129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01