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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -51.480322 0.0000000) to (36.402085 51.480322 5.0973115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7101310 4.5423814 5.0973115 Created 816 atoms using lattice units in orthogonal box = (0.0000000 -51.480322 0.0000000) to (36.402085 51.480322 5.0973115) create_atoms CPU = 0.002 seconds 816 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7101310 4.5423814 5.0973115 Created 824 atoms using lattice units in orthogonal box = (0.0000000 -51.480322 0.0000000) to (36.402085 51.480322 5.0973115) create_atoms CPU = 0.001 seconds 824 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1640 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_492310898779_001#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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.110 | 5.110 | 5.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6062.7323 0 -6062.7323 156227 178 0 -6949.6986 0 -6949.6986 9939.0703 Loop time of 19.8839 on 1 procs for 178 steps with 1640 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6062.73226878033 -6949.69230561275 -6949.69861956024 Force two-norm initial, final = 1711.5714 0.22989973 Force max component initial, final = 440.03175 0.030558617 Final line search alpha, max atom move = 1.0000000 0.030558617 Iterations, force evaluations = 178 311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.783 | 19.783 | 19.783 | 0.0 | 99.49 Neigh | 0.039296 | 0.039296 | 0.039296 | 0.0 | 0.20 Comm | 0.028699 | 0.028699 | 0.028699 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03245 | | | 0.16 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6358.00 ave 6358 max 6358 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: 126512.0 ave 126512 max 126512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126512 Ave neighs/atom = 77.141463 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press Volume 178 0 -6949.6986 0 -6949.6986 9939.0703 19104.632 187 0 -6950.4477 0 -6950.4477 -241.63138 19223.704 Loop time of 0.566238 on 1 procs for 9 steps with 1640 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 = -6949.69861956026 -6950.44240136766 -6950.44767919954 Force two-norm initial, final = 230.16767 5.0616245 Force max component initial, final = 170.62704 3.1355214 Final line search alpha, max atom move = 5.4049222e-05 0.00016947250 Iterations, force evaluations = 9 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56261 | 0.56261 | 0.56261 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005409 | 0.0005409 | 0.0005409 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003087 | | | 0.55 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6307.00 ave 6307 max 6307 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: 125724.0 ave 125724 max 125724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125724 Ave neighs/atom = 76.660976 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.249 | 5.249 | 5.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6950.4477 0 -6950.4477 -241.63138 Loop time of 2.438e-06 on 1 procs for 0 steps with 1640 atoms 164.1% 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 | | 2.438e-06 | | |100.00 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306.00 ave 6306 max 6306 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: 125528.0 ave 125528 max 125528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125528 Ave neighs/atom = 76.541463 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 ghost atom cutoff = 6 binsize = 3, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.249 | 5.249 | 5.249 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 -6950.4477 -6950.4477 36.236787 103.79891 5.1108672 -241.63138 -241.63138 -210.13601 -263.45388 -251.30424 2.3767478 1700.8754 Loop time of 2.497e-06 on 1 procs for 0 steps with 1640 atoms 280.3% 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 | | 2.497e-06 | | |100.00 Nlocal: 1640.00 ave 1640 max 1640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6306.00 ave 6306 max 6306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62764.0 ave 62764 max 62764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125528.0 ave 125528 max 125528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125528 Ave neighs/atom = 76.541463 Neighbor list builds = 0 Dangerous builds = 0 1640 -6950.44767919954 eV 2.37674777385791 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20