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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -51.887705 0.0000000) to (36.690148 51.887705 4.0766831) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9826127 4.8044171 4.0766831 Created 648 atoms using lattice units in orthogonal box = (0.0000000 -51.887705 0.0000000) to (36.690148 51.887705 4.0766831) create_atoms CPU = 0.006 seconds 648 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9826127 4.8044171 4.0766831 Created 650 atoms using lattice units in orthogonal box = (0.0000000 -51.887705 0.0000000) to (36.690148 51.887705 4.0766831) create_atoms CPU = 0.005 seconds 650 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 24 1 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1290 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_331285495617_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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.887 | 5.887 | 5.887 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4577.3009 0 -4577.3009 42646.278 106 0 -4990.0967 0 -4990.0967 -3055.1439 Loop time of 6.56841 on 1 procs for 106 steps with 1290 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 = -4577.30089685313 -4990.09202466331 -4990.09669264655 Force two-norm initial, final = 603.86083 0.29225109 Force max component initial, final = 197.00751 0.045906481 Final line search alpha, max atom move = 1.0000000 0.045906481 Iterations, force evaluations = 106 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3374 | 6.3374 | 6.3374 | 0.0 | 96.48 Neigh | 0.15109 | 0.15109 | 0.15109 | 0.0 | 2.30 Comm | 0.048989 | 0.048989 | 0.048989 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03097 | | | 0.47 Nlocal: 1290.00 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10952.0 ave 10952 max 10952 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: 308568.0 ave 308568 max 308568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308568 Ave neighs/atom = 239.20000 Neighbor list builds = 4 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.888 | 5.888 | 5.888 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106 0 -4990.0967 0 -4990.0967 -3055.1439 15522.114 111 0 -4990.3181 0 -4990.3181 31.96881 15493.318 Loop time of 0.284003 on 1 procs for 5 steps with 1290 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4990.09669264652 -4990.31804080398 -4990.31814930918 Force two-norm initial, final = 113.58916 0.80098328 Force max component initial, final = 101.87567 0.58593351 Final line search alpha, max atom move = 0.00046322289 0.00027141782 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27647 | 0.27647 | 0.27647 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017891 | 0.0017891 | 0.0017891 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005748 | | | 2.02 Nlocal: 1290.00 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10938.0 ave 10938 max 10938 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: 310280.0 ave 310280 max 310280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310280 Ave neighs/atom = 240.52713 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.025 | 6.025 | 6.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4990.3181 0 -4990.3181 31.96881 Loop time of 6.415e-06 on 1 procs for 0 steps with 1290 atoms 187.1% 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 | | 6.415e-06 | | |100.00 Nlocal: 1290.00 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10938.0 ave 10938 max 10938 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: 311012.0 ave 311012 max 311012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311012 Ave neighs/atom = 241.09457 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 9 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 6.025 | 6.025 | 6.025 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 -4990.3181 -4990.3181 36.757065 103.76753 4.0620205 31.96881 31.96881 -5.584555 60.587258 40.903726 2.3322864 656.83755 Loop time of 7.136e-06 on 1 procs for 0 steps with 1290 atoms 238.2% 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 | | 7.136e-06 | | |100.00 Nlocal: 1290.00 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10938.0 ave 10938 max 10938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155506.0 ave 155506 max 155506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311012.0 ave 311012 max 311012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311012 Ave neighs/atom = 241.09457 Neighbor list builds = 0 Dangerous builds = 0 1290 -4990.31814930918 eV 2.33228640394348 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07