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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -42.298340 0.0000000) to (51.804675 42.298340 9.8787640) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5933223 6.1524859 6.5858426 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -42.298340 0.0000000) to (51.804675 42.298340 9.8787640) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5933223 6.1524859 6.5858426 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -42.298340 0.0000000) to (51.804675 42.298340 9.8787640) create_atoms CPU = 0.002 seconds 1323 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 13 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2616 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_140175748626_004#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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.61 | 15.61 | 15.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7140.1867 0 -7140.1867 16068.345 75 0 -7598.7246 0 -7598.7246 -3941.718 Loop time of 9.55272 on 1 procs for 75 steps with 2616 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7140.18672115224 -7598.71827885486 -7598.72457656125 Force two-norm initial, final = 334.14398 0.24953614 Force max component initial, final = 59.961972 0.014784150 Final line search alpha, max atom move = 1.0000000 0.014784150 Iterations, force evaluations = 75 128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3241 | 9.3241 | 9.3241 | 0.0 | 97.61 Neigh | 0.16745 | 0.16745 | 0.16745 | 0.0 | 1.75 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0239 | | | 0.25 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17334.0 ave 17334 max 17334 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: 1.73115e+06 ave 1.73115e+06 max 1.73115e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1731148 Ave neighs/atom = 661.75382 Neighbor list builds = 2 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 13 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -7598.7246 0 -7598.7246 -3941.718 43293.718 82 0 -7599.5212 0 -7599.5212 -26.684012 43063.373 Loop time of 0.7145 on 1 procs for 7 steps with 2616 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7598.7245765613 -7599.52098968342 -7599.52117183631 Force two-norm initial, final = 256.13178 1.3901601 Force max component initial, final = 234.69337 1.1148151 Final line search alpha, max atom move = 0.00048609509 0.00054190615 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70619 | 0.70619 | 0.70619 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001501 | 0.001501 | 0.001501 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006809 | | | 0.95 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17401.0 ave 17401 max 17401 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: 1.72892e+06 ave 1.72892e+06 max 1.72892e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1728920 Ave neighs/atom = 660.90214 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.13 | 15.13 | 15.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7599.5212 0 -7599.5212 -26.684012 Loop time of 2.515e-06 on 1 procs for 0 steps with 2616 atoms 198.8% 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 | | 2.515e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17457.0 ave 17457 max 17457 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: 1.73246e+06 ave 1.73246e+06 max 1.73246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732458 Ave neighs/atom = 662.25459 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 13 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.13 | 15.13 | 15.13 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 -7599.5212 -7599.5212 51.507734 84.435447 9.9017234 -26.684012 -26.684012 -16.957451 -41.397741 -21.696845 2.6448474 2756.8271 Loop time of 4.711e-06 on 1 procs for 0 steps with 2616 atoms 275.9% 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 | | 4.711e-06 | | |100.00 Nlocal: 2616.00 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17457.0 ave 17457 max 17457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 866229.0 ave 866229 max 866229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73246e+06 ave 1.73246e+06 max 1.73246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1732458 Ave neighs/atom = 662.25459 Neighbor list builds = 0 Dangerous builds = 0 2616 -7599.52117183631 eV 2.64484738303645 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11