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 = 3.6084290 3.6084290 3.6084290 Created orthogonal box = (0.0000000 -47.871221 0.0000000) to (29.315016 47.871221 8.8388099) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3300029 5.4399115 5.8925399 Created 1048 atoms using lattice units in orthogonal box = (0.0000000 -47.871221 0.0000000) to (29.315016 47.871221 8.8388099) create_atoms CPU = 0.002 seconds 1048 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3300029 5.4399115 5.8925399 Created 1072 atoms using lattice units in orthogonal box = (0.0000000 -47.871221 0.0000000) to (29.315016 47.871221 8.8388099) create_atoms CPU = 0.001 seconds 1072 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 = 10 32 3 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 = 2120 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_549900287421_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 = 10 32 3 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) = 5.066 | 5.066 | 5.066 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8364.6583 0 -8364.6583 101465.01 252 0 -9014.8914 0 -9014.8914 8791.1645 Loop time of 31.1123 on 1 procs for 252 steps with 2120 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8364.65829062011 -9014.88399405952 -9014.89144044225 Force two-norm initial, final = 976.75886 0.32803282 Force max component initial, final = 210.22729 0.084792985 Final line search alpha, max atom move = 1.0000000 0.084792985 Iterations, force evaluations = 252 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.937 | 30.937 | 30.937 | 0.0 | 99.44 Neigh | 0.10321 | 0.10321 | 0.10321 | 0.0 | 0.33 Comm | 0.02811 | 0.02811 | 0.02811 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04389 | | | 0.14 Nlocal: 2120.00 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833.00 ave 5833 max 5833 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: 161008.0 ave 161008 max 161008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161008 Ave neighs/atom = 75.947170 Neighbor list builds = 7 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 = 10 32 3 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -9014.8914 0 -9014.8914 8791.1645 24807.81 258 0 -9015.4714 0 -9015.4714 106.38838 24933.909 Loop time of 0.547257 on 1 procs for 6 steps with 2120 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 = -9014.89144044222 -9015.46978253613 -9015.47138859003 Force two-norm initial, final = 253.87853 5.0127721 Force max component initial, final = 190.81147 4.6401625 Final line search alpha, max atom move = 7.4136650e-05 0.00034400610 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54442 | 0.54442 | 0.54442 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039417 | 0.00039417 | 0.00039417 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002438 | | | 0.45 Nlocal: 2120.00 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863.00 ave 5863 max 5863 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: 160388.0 ave 160388 max 160388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160388 Ave neighs/atom = 75.654717 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 = 10 33 3 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) = 5.214 | 5.214 | 5.214 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9015.4714 0 -9015.4714 106.38838 Loop time of 1.883e-06 on 1 procs for 0 steps with 2120 atoms 159.3% 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 | | 1.883e-06 | | |100.00 Nlocal: 2120.00 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 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: 160194.0 ave 160194 max 160194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160194 Ave neighs/atom = 75.563208 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 = 10 33 3 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) = 5.214 | 5.214 | 5.214 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 -9015.4714 -9015.4714 29.251268 96.035351 8.8759437 106.38838 106.38838 -73.403692 299.07479 93.494027 2.2163171 4709.6419 Loop time of 2.099e-06 on 1 procs for 0 steps with 2120 atoms 190.6% 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 | | 2.099e-06 | | |100.00 Nlocal: 2120.00 ave 2120 max 2120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80097.0 ave 80097 max 80097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160194.0 ave 160194 max 160194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160194 Ave neighs/atom = 75.563208 Neighbor list builds = 0 Dangerous builds = 0 2120 -9015.47138859003 eV 2.21631709652668 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:32