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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -33.190409 0.0000000) to (23.467136 33.190409 4.0545035) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5533249 4.9533644 4.0545035 Created 269 atoms using lattice units in orthogonal box = (0.0000000 -33.190409 0.0000000) to (23.467136 33.190409 4.0545035) create_atoms CPU = 0.003 seconds 269 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5533249 4.9533644 4.0545035 Created 269 atoms using lattice units in orthogonal box = (0.0000000 -33.190409 0.0000000) to (23.467136 33.190409 4.0545035) create_atoms CPU = 0.002 seconds 269 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 535 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.505 | 4.505 | 4.505 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2088.7883 0 -2088.7883 22304.967 181 0 -2155.3479 0 -2155.3479 -65128.212 Loop time of 3.35191 on 1 procs for 181 steps with 535 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 = -2088.78825732179 -2155.3459286621 -2155.34787628939 Force two-norm initial, final = 89.551329 0.16899667 Force max component initial, final = 26.290252 0.048338881 Final line search alpha, max atom move = 1.0000000 0.048338881 Iterations, force evaluations = 181 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.273 | 3.273 | 3.273 | 0.0 | 97.65 Neigh | 0.012002 | 0.012002 | 0.012002 | 0.0 | 0.36 Comm | 0.037756 | 0.037756 | 0.037756 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02912 | | | 0.87 Nlocal: 535.000 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4835.00 ave 4835 max 4835 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: 83994.0 ave 83994 max 83994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83994 Ave neighs/atom = 156.99813 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 7 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.504 | 4.504 | 4.504 Mbytes Step Temp E_pair E_mol TotEng Press Volume 181 0 -2155.3479 0 -2155.3479 -65128.212 6315.9745 366 0 -2170.0874 0 -2170.0874 -13126.545 5875.5797 Loop time of 2.09578 on 1 procs for 185 steps with 535 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 = -2155.34787628939 -2170.08538270645 -2170.08738827569 Force two-norm initial, final = 413.58130 4.7502709 Force max component initial, final = 351.90982 2.8886133 Final line search alpha, max atom move = 0.00062576561 0.0018075949 Iterations, force evaluations = 185 206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9866 | 1.9866 | 1.9866 | 0.0 | 94.79 Neigh | 0.013059 | 0.013059 | 0.013059 | 0.0 | 0.62 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 1.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07456 | | | 3.56 Nlocal: 535.000 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4935.00 ave 4935 max 4935 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: 87150.0 ave 87150 max 87150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87150 Ave neighs/atom = 162.89720 Neighbor list builds = 1 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.642 | 4.642 | 4.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2170.0874 0 -2170.0874 -13126.545 Loop time of 6.435e-06 on 1 procs for 0 steps with 535 atoms 186.5% 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 | | 6.435e-06 | | |100.00 Nlocal: 535.000 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4955.00 ave 4955 max 4955 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: 87612.0 ave 87612 max 87612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87612 Ave neighs/atom = 163.76075 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 6 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 4.642 | 4.642 | 4.642 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 -2170.0874 -2170.0874 22.200203 66.380818 3.9870453 -13126.545 -13126.545 -745.15377 -39304.304 669.8232 2.2497847 2057.3329 Loop time of 6.566e-06 on 1 procs for 0 steps with 535 atoms 274.1% 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 | | 6.566e-06 | | |100.00 Nlocal: 535.000 ave 535 max 535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4955.00 ave 4955 max 4955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43806.0 ave 43806 max 43806 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87612.0 ave 87612 max 87612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87612 Ave neighs/atom = 163.76075 Neighbor list builds = 0 Dangerous builds = 0 535 -2170.08738827569 eV 2.24978470689455 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05