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 = 2.8553246 2.8553246 2.8553246 Created orthogonal box = (0.0000000 -33.784657 0.0000000) to (41.377585 33.784657 6.9940884) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7288668 4.3437416 4.6627256 Created 835 atoms using lattice units in orthogonal box = (0.0000000 -33.784657 0.0000000) to (41.377585 33.784657 6.9940884) create_atoms CPU = 0.004 seconds 835 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7288668 4.3437416 4.6627256 Created 841 atoms using lattice units in orthogonal box = (0.0000000 -33.784657 0.0000000) to (41.377585 33.784657 6.9940884) create_atoms CPU = 0.004 seconds 841 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1676 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_737567242631_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.533 | 5.533 | 5.533 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5501.1182 0 -5501.1182 193158.94 138 0 -6861.8398 0 -6861.8398 4395.8596 Loop time of 6.50094 on 1 procs for 138 steps with 1676 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 = -5501.11819876804 -6861.8341017262 -6861.8398167458 Force two-norm initial, final = 1924.3830 0.33460695 Force max component initial, final = 333.92630 0.11833212 Final line search alpha, max atom move = 1.0000000 0.11833212 Iterations, force evaluations = 138 262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3475 | 6.3475 | 6.3475 | 0.0 | 97.64 Neigh | 0.065909 | 0.065909 | 0.065909 | 0.0 | 1.01 Comm | 0.040594 | 0.040594 | 0.040594 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04694 | | | 0.72 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6586.00 ave 6586 max 6586 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: 229162.0 ave 229162 max 229162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229162 Ave neighs/atom = 136.73150 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.536 | 5.536 | 5.536 Mbytes Step Temp E_pair E_mol TotEng Press Volume 138 0 -6861.8398 0 -6861.8398 4395.8596 19554.457 143 0 -6862.0516 0 -6862.0516 -1.9411492 19604.893 Loop time of 0.200889 on 1 procs for 5 steps with 1676 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6861.83981674581 -6862.05124926688 -6862.05164536357 Force two-norm initial, final = 121.43197 0.50101081 Force max component initial, final = 116.70987 0.10930730 Final line search alpha, max atom move = 0.00016050246 1.7544090e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19487 | 0.19487 | 0.19487 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004747 | | | 2.36 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024.00 ave 7024 max 7024 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: 229038.0 ave 229038 max 229038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229038 Ave neighs/atom = 136.65752 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.674 | 5.674 | 5.674 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6862.0516 0 -6862.0516 -1.9411492 Loop time of 6.495e-06 on 1 procs for 0 steps with 1676 atoms 169.4% 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 | | 6.495e-06 | | |100.00 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024.00 ave 7024 max 7024 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: 228790.0 ave 228790 max 228790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228790 Ave neighs/atom = 136.50955 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.674 | 5.674 | 5.674 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 -6862.0516 -6862.0516 41.36941 67.826487 6.9869208 -1.9411492 -1.9411492 1.1630564 -3.3996937 -3.5868101 2.2160931 1403.6934 Loop time of 6.906e-06 on 1 procs for 0 steps with 1676 atoms 289.6% 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 | | 6.906e-06 | | |100.00 Nlocal: 1676.00 ave 1676 max 1676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7024.00 ave 7024 max 7024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114395.0 ave 114395 max 114395 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 228790.0 ave 228790 max 228790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 228790 Ave neighs/atom = 136.50955 Neighbor list builds = 0 Dangerous builds = 0 1676 -6862.05164536357 eV 2.21609308337093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07