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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0.0000000 -30.910847 0.0000000) to (15.455423 30.910847 2.8700001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7306194 3.7306194 2.8700001 Created 116 atoms using lattice units in orthogonal box = (0.0000000 -30.910847 0.0000000) to (15.455423 30.910847 2.8700001) create_atoms CPU = 0.001 seconds 116 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7306194 3.7306194 2.8700001 Created 117 atoms using lattice units in orthogonal box = (0.0000000 -30.910847 0.0000000) to (15.455423 30.910847 2.8700001) create_atoms CPU = 0.001 seconds 117 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 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 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 233 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_024705128470_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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -948.00107 0 -948.00107 44598.869 30 0 -989.34169 0 -989.34169 25437.474 Loop time of 0.118881 on 1 procs for 30 steps with 233 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -948.001065051516 -989.340733413933 -989.341686280133 Force two-norm initial, final = 78.632526 0.11383601 Force max component initial, final = 34.783093 0.029352532 Final line search alpha, max atom move = 1.0000000 0.029352532 Iterations, force evaluations = 30 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11392 | 0.11392 | 0.11392 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027501 | 0.0027501 | 0.0027501 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002208 | | | 1.86 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2277.00 ave 2277 max 2277 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: 15408.0 ave 15408 max 15408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15408 Ave neighs/atom = 66.128755 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -989.34169 0 -989.34169 25437.474 2742.229 52 0 -990.13822 0 -990.13822 -2.4681842 2783.8223 Loop time of 0.058752 on 1 procs for 22 steps with 233 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 = -989.341686280133 -990.137665627756 -990.138222287455 Force two-norm initial, final = 89.050065 0.68406543 Force max component initial, final = 81.942529 0.25857112 Final line search alpha, max atom move = 0.0011229157 0.00029035356 Iterations, force evaluations = 22 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050703 | 0.050703 | 0.050703 | 0.0 | 86.30 Neigh | 0.0027823 | 0.0027823 | 0.0027823 | 0.0 | 4.74 Comm | 0.0012442 | 0.0012442 | 0.0012442 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004022 | | | 6.85 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2252.00 ave 2252 max 2252 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: 15282.0 ave 15282 max 15282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15282 Ave neighs/atom = 65.587983 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -990.13822 0 -990.13822 -2.4681842 Loop time of 6.495e-06 on 1 procs for 0 steps with 233 atoms 200.2% 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 | | 6.495e-06 | | |100.00 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2252.00 ave 2252 max 2252 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: 15280.0 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 65.579399 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 = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 4.543 | 4.543 | 4.543 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 -990.13822 -990.13822 15.491381 63.12613 2.8467033 -2.4681842 -2.4681842 -78.411667 -76.600631 147.60775 2.3492923 188.96974 Loop time of 6.455e-06 on 1 procs for 0 steps with 233 atoms 154.9% 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 | | 6.455e-06 | | |100.00 Nlocal: 233.000 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2252.00 ave 2252 max 2252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7640.00 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15280.0 ave 15280 max 15280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15280 Ave neighs/atom = 65.579399 Neighbor list builds = 0 Dangerous builds = 0 233 -990.138198987455 eV 2.34929232178299 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00