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 = 3.1409628 3.1409628 3.1409628 Created orthogonal box = (0.0000000 -49.463932 0.0000000) to (30.290348 49.463932 7.6937562) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8855401 4.7868321 5.1291708 Created 742 atoms using lattice units in orthogonal box = (0.0000000 -49.463932 0.0000000) to (30.290348 49.463932 7.6937562) create_atoms CPU = 0.002 seconds 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8855401 4.7868321 5.1291708 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -49.463932 0.0000000) to (30.290348 49.463932 7.6937562) 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 18 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 11.54372 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_666830945336_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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.164 | 7.164 | 7.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8843.7918 0 -8843.7918 150347.05 345 0 -10020.684 0 -10020.684 19683.986 Loop time of 18.8144 on 1 procs for 345 steps with 1490 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 = -8843.79178568187 -10020.6741313804 -10020.6839473326 Force two-norm initial, final = 1112.7228 0.56549909 Force max component initial, final = 188.32506 0.17012493 Final line search alpha, max atom move = 0.52895860 0.089989046 Iterations, force evaluations = 345 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 97.54 Neigh | 0.31041 | 0.31041 | 0.31041 | 0.0 | 1.65 Comm | 0.090861 | 0.090861 | 0.090861 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06141 | | | 0.33 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11458.0 ave 11458 max 11458 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: 615024.0 ave 615024 max 615024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615024 Ave neighs/atom = 412.76779 Neighbor list builds = 9 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.165 | 7.165 | 7.165 Mbytes Step Temp E_pair E_mol TotEng Press Volume 345 0 -10020.684 0 -10020.684 19683.986 23054.798 350 0 -10021.798 0 -10021.798 0.40334742 23210.722 Loop time of 0.220239 on 1 procs for 5 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 = -10020.6839473326 -10021.7954717863 -10021.7984783613 Force two-norm initial, final = 510.75070 1.9098879 Force max component initial, final = 375.76756 1.3898178 Final line search alpha, max atom move = 3.9873922e-05 5.5417486e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21599 | 0.21599 | 0.21599 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00076296 | 0.00076296 | 0.00076296 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00349 | | | 1.58 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11462.0 ave 11462 max 11462 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: 615664.0 ave 615664 max 615664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615664 Ave neighs/atom = 413.19732 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.302 | 7.302 | 7.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10021.798 0 -10021.798 0.40334742 Loop time of 2.574e-06 on 1 procs for 0 steps with 1490 atoms 194.3% 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 | | 2.574e-06 | | |100.00 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11446.0 ave 11446 max 11446 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: 610830.0 ave 610830 max 610830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610830 Ave neighs/atom = 409.95302 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 = 11.54372 ghost atom cutoff = 11.54372 binsize = 5.77186, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.54372 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) = 7.302 | 7.302 | 7.302 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 -10021.798 -10021.798 30.403017 99.181217 7.697373 0.40334742 0.40334742 -69.221812 96.181243 -25.749389 2.5390416 4853.6129 Loop time of 2.64e-06 on 1 procs for 0 steps with 1490 atoms 227.3% 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 | | 2.64e-06 | | |100.00 Nlocal: 1490.00 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11446.0 ave 11446 max 11446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 305415.0 ave 305415 max 305415 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610830.0 ave 610830 max 610830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610830 Ave neighs/atom = 409.95302 Neighbor list builds = 0 Dangerous builds = 0 1490 -10021.7984783613 eV 2.53904156726376 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19