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 -52.091254 0.0000000) to (42.532331 52.091254 8.6222058) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2437121 4.9950518 5.7481372 Created 1747 atoms using lattice units in orthogonal box = (0.0000000 -52.091254 0.0000000) to (42.532331 52.091254 8.6222058) create_atoms CPU = 0.003 seconds 1747 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2437121 4.9950518 5.7481372 Created 1755 atoms using lattice units in orthogonal box = (0.0000000 -52.091254 0.0000000) to (42.532331 52.091254 8.6222058) create_atoms CPU = 0.002 seconds 1755 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 = 11 27 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 3500 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 = 11 27 3 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) = 7.438 | 7.438 | 7.438 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14844.403 0 -14844.403 33715.912 80 0 -15502.965 0 -15502.965 8190.1757 Loop time of 4.21434 on 1 procs for 80 steps with 3500 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14844.4031190263 -15502.9523510208 -15502.9654491934 Force two-norm initial, final = 656.10531 0.52235492 Force max component initial, final = 88.812592 0.11189808 Final line search alpha, max atom move = 1.0000000 0.11189808 Iterations, force evaluations = 80 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0844 | 4.0844 | 4.0844 | 0.0 | 96.92 Neigh | 0.079974 | 0.079974 | 0.079974 | 0.0 | 1.90 Comm | 0.020086 | 0.020086 | 0.020086 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02984 | | | 0.71 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12085.0 ave 12085 max 12085 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: 617646.0 ave 617646 max 617646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617646 Ave neighs/atom = 176.47029 Neighbor list builds = 2 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 = 11 27 3 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.438 | 7.438 | 7.438 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -15502.965 0 -15502.965 8190.1757 38206.071 86 0 -15503.894 0 -15503.894 -271.21272 38378.461 Loop time of 0.244359 on 1 procs for 6 steps with 3500 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 = -15502.9654491934 -15503.8901635801 -15503.8936887658 Force two-norm initial, final = 401.82850 12.242432 Force max component initial, final = 371.40518 10.034767 Final line search alpha, max atom move = 5.9805020e-05 0.00060012946 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23803 | 0.23803 | 0.23803 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00083154 | 0.00083154 | 0.00083154 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005496 | | | 2.25 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12079.0 ave 12079 max 12079 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: 617000.0 ave 617000 max 617000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617000 Ave neighs/atom = 176.28571 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 = 11 27 3 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) = 7.576 | 7.576 | 7.576 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15503.894 0 -15503.894 -271.21272 Loop time of 2.295e-06 on 1 procs for 0 steps with 3500 atoms 174.3% 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 | | 2.295e-06 | | |100.00 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12085.0 ave 12085 max 12085 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: 615708.0 ave 615708 max 615708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615708 Ave neighs/atom = 175.91657 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 = 11 27 3 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) = 7.576 | 7.576 | 7.576 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 -15503.894 -15503.894 42.511826 104.73588 8.6195047 -271.21272 -271.21272 -418.71708 -140.27352 -254.64755 2.2437213 1563.9457 Loop time of 2.242e-06 on 1 procs for 0 steps with 3500 atoms 223.0% 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 | | 2.242e-06 | | |100.00 Nlocal: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12085.0 ave 12085 max 12085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307854.0 ave 307854 max 307854 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 615708.0 ave 615708 max 615708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615708 Ave neighs/atom = 175.91657 Neighbor list builds = 0 Dangerous builds = 0 3500 -15503.8936887658 eV 2.24372128715705 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05