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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0.0000000 -45.820507 0.0000000) to (19.840861 45.820507 7.0148038) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6136205 5.7275633 7.0148038 Created 384 atoms using lattice units in orthogonal box = (0.0000000 -45.820507 0.0000000) to (19.840861 45.820507 7.0148038) create_atoms CPU = 0.003 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6136205 5.7275633 7.0148038 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -45.820507 0.0000000) to (19.840861 45.820507 7.0148038) create_atoms CPU = 0.002 seconds 396 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 772 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_315820974149_001#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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2219.3414 0 -2219.3414 68729.931 87 0 -2580.817 0 -2580.817 10717.1 Loop time of 8.4332 on 1 procs for 87 steps with 772 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 = -2219.34144663033 -2580.81451156863 -2580.81700581516 Force two-norm initial, final = 470.21267 0.23389323 Force max component initial, final = 95.445379 0.045318169 Final line search alpha, max atom move = 1.0000000 0.045318169 Iterations, force evaluations = 87 167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.391 | 8.391 | 8.391 | 0.0 | 99.50 Neigh | 0.010825 | 0.010825 | 0.010825 | 0.0 | 0.13 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01679 | | | 0.20 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734.00 ave 3734 max 3734 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: 62760.0 ave 62760 max 62760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62760 Ave neighs/atom = 81.295337 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -2580.817 0 -2580.817 10717.1 12754.573 100 0 -2581.7088 0 -2581.7088 -25.653517 12928.215 Loop time of 0.767949 on 1 procs for 13 steps with 772 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 = -2580.81700581516 -2581.70719361047 -2581.70879008728 Force two-norm initial, final = 162.26028 0.60279255 Force max component initial, final = 139.84989 0.26918452 Final line search alpha, max atom move = 0.00027958505 7.5259968e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7505 | 0.7505 | 0.7505 | 0.0 | 97.73 Neigh | 0.010782 | 0.010782 | 0.010782 | 0.0 | 1.40 Comm | 0.0014304 | 0.0014304 | 0.0014304 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005237 | | | 0.68 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731.00 ave 3731 max 3731 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: 61016.0 ave 61016 max 61016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61016 Ave neighs/atom = 79.036269 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.686 | 4.686 | 4.686 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2581.7088 0 -2581.7088 -25.653517 Loop time of 6.314e-06 on 1 procs for 0 steps with 772 atoms 190.1% 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 | | 6.314e-06 | | |100.00 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734.00 ave 3734 max 3734 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: 60832.0 ave 60832 max 60832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60832 Ave neighs/atom = 78.797927 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 ghost atom cutoff = 7 binsize = 3.5, bins = 6 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.686 | 4.686 | 4.686 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 -2581.7088 -2581.7088 19.830758 92.794673 7.0254831 -25.653517 -25.653517 -32.937708 -33.779642 -10.2432 2.4699506 570.63351 Loop time of 6.676e-06 on 1 procs for 0 steps with 772 atoms 239.7% 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 | | 6.676e-06 | | |100.00 Nlocal: 772.000 ave 772 max 772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3734.00 ave 3734 max 3734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30416.0 ave 30416 max 30416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60832.0 ave 60832 max 60832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60832 Ave neighs/atom = 78.797927 Neighbor list builds = 0 Dangerous builds = 0 772 -2581.70879008728 eV 2.46995063621698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09