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 -49.552060 0.0000000) to (30.344316 49.552060 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8942445 4.7953607 5.1383093 Created 742 atoms using lattice units in orthogonal box = (0.0000000 -49.552060 0.0000000) to (30.344316 49.552060 7.7074639) create_atoms CPU = 0.001 seconds 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8942445 4.7953607 5.1383093 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -49.552060 0.0000000) to (30.344316 49.552060 7.7074639) create_atoms CPU = 0.001 seconds 748 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 31 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1490 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_356501945107_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.695 | 4.695 | 4.695 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9216.4994 0 -9216.4994 160695.92 78 0 -10094.758 0 -10094.758 12978.912 Loop time of 6.19544 on 1 procs for 78 steps with 1490 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 = -9216.49943060485 -10094.7484631711 -10094.7581775743 Force two-norm initial, final = 632.38000 0.61921395 Force max component initial, final = 130.45390 0.17427432 Final line search alpha, max atom move = 0.97641692 0.17016440 Iterations, force evaluations = 78 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.167 | 6.167 | 6.167 | 0.0 | 99.54 Neigh | 0.0096455 | 0.0096455 | 0.0096455 | 0.0 | 0.16 Comm | 0.0076419 | 0.0076419 | 0.0076419 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01113 | | | 0.18 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304.00 ave 5304 max 5304 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: 95858.0 ave 95858 max 95858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95858 Ave neighs/atom = 64.334228 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.695 | 4.695 | 4.695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -10094.758 0 -10094.758 12978.912 23178.246 87 0 -10096.276 0 -10096.276 63.87491 23290.646 Loop time of 0.533802 on 1 procs for 9 steps with 1490 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 = -10094.7581775743 -10096.2758617638 -10096.2758966034 Force two-norm initial, final = 430.49428 2.0601506 Force max component initial, final = 418.01359 1.0640436 Final line search alpha, max atom move = 0.00092988396 0.00098943706 Iterations, force evaluations = 9 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52989 | 0.52989 | 0.52989 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052652 | 0.00052652 | 0.00052652 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003387 | | | 0.63 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5283.00 ave 5283 max 5283 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: 95478.0 ave 95478 max 95478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95478 Ave neighs/atom = 64.079195 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.833 | 4.833 | 4.833 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10096.276 0 -10096.276 63.87491 Loop time of 2.16e-06 on 1 procs for 0 steps with 1490 atoms 185.2% 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 | | 2.16e-06 | | |100.00 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5258.00 ave 5258 max 5258 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: 95372.0 ave 95372 max 95372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95372 Ave neighs/atom = 64.008054 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.833 | 4.833 | 4.833 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 -10096.276 -10096.276 30.298085 99.878241 7.696539 63.87491 63.87491 73.084632 59.366624 59.173473 2.4319381 1089.5088 Loop time of 1.891e-06 on 1 procs for 0 steps with 1490 atoms 158.6% 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 | | 1.891e-06 | | |100.00 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5258.00 ave 5258 max 5258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47686.0 ave 47686 max 47686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95372.0 ave 95372 max 95372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95372 Ave neighs/atom = 64.008054 Neighbor list builds = 0 Dangerous builds = 0 1490 -10096.2758966034 eV 2.43193805952473 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07