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 = 3.5200244 3.5200244 3.5200244 Created orthogonal box = (0.0000000 -42.681547 0.0000000) to (34.846463 42.681547 8.6222635) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9780662 4.9355542 5.7481757 Created 1184 atoms using lattice units in orthogonal box = (0.0000000 -42.681547 0.0000000) to (34.846463 42.681547 8.6222635) create_atoms CPU = 0.004 seconds 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9780662 4.9355542 5.7481757 Created 1184 atoms using lattice units in orthogonal box = (0.0000000 -42.681547 0.0000000) to (34.846463 42.681547 8.6222635) create_atoms CPU = 0.004 seconds 1184 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 21 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 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2320 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_532072268679_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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 6.895 | 6.895 | 6.895 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10233.242 0 -10233.242 822.63379 50 0 -10269.149 0 -10269.149 -12719.789 Loop time of 4.84113 on 1 procs for 50 steps with 2320 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 = -10233.2421688467 -10269.1402831936 -10269.1489415974 Force two-norm initial, final = 36.901957 0.29999829 Force max component initial, final = 7.9140385 0.015165912 Final line search alpha, max atom move = 1.0000000 0.015165912 Iterations, force evaluations = 50 95 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7325 | 4.7325 | 4.7325 | 0.0 | 97.76 Neigh | 0.065336 | 0.065336 | 0.065336 | 0.0 | 1.35 Comm | 0.020885 | 0.020885 | 0.020885 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02239 | | | 0.46 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9693.00 ave 9693 max 9693 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: 515424.0 ave 515424 max 515424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515424 Ave neighs/atom = 222.16552 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.896 | 6.896 | 6.896 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -10269.149 0 -10269.149 -12719.789 25647.802 54 0 -10269.546 0 -10269.546 -4080.7892 25520.598 Loop time of 0.351204 on 1 procs for 4 steps with 2320 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 = -10269.1489415976 -10269.5455653761 -10269.5461829918 Force two-norm initial, final = 225.33184 0.37406100 Force max component initial, final = 160.27463 0.061497466 Final line search alpha, max atom move = 0.00022011178 1.3536316e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34417 | 0.34417 | 0.34417 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014695 | 0.0014695 | 0.0014695 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005566 | | | 1.58 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9699.00 ave 9699 max 9699 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: 515216.0 ave 515216 max 515216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515216 Ave neighs/atom = 222.07586 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.034 | 7.034 | 7.034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10269.546 0 -10269.546 -4080.7892 Loop time of 6.956e-06 on 1 procs for 0 steps with 2320 atoms 158.1% 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 | | 6.956e-06 | | |100.00 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9699.00 ave 9699 max 9699 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: 515840.0 ave 515840 max 515840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515840 Ave neighs/atom = 222.34483 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, bins = 9 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4 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) = 7.034 | 7.034 | 7.034 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 -10269.546 -10269.546 34.750592 85.363094 8.6031698 -4080.7892 -4080.7892 -1.8749119 -12236.64 -3.8522452 2.2229367 1350.7235 Loop time of 7.347e-06 on 1 procs for 0 steps with 2320 atoms 313.1% 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 | | 7.347e-06 | | |100.00 Nlocal: 2320.00 ave 2320 max 2320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9699.00 ave 9699 max 9699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257920.0 ave 257920 max 257920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515840.0 ave 515840 max 515840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515840 Ave neighs/atom = 222.34483 Neighbor list builds = 0 Dangerous builds = 0 2320 -10206.2997308158 eV 2.22293669236738 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06