LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -62.298689 0.0000000) to (38.150000 62.298689 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4119048 4.4499064 5.1383093 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -62.298689 0.0000000) to (38.150000 62.298689 7.7074639) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4119048 4.4499064 5.1383093 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -62.298689 0.0000000) to (38.150000 62.298689 7.7074639) create_atoms CPU = 0.002 seconds 1182 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2358 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_380272712420_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.095 | 6.095 | 6.095 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14741.559 0 -14741.559 137873.82 63 0 -15983.931 0 -15983.931 15782.212 Loop time of 19.1428 on 1 procs for 63 steps with 2358 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14741.5585385733 -15983.9158177734 -15983.9308144746 Force two-norm initial, final = 782.74507 0.74809729 Force max component initial, final = 79.199402 0.044249837 Final line search alpha, max atom move = 0.59971998 0.026537511 Iterations, force evaluations = 63 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 99.73 Neigh | 0.021611 | 0.021611 | 0.021611 | 0.0 | 0.11 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01554 | | | 0.08 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8965.00 ave 8965 max 8965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320892.0 ave 320892 max 320892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320892 Ave neighs/atom = 136.08651 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.096 | 6.096 | 6.096 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -15983.931 0 -15983.931 15782.212 36636.582 72 0 -15986.564 0 -15986.564 -42.42743 36853.667 Loop time of 1.9181 on 1 procs for 9 steps with 2358 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15983.9308144746 -15986.5639606842 -15986.5640788894 Force two-norm initial, final = 765.11754 2.2775523 Force max component initial, final = 720.23873 1.2130358 Final line search alpha, max atom move = 0.00038793336 0.00047057705 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9109 | 1.9109 | 1.9109 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095768 | 0.00095768 | 0.00095768 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006257 | | | 0.33 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9175.00 ave 9175 max 9175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320280.0 ave 320280 max 320280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320280 Ave neighs/atom = 135.82697 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 ghost atom cutoff = 8 binsize = 4, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.234 | 6.234 | 6.234 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15986.564 0 -15986.564 -42.42743 Loop time of 2.199e-06 on 1 procs for 0 steps with 2358 atoms 227.4% 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 | | 2.199e-06 | | |100.00 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190.00 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319836.0 ave 319836 max 319836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319836 Ave neighs/atom = 135.63868 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 ghost atom cutoff = 8 binsize = 4, bins = 10 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.234 | 6.234 | 6.234 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 -15986.564 -15986.564 38.108835 125.57431 7.7011262 -42.42743 -42.42743 -52.678619 -43.582118 -31.021554 2.4091674 1217.9842 Loop time of 2.467e-06 on 1 procs for 0 steps with 2358 atoms 364.8% 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 | | 2.467e-06 | | |100.00 Nlocal: 2358.00 ave 2358 max 2358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9190.00 ave 9190 max 9190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159918.0 ave 159918 max 159918 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319836.0 ave 319836 max 319836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319836 Ave neighs/atom = 135.63868 Neighbor list builds = 0 Dangerous builds = 0 2358 -15986.5640788894 eV 2.40916735971557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22