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 = 3.6580991 3.6580991 3.6580991 Created orthogonal box = (0.0000000 -46.275359 0.0000000) to (11.567925 46.275359 3.6580991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6271701 4.6271701 3.6580991 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -46.275359 0.0000000) to (11.567925 46.275359 3.6580991) create_atoms CPU = 0.001 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6271701 4.6271701 3.6580991 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -46.275359 0.0000000) to (11.567925 46.275359 3.6580991) create_atoms CPU = 0.000 seconds 162 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 = 4 26 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 5 atoms, new total = 319 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_634187028437_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 = 4 26 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) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1211.9657 0 -1211.9657 28439.292 124 0 -1238.5139 0 -1238.5139 -1415.7886 Loop time of 0.535036 on 1 procs for 124 steps with 319 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 = -1211.96573121768 -1238.51270360765 -1238.51393314782 Force two-norm initial, final = 43.200535 0.12250741 Force max component initial, final = 11.522569 0.045024413 Final line search alpha, max atom move = 1.0000000 0.045024413 Iterations, force evaluations = 124 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52241 | 0.52241 | 0.52241 | 0.0 | 97.64 Neigh | 0.0024187 | 0.0024187 | 0.0024187 | 0.0 | 0.45 Comm | 0.00629 | 0.00629 | 0.00629 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00392 | | | 0.73 Nlocal: 319.000 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3851.00 ave 3851 max 3851 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: 42890.0 ave 42890 max 42890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42890 Ave neighs/atom = 134.45141 Neighbor list builds = 1 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 = 4 26 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 : 124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 124 0 -1238.5139 0 -1238.5139 -1415.7886 3916.4333 159 0 -1239.1779 0 -1239.1779 -4281.7698 3914.7736 Loop time of 0.0912701 on 1 procs for 35 steps with 319 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 = -1238.51393314782 -1239.1773357183 -1239.17788422716 Force two-norm initial, final = 41.820402 1.3980983 Force max component initial, final = 38.782153 1.0286313 Final line search alpha, max atom move = 0.00086214815 0.00088683261 Iterations, force evaluations = 35 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085838 | 0.085838 | 0.085838 | 0.0 | 94.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010139 | 0.0010139 | 0.0010139 | 0.0 | 1.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004418 | | | 4.84 Nlocal: 319.000 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3921.00 ave 3921 max 3921 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: 43106.0 ave 43106 max 43106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43106 Ave neighs/atom = 135.12853 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 = 4 26 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) = 4.592 | 4.592 | 4.592 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1239.1779 0 -1239.1779 -4281.7698 Loop time of 1.682e-06 on 1 procs for 0 steps with 319 atoms 178.4% 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 | | 1.682e-06 | | |100.00 Nlocal: 319.000 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3941.00 ave 3941 max 3941 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: 43604.0 ave 43604 max 43604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43604 Ave neighs/atom = 136.68966 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 = 4 26 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) = 4.592 | 4.592 | 4.592 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 -1239.1779 -1239.1779 11.322531 92.550718 3.7357974 -4281.7698 -4281.7698 156.58792 -13431.821 429.92362 2.2627061 192.70933 Loop time of 1.835e-06 on 1 procs for 0 steps with 319 atoms 218.0% 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 | | 1.835e-06 | | |100.00 Nlocal: 319.000 ave 319 max 319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3941.00 ave 3941 max 3941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21802.0 ave 21802 max 21802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43604.0 ave 43604 max 43604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43604 Ave neighs/atom = 136.68966 Neighbor list builds = 0 Dangerous builds = 0 319 -1194.06438619884 eV 2.26270614821632 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00