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 = 3.4301372 3.4301372 3.4301372 Created orthogonal box = (0.0000000 -54.021285 0.0000000) to (33.079045 54.021285 8.4020859) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3353299 5.2275343 5.6013906 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -54.021285 0.0000000) to (33.079045 54.021285 8.4020859) create_atoms CPU = 0.006 seconds 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3353299 5.2275343 5.6013906 Created 1493 atoms using lattice units in orthogonal box = (0.0000000 -54.021285 0.0000000) to (33.079045 54.021285 8.4020859) create_atoms CPU = 0.006 seconds 1493 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 52 atoms, new total = 2934 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_044341472608_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.025 | 7.025 | 7.025 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11640.052 0 -11640.052 -232.34538 58 0 -11695.223 0 -11695.223 -4843.3015 Loop time of 6.41472 on 1 procs for 58 steps with 2934 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 = -11640.0515253112 -11695.212002753 -11695.2225914251 Force two-norm initial, final = 38.816235 0.34582741 Force max component initial, final = 5.9754585 0.036806544 Final line search alpha, max atom move = 1.0000000 0.036806544 Iterations, force evaluations = 58 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2789 | 6.2789 | 6.2789 | 0.0 | 97.88 Neigh | 0.077316 | 0.077316 | 0.077316 | 0.0 | 1.21 Comm | 0.02748 | 0.02748 | 0.02748 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03105 | | | 0.48 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11595.0 ave 11595 max 11595 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: 584028.0 ave 584028 max 584028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584028 Ave neighs/atom = 199.05521 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -11695.223 0 -11695.223 -4843.3015 30028.594 60 0 -11695.253 0 -11695.253 -1431.5427 30004.84 Loop time of 0.302152 on 1 procs for 2 steps with 2934 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 = -11695.2225914251 -11695.2524501096 -11695.2525155795 Force two-norm initial, final = 106.19916 0.37334215 Force max component initial, final = 79.572801 0.089940465 Final line search alpha, max atom move = 0.00041297122 3.7142823e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29649 | 0.29649 | 0.29649 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012909 | 0.0012909 | 0.0012909 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004369 | | | 1.45 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11577.0 ave 11577 max 11577 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: 583616.0 ave 583616 max 583616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583616 Ave neighs/atom = 198.91479 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.162 | 7.162 | 7.162 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11695.253 0 -11695.253 -1431.5427 Loop time of 6.185e-06 on 1 procs for 0 steps with 2934 atoms 194.0% 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 | | 6.185e-06 | | |100.00 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11579.0 ave 11579 max 11579 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: 583696.0 ave 583696 max 583696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583696 Ave neighs/atom = 198.94206 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.162 | 7.162 | 7.162 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 -11695.253 -11695.253 33.067678 108.04257 8.3983257 -1431.5427 -1431.5427 -4.8009248 -4287.6638 -2.1634508 2.2744604 1437.2896 Loop time of 6.876e-06 on 1 procs for 0 steps with 2934 atoms 305.4% 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 | | 6.876e-06 | | |100.00 Nlocal: 2934.00 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11579.0 ave 11579 max 11579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 291848.0 ave 291848 max 291848 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 583696.0 ave 583696 max 583696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 583696 Ave neighs/atom = 198.94206 Neighbor list builds = 0 Dangerous builds = 0 2934 -11695.2525155795 eV 2.27446040871341 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07