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 = 3.5200008 3.5200008 3.5200008 Created orthogonal box = (0.0000000 -38.078150 0.0000000) to (12.691543 38.078150 3.5200008) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8813628 4.8813628 3.5200008 Created 158 atoms using lattice units in orthogonal box = (0.0000000 -38.078150 0.0000000) to (12.691543 38.078150 3.5200008) create_atoms CPU = 0.001 seconds 158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8813628 4.8813628 3.5200008 Created 158 atoms using lattice units in orthogonal box = (0.0000000 -38.078150 0.0000000) to (12.691543 38.078150 3.5200008) create_atoms CPU = 0.001 seconds 158 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 4 20 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 310 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_803527979660_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.460 | 4.460 | 4.460 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1354.0081 0 -1354.0081 3880.6622 71 0 -1372.1701 0 -1372.1701 -637.67667 Loop time of 0.912819 on 1 procs for 71 steps with 310 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 = -1354.00806486716 -1372.16871808773 -1372.17007033519 Force two-norm initial, final = 15.213763 0.14116286 Force max component initial, final = 5.4218338 0.026321097 Final line search alpha, max atom move = 1.0000000 0.026321097 Iterations, force evaluations = 71 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89418 | 0.89418 | 0.89418 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010552 | 0.010552 | 0.010552 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008087 | | | 0.89 Nlocal: 310.000 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3765.00 ave 3765 max 3765 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: 54320.0 ave 54320 max 54320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54320 Ave neighs/atom = 175.22581 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 4 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 71 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.461 | 4.461 | 4.461 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71 0 -1372.1701 0 -1372.1701 -637.67667 3402.225 75 0 -1372.1929 0 -1372.1929 657.406 3399.633 Loop time of 0.0427445 on 1 procs for 4 steps with 310 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1372.17007033519 -1372.19269196776 -1372.19290145331 Force two-norm initial, final = 13.204853 0.88691901 Force max component initial, final = 12.714874 0.86300268 Final line search alpha, max atom move = 0.00062160766 0.00053644908 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040837 | 0.040837 | 0.040837 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047936 | 0.00047936 | 0.00047936 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001428 | | | 3.34 Nlocal: 310.000 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3815.00 ave 3815 max 3815 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: 54664.0 ave 54664 max 54664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54664 Ave neighs/atom = 176.33548 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.599 | 4.599 | 4.599 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1372.1929 0 -1372.1929 657.406 Loop time of 6.455e-06 on 1 procs for 0 steps with 310 atoms 185.9% 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: 310.000 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835.00 ave 3835 max 3835 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: 54692.0 ave 54692 max 54692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54692 Ave neighs/atom = 176.42581 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 4 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.599 | 4.599 | 4.599 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 -1372.1929 -1372.1929 12.655376 76.1563 3.527371 657.406 657.406 45.773259 1518.8779 407.56684 2.2702738 151.36379 Loop time of 6.706e-06 on 1 procs for 0 steps with 310 atoms 313.2% 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 | | 6.706e-06 | | |100.00 Nlocal: 310.000 ave 310 max 310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835.00 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27346.0 ave 27346 max 27346 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54692.0 ave 54692 max 54692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54692 Ave neighs/atom = 176.42581 Neighbor list builds = 0 Dangerous builds = 0 310 -1372.19290145331 eV 2.27027379113789 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01