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 = 4.0453532 4.0453532 4.0453532 Created orthogonal box = (0.0000000 -72.820404 0.0000000) to (51.488941 72.820404 5.7209934) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9923253 6.7422554 5.7209934 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -72.820404 0.0000000) to (51.488941 72.820404 5.7209934) create_atoms CPU = 0.003 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9923253 6.7422554 5.7209934 Created 1298 atoms using lattice units in orthogonal box = (0.0000000 -72.820404 0.0000000) to (51.488941 72.820404 5.7209934) create_atoms CPU = 0.003 seconds 1298 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 17 47 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 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2574 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_461927113651_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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 17 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 5.309 | 5.309 | 5.309 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8610.2402 0 -8610.2402 105.19771 77 0 -8631.0075 0 -8631.0075 -2567.8399 Loop time of 10.6939 on 1 procs for 77 steps with 2574 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8610.2401871003 -8631.00041936688 -8631.00745734324 Force two-norm initial, final = 19.477098 0.19852981 Force max component initial, final = 4.8033102 0.018924266 Final line search alpha, max atom move = 1.0000000 0.018924266 Iterations, force evaluations = 77 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.649 | 10.649 | 10.649 | 0.0 | 99.58 Neigh | 0.01136 | 0.01136 | 0.01136 | 0.0 | 0.11 Comm | 0.015722 | 0.015722 | 0.015722 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01802 | | | 0.17 Nlocal: 2574.00 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8690.00 ave 8690 max 8690 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: 139644.0 ave 139644 max 139644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139644 Ave neighs/atom = 54.251748 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 17 47 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.309 | 5.309 | 5.309 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -8631.0075 0 -8631.0075 -2567.8399 42901.105 79 0 -8631.0943 0 -8631.0943 -535.67447 42780.894 Loop time of 0.324022 on 1 procs for 2 steps with 2574 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 = -8631.00745734324 -8631.08585719956 -8631.09427576284 Force two-norm initial, final = 87.192950 1.6180102 Force max component initial, final = 63.666410 1.1762523 Final line search alpha, max atom move = 4.7975591e-05 5.6431397e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32208 | 0.32208 | 0.32208 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029082 | 0.00029082 | 0.00029082 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001656 | | | 0.51 Nlocal: 2574.00 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726.00 ave 8726 max 8726 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: 139312.0 ave 139312 max 139312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139312 Ave neighs/atom = 54.122766 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 17 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 5.447 | 5.447 | 5.447 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8631.0943 0 -8631.0943 -535.67447 Loop time of 3.812e-06 on 1 procs for 0 steps with 2574 atoms 209.9% 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 | | 3.812e-06 | | |100.00 Nlocal: 2574.00 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726.00 ave 8726 max 8726 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: 139328.0 ave 139328 max 139328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139328 Ave neighs/atom = 54.128982 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 = 6.25 ghost atom cutoff = 6.25 binsize = 3.125, bins = 17 47 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.25 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) = 5.447 | 5.447 | 5.447 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 -8631.0943 -8631.0943 51.420361 145.64081 5.7125716 -535.67447 -535.67447 43.992854 -1610.1721 -40.844166 2.6663703 1470.9986 Loop time of 2.454e-06 on 1 procs for 0 steps with 2574 atoms 244.5% 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 | | 2.454e-06 | | |100.00 Nlocal: 2574.00 ave 2574 max 2574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726.00 ave 8726 max 8726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69664.0 ave 69664 max 69664 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139328.0 ave 139328 max 139328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139328 Ave neighs/atom = 54.128982 Neighbor list builds = 0 Dangerous builds = 0 2574 -8631.09427576284 eV 2.66637026942404 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11