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 = 4.0409265 4.0409265 4.0409265 Created orthogonal box = (0.0000000 -81.020324 0.0000000) to (46.777106 81.020324 6.9990900) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2834918 6.4493790 6.9990900 Created 1608 atoms using lattice units in orthogonal box = (0.0000000 -81.020324 0.0000000) to (46.777106 81.020324 6.9990900) create_atoms CPU = 0.004 seconds 1608 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2834918 6.4493790 6.9990900 Created 1610 atoms using lattice units in orthogonal box = (0.0000000 -81.020324 0.0000000) to (46.777106 81.020324 6.9990900) create_atoms CPU = 0.003 seconds 1610 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 3216 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_338600200739_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 12.15 | 12.15 | 12.15 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12160.524 0 -12160.524 18820.239 101 0 -12535.957 0 -12535.957 3978.0388 Loop time of 8.99177 on 1 procs for 101 steps with 3216 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 = -12160.5240243774 -12535.9448745143 -12535.9570391712 Force two-norm initial, final = 410.03832 0.28906467 Force max component initial, final = 88.257826 0.062017556 Final line search alpha, max atom move = 1.0000000 0.062017556 Iterations, force evaluations = 101 183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7682 | 8.7682 | 8.7682 | 0.0 | 97.51 Neigh | 0.14056 | 0.14056 | 0.14056 | 0.0 | 1.56 Comm | 0.04619 | 0.04619 | 0.04619 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03679 | | | 0.41 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17364.0 ave 17364 max 17364 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: 793920.0 ave 793920 max 793920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793920 Ave neighs/atom = 246.86567 Neighbor list builds = 3 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.16 | 12.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -12535.957 0 -12535.957 3978.0388 53051.65 108 0 -12536.668 0 -12536.668 -26.019297 53308.771 Loop time of 0.46423 on 1 procs for 7 steps with 3216 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 = -12535.9570391707 -12536.6681525901 -12536.6683828455 Force two-norm initial, final = 270.13476 2.4626411 Force max component initial, final = 246.98282 2.2679668 Final line search alpha, max atom move = 0.00022261072 0.00050487373 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41191 | 0.41191 | 0.41191 | 0.0 | 88.73 Neigh | 0.044216 | 0.044216 | 0.044216 | 0.0 | 9.52 Comm | 0.0017116 | 0.0017116 | 0.0017116 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006396 | | | 1.38 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17364.0 ave 17364 max 17364 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: 793216.0 ave 793216 max 793216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793216 Ave neighs/atom = 246.64677 Neighbor list builds = 1 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.67 | 11.67 | 11.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12536.668 0 -12536.668 -26.019297 Loop time of 2.07e-06 on 1 procs for 0 steps with 3216 atoms 193.2% 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 | | 2.07e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17364.0 ave 17364 max 17364 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: 793408.0 ave 793408 max 793408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793408 Ave neighs/atom = 246.70647 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 10 33 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 11.67 | 11.67 | 11.67 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 -12536.668 -12536.668 46.779288 163.02517 6.990213 -26.019297 -26.019297 -68.166131 13.208125 -23.099885 2.5585962 1337.5463 Loop time of 4.095e-06 on 1 procs for 0 steps with 3216 atoms 244.2% 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 | | 4.095e-06 | | |100.00 Nlocal: 3216.00 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17364.0 ave 17364 max 17364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396704.0 ave 396704 max 396704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 793408.0 ave 793408 max 793408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793408 Ave neighs/atom = 246.70647 Neighbor list builds = 0 Dangerous builds = 0 3216 -12536.6683828455 eV 2.55859620500093 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10