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 = 3.6149602 3.6149602 3.6149602 Created orthogonal box = (0.0000000 -61.772466 0.0000000) to (30.886233 61.772466 3.6149602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6540899 4.6540899 3.6149602 Created 584 atoms using lattice units in orthogonal box = (0.0000000 -61.772466 0.0000000) to (30.886233 61.772466 3.6149602) create_atoms CPU = 0.001 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6540899 4.6540899 3.6149602 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -61.772466 0.0000000) to (30.886233 61.772466 3.6149602) create_atoms CPU = 0.001 seconds 586 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 8 30 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 8.395337773223552 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1170 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_950828638160_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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3968.454 0 -3968.454 37723.256 43 0 -4129.2191 0 -4129.2191 10773.162 Loop time of 0.920697 on 1 procs for 43 steps with 1170 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 = -3968.45402443337 -4129.21532117767 -4129.21907826688 Force two-norm initial, final = 210.39805 0.21387719 Force max component initial, final = 59.693350 0.054089804 Final line search alpha, max atom move = 1.0000000 0.054089804 Iterations, force evaluations = 43 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87714 | 0.87714 | 0.87714 | 0.0 | 95.27 Neigh | 0.029128 | 0.029128 | 0.029128 | 0.0 | 3.16 Comm | 0.0089171 | 0.0089171 | 0.0089171 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00551 | | | 0.60 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082.0 ave 11082 max 11082 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: 233968.0 ave 233968 max 233968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233968 Ave neighs/atom = 199.97265 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -4129.2191 0 -4129.2191 10773.162 13794.101 54 0 -4129.8578 0 -4129.8578 -204.39214 13900.855 Loop time of 0.186112 on 1 procs for 11 steps with 1170 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 = -4129.21907826688 -4129.85731887339 -4129.85781780597 Force two-norm initial, final = 174.38336 3.2800707 Force max component initial, final = 147.65238 2.6368997 Final line search alpha, max atom move = 0.00044013204 0.0011605840 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16584 | 0.16584 | 0.16584 | 0.0 | 89.11 Neigh | 0.013297 | 0.013297 | 0.013297 | 0.0 | 7.14 Comm | 0.0014252 | 0.0014252 | 0.0014252 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005553 | | | 2.98 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082.0 ave 11082 max 11082 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: 233512.0 ave 233512 max 233512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233512 Ave neighs/atom = 199.58291 Neighbor list builds = 1 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.620 | 5.620 | 5.620 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4129.8578 0 -4129.8578 -204.39214 Loop time of 1.973e-06 on 1 procs for 0 steps with 1170 atoms 152.1% 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 | | 1.973e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082.0 ave 11082 max 11082 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: 233472.0 ave 233472 max 233472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233472 Ave neighs/atom = 199.54872 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.395337773223552 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) = 5.620 | 5.620 | 5.620 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 -4129.8578 -4129.8578 30.875439 124.78542 3.6079834 -204.39214 -204.39214 -165.18858 -144.65217 -303.33565 2.2859979 476.16667 Loop time of 2.042e-06 on 1 procs for 0 steps with 1170 atoms 293.8% 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 | | 2.042e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082.0 ave 11082 max 11082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116736.0 ave 116736 max 116736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233472.0 ave 233472 max 233472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233472 Ave neighs/atom = 199.54872 Neighbor list builds = 0 Dangerous builds = 0 1170 -4129.85781780597 eV 2.28599788438726 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01