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 = 3.6056636 3.6056636 3.6056636 Created orthogonal box = (0.0000000 -42.662787 0.0000000) to (52.251029 42.662787 8.8320359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9715462 5.4852154 5.8880240 Created 1663 atoms using lattice units in orthogonal box = (0.0000000 -42.662787 0.0000000) to (52.251029 42.662787 8.8320359) create_atoms CPU = 0.003 seconds 1663 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9715462 5.4852154 5.8880240 Created 1687 atoms using lattice units in orthogonal box = (0.0000000 -42.662787 0.0000000) to (52.251029 42.662787 8.8320359) create_atoms CPU = 0.002 seconds 1687 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 23 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3350 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 6.968 | 6.968 | 6.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 81432.894 0 81432.894 16554923 439 0 -14191.143 0 -14191.143 -11264.676 Loop time of 20.4466 on 1 procs for 439 steps with 3350 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 = 81432.8940034359 -14191.1298474876 -14191.1432113654 Force two-norm initial, final = 203857.40 0.35503304 Force max component initial, final = 20855.383 0.063958449 Final line search alpha, max atom move = 0.65861908 0.042124255 Iterations, force evaluations = 439 747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 94.46 Neigh | 0.91728 | 0.91728 | 0.91728 | 0.0 | 4.49 Comm | 0.087435 | 0.087435 | 0.087435 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1277 | | | 0.62 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627.0 ave 10627 max 10627 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: 528274.0 ave 528274 max 528274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528274 Ave neighs/atom = 157.69373 Neighbor list builds = 24 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.967 | 6.967 | 6.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 439 0 -14191.143 0 -14191.143 -11264.676 39376.299 505 0 -14273.614 0 -14273.614 60.693582 39455.124 Loop time of 1.9345 on 1 procs for 66 steps with 3350 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 = -14191.1432113654 -14273.6014358566 -14273.614242158 Force two-norm initial, final = 2327.7134 4.1534929 Force max component initial, final = 1549.0323 2.3215426 Final line search alpha, max atom move = 3.7670529e-05 8.7453737e-05 Iterations, force evaluations = 66 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7637 | 1.7637 | 1.7637 | 0.0 | 91.17 Neigh | 0.11617 | 0.11617 | 0.11617 | 0.0 | 6.01 Comm | 0.0071885 | 0.0071885 | 0.0071885 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04742 | | | 2.45 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10280.0 ave 10280 max 10280 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: 557628.0 ave 557628 max 557628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557628 Ave neighs/atom = 166.45612 Neighbor list builds = 3 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 7.102 | 7.102 | 7.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14273.614 0 -14273.614 60.693582 Loop time of 2.171e-06 on 1 procs for 0 steps with 3350 atoms 184.2% 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 | | 2.171e-06 | | |100.00 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266.0 ave 10266 max 10266 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: 557688.0 ave 557688 max 557688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557688 Ave neighs/atom = 166.47403 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 14 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 7.102 | 7.102 | 7.102 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 -14273.614 -14273.614 51.140883 82.451782 9.3569679 60.693582 60.693582 39.191197 43.014291 99.875259 2.385412 3387.675 Loop time of 2.548e-06 on 1 procs for 0 steps with 3350 atoms 235.5% 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 | | 2.548e-06 | | |100.00 Nlocal: 3350.00 ave 3350 max 3350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10266.0 ave 10266 max 10266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278844.0 ave 278844 max 278844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 557688.0 ave 557688 max 557688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 557688 Ave neighs/atom = 166.47403 Neighbor list builds = 0 Dangerous builds = 0 3350 -14273.614242158 eV 2.38541198596313 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22