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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0.0000000 -52.893103 0.0000000) to (24.932141 52.893103 5.7198254) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2488718 6.4951475 5.7198254 Created 462 atoms using lattice units in orthogonal box = (0.0000000 -52.893103 0.0000000) to (24.932141 52.893103 5.7198254) create_atoms CPU = 0.001 seconds 462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2488718 6.4951475 5.7198254 Created 462 atoms using lattice units in orthogonal box = (0.0000000 -52.893103 0.0000000) to (24.932141 52.893103 5.7198254) create_atoms CPU = 0.001 seconds 462 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 22 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 896 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_722733117926_000#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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.414 | 5.414 | 5.414 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2951.8339 0 -2951.8339 -4513.7129 63 0 -2959.621 0 -2959.621 -9029.6109 Loop time of 1.45905 on 1 procs for 63 steps with 896 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2951.83392434275 -2959.61943875586 -2959.62098010876 Force two-norm initial, final = 5.8789152 0.076510108 Force max component initial, final = 1.2012717 0.0084986955 Final line search alpha, max atom move = 1.0000000 0.0084986955 Iterations, force evaluations = 63 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4474 | 1.4474 | 1.4474 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065715 | 0.0065715 | 0.0065715 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005058 | | | 0.35 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7184.00 ave 7184 max 7184 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: 218776.0 ave 218776 max 218776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218776 Ave neighs/atom = 244.16964 Neighbor list builds = 0 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.416 | 5.416 | 5.416 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -2959.621 0 -2959.621 -9029.6109 15085.906 69 0 -2959.9748 0 -2959.9748 -1548.6564 14955.139 Loop time of 0.113908 on 1 procs for 6 steps with 896 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 = -2959.62098010874 -2959.97478669139 -2959.97480001143 Force two-norm initial, final = 113.96502 0.30078049 Force max component initial, final = 82.492787 0.21538132 Final line search alpha, max atom move = 0.0045215240 0.00097385181 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11151 | 0.11151 | 0.11151 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00046972 | 0.00046972 | 0.00046972 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00193 | | | 1.69 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7214.00 ave 7214 max 7214 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: 218744.0 ave 218744 max 218744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218744 Ave neighs/atom = 244.13393 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.567 | 5.567 | 5.567 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2959.9748 0 -2959.9748 -1548.6564 Loop time of 1.718e-06 on 1 procs for 0 steps with 896 atoms 116.4% 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 | | 1.718e-06 | | |100.00 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 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: 219824.0 ave 219824 max 219824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219824 Ave neighs/atom = 245.33929 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 5 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.567 | 5.567 | 5.567 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 -2959.9748 -2959.9748 24.828189 105.78621 5.6939858 -1548.6564 -1548.6564 4.3980495 -4673.3373 22.970029 2.6561714 619.61199 Loop time of 1.669e-06 on 1 procs for 0 steps with 896 atoms 179.7% 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 | | 1.669e-06 | | |100.00 Nlocal: 896.000 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109912.0 ave 109912 max 109912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219824.0 ave 219824 max 219824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219824 Ave neighs/atom = 245.33929 Neighbor list builds = 0 Dangerous builds = 0 896 -2959.97480001143 eV 2.65617135927598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02