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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -72.446753 0.0000000) to (41.827152 72.446753 6.2584463) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6185727 5.7669057 6.2584463 Created 1607 atoms using lattice units in orthogonal box = (0.0000000 -72.446753 0.0000000) to (41.827152 72.446753 6.2584463) create_atoms CPU = 0.003 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6185727 5.7669057 6.2584463 Created 1609 atoms using lattice units in orthogonal box = (0.0000000 -72.446753 0.0000000) to (41.827152 72.446753 6.2584463) create_atoms CPU = 0.003 seconds 1609 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 = 12 42 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 3215 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_122936827583_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 = 12 42 2 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) = 6.642 | 6.642 | 6.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10322.886 0 -10322.886 83847.21 172 0 -11350.151 0 -11350.151 3233.4568 Loop time of 56.3827 on 1 procs for 172 steps with 3215 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 = -10322.886267861 -11350.1396884064 -11350.1507352617 Force two-norm initial, final = 1999.6871 0.35978133 Force max component initial, final = 565.30307 0.068872084 Final line search alpha, max atom move = 0.65811725 0.045325907 Iterations, force evaluations = 172 299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.12 | 56.12 | 56.12 | 0.0 | 99.53 Neigh | 0.15668 | 0.15668 | 0.15668 | 0.0 | 0.28 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05367 | | | 0.10 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10879.0 ave 10879 max 10879 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: 426816.0 ave 426816 max 426816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426816 Ave neighs/atom = 132.75770 Neighbor list builds = 6 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 = 12 42 2 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 : 172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.630 | 6.630 | 6.630 Mbytes Step Temp E_pair E_mol TotEng Press Volume 172 0 -11350.151 0 -11350.151 3233.4568 37929.206 175 0 -11350.368 0 -11350.368 187.51294 38021.925 Loop time of 0.945472 on 1 procs for 3 steps with 3215 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 = -11350.1507352617 -11350.3602706678 -11350.3682288004 Force two-norm initial, final = 169.13200 8.6253137 Force max component initial, final = 141.43046 7.5634933 Final line search alpha, max atom move = 4.0556414e-05 0.00030674816 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94235 | 0.94235 | 0.94235 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042557 | 0.00042557 | 0.00042557 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002693 | | | 0.28 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10862.0 ave 10862 max 10862 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: 426912.0 ave 426912 max 426912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426912 Ave neighs/atom = 132.78756 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 = 12 42 2 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) = 6.768 | 6.768 | 6.768 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11350.368 0 -11350.368 187.51294 Loop time of 2.4e-06 on 1 procs for 0 steps with 3215 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10852.0 ave 10852 max 10852 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: 426752.0 ave 426752 max 426752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426752 Ave neighs/atom = 132.73779 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 = 12 42 2 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) = 6.768 | 6.768 | 6.768 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 -11350.368 -11350.368 41.8713 145.2198 6.253049 187.51294 187.51294 103.13476 319.42992 139.97414 2.2995251 1235.9488 Loop time of 2.625e-06 on 1 procs for 0 steps with 3215 atoms 266.7% 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 | | 2.625e-06 | | |100.00 Nlocal: 3215.00 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10852.0 ave 10852 max 10852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 213376.0 ave 213376 max 213376 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426752.0 ave 426752 max 426752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426752 Ave neighs/atom = 132.73779 Neighbor list builds = 0 Dangerous builds = 0 3215 -11350.3682288004 eV 2.29952509510988 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:58