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 = 3.4986963 3.4986963 3.4986963 Created orthogonal box = (0.0000000 -44.808673 0.0000000) to (22.402587 44.808673 3.4986963) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9176411 4.9176411 3.4986963 Created 329 atoms using lattice units in orthogonal box = (0.0000000 -44.808673 0.0000000) to (22.402587 44.808673 3.4986963) create_atoms CPU = 0.001 seconds 329 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9176411 4.9176411 3.4986963 Created 329 atoms using lattice units in orthogonal box = (0.0000000 -44.808673 0.0000000) to (22.402587 44.808673 3.4986963) create_atoms CPU = 0.000 seconds 329 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 = 6 24 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 655 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 = 6 24 1 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) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2655.0074 0 -2655.0074 17001.231 61 0 -2689.4056 0 -2689.4056 -1005.6957 Loop time of 0.695007 on 1 procs for 61 steps with 655 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2655.00737458425 -2689.40291279202 -2689.40557608835 Force two-norm initial, final = 33.551545 0.18936739 Force max component initial, final = 9.3905292 0.047163841 Final line search alpha, max atom move = 1.0000000 0.047163841 Iterations, force evaluations = 61 113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67959 | 0.67959 | 0.67959 | 0.0 | 97.78 Neigh | 0.0064548 | 0.0064548 | 0.0064548 | 0.0 | 0.93 Comm | 0.0052054 | 0.0052054 | 0.0052054 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003752 | | | 0.54 Nlocal: 655.000 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5735.00 ave 5735 max 5735 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: 114530.0 ave 114530 max 114530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114530 Ave neighs/atom = 174.85496 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 = 6 24 1 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.933 | 4.933 | 4.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -2689.4056 0 -2689.4056 -1005.6957 7024.1942 69 0 -2689.5963 0 -2689.5963 -3615.5677 7039.951 Loop time of 0.0640732 on 1 procs for 8 steps with 655 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2689.40557608835 -2689.59489895798 -2689.59634972598 Force two-norm initial, final = 39.026701 0.48629132 Force max component initial, final = 30.990097 0.12184404 Final line search alpha, max atom move = 0.00033488692 4.0803974e-05 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.06176 | 0.06176 | 0.06176 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045961 | 0.00045961 | 0.00045961 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001854 | | | 2.89 Nlocal: 655.000 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5750.00 ave 5750 max 5750 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: 114664.0 ave 114664 max 114664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114664 Ave neighs/atom = 175.05954 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 24 1 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) = 5.071 | 5.071 | 5.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2689.5963 0 -2689.5963 -3615.5677 Loop time of 5.752e-06 on 1 procs for 0 steps with 655 atoms 156.5% 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 | | 5.752e-06 | | |100.00 Nlocal: 655.000 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780.00 ave 5780 max 5780 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: 114696.0 ave 114696 max 114696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114696 Ave neighs/atom = 175.10840 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 24 1 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) = 5.071 | 5.071 | 5.071 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 -2689.5963 -2689.5963 22.282785 89.617347 3.5253974 -3615.5677 -3615.5677 9.9801241 -10853.92 -2.7628182 2.2458166 129.58588 Loop time of 1.971e-06 on 1 procs for 0 steps with 655 atoms 152.2% 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 | | 1.971e-06 | | |100.00 Nlocal: 655.000 ave 655 max 655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5780.00 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57348.0 ave 57348 max 57348 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114696.0 ave 114696 max 114696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114696 Ave neighs/atom = 175.10840 Neighbor list builds = 0 Dangerous builds = 0 655 -2689.59634972598 eV 2.24581663126117 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01