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 = 3.5181211 3.5181211 3.5181211 Created orthogonal box = (0.0000000 -60.935645 0.0000000) to (24.876873 60.935645 8.6176016) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9704495 5.2810893 5.7450677 Created 1197 atoms using lattice units in orthogonal box = (0.0000000 -60.935645 0.0000000) to (24.876873 60.935645 8.6176016) create_atoms CPU = 0.003 seconds 1197 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9704495 5.2810893 5.7450677 Created 1205 atoms using lattice units in orthogonal box = (0.0000000 -60.935645 0.0000000) to (24.876873 60.935645 8.6176016) create_atoms CPU = 0.002 seconds 1205 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 26 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 2400 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_306032198193_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.811 | 7.811 | 7.811 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9089.965 0 -9089.965 134775.28 39 0 -10498.995 0 -10498.995 4788.5107 Loop time of 2.58013 on 1 procs for 39 steps with 2400 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9089.96500967025 -10498.9868456663 -10498.9952848644 Force two-norm initial, final = 1784.9493 0.30420469 Force max component initial, final = 232.87657 0.048495935 Final line search alpha, max atom move = 1.0000000 0.048495935 Iterations, force evaluations = 39 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5112 | 2.5112 | 2.5112 | 0.0 | 97.33 Neigh | 0.046014 | 0.046014 | 0.046014 | 0.0 | 1.78 Comm | 0.012728 | 0.012728 | 0.012728 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01014 | | | 0.39 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13669.0 ave 13669 max 13669 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: 780478.0 ave 780478 max 780478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780478 Ave neighs/atom = 325.19917 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.811 | 7.811 | 7.811 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -10498.995 0 -10498.995 4788.5107 26126.643 43 0 -10499.194 0 -10499.194 -23.177443 26200.024 Loop time of 0.304532 on 1 procs for 4 steps with 2400 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10498.9952848643 -10499.1940146925 -10499.1942903184 Force two-norm initial, final = 155.41340 1.5609918 Force max component initial, final = 140.34972 1.3204786 Final line search alpha, max atom move = 0.00021337017 0.00028175075 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29982 | 0.29982 | 0.29982 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00097115 | 0.00097115 | 0.00097115 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003737 | | | 1.23 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13644.0 ave 13644 max 13644 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: 780258.0 ave 780258 max 780258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780258 Ave neighs/atom = 325.10750 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.949 | 7.949 | 7.949 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10499.194 0 -10499.194 -23.177443 Loop time of 2.314e-06 on 1 procs for 0 steps with 2400 atoms 129.6% 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 | | 2.314e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13644.0 ave 13644 max 13644 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: 777652.0 ave 777652 max 777652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777652 Ave neighs/atom = 324.02167 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 7.949 | 7.949 | 7.949 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 -10499.194 -10499.194 24.875049 122.22156 8.617671 -23.177443 -23.177443 37.778173 -26.560313 -80.750188 2.2885091 650.31672 Loop time of 2.928e-06 on 1 procs for 0 steps with 2400 atoms 239.1% 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 | | 2.928e-06 | | |100.00 Nlocal: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13644.0 ave 13644 max 13644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 388826.0 ave 388826 max 388826 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 777652.0 ave 777652 max 777652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777652 Ave neighs/atom = 324.02167 Neighbor list builds = 0 Dangerous builds = 0 2400 -10499.1942903184 eV 2.28850910834999 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03