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 = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 -33.784513 0.0000000) to (41.377410 33.784513 6.9940587) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7288468 4.3437232 4.6627058 Created 838 atoms using lattice units in orthogonal box = (0.0000000 -33.784513 0.0000000) to (41.377410 33.784513 6.9940587) create_atoms CPU = 0.004 seconds 838 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7288468 4.3437232 4.6627058 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.784513 0.0000000) to (41.377410 33.784513 6.9940587) create_atoms CPU = 0.004 seconds 844 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1682 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_143977152728_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.534 | 5.534 | 5.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6012.7332 0 -6012.7332 116031.47 80 0 -6701.3009 0 -6701.3009 10593.344 Loop time of 3.84354 on 1 procs for 80 steps with 1682 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 = -6012.7331794696 -6701.29437946966 -6701.30093236764 Force two-norm initial, final = 1263.5866 0.36743237 Force max component initial, final = 303.76071 0.091707770 Final line search alpha, max atom move = 1.0000000 0.091707770 Iterations, force evaluations = 80 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7605 | 3.7605 | 3.7605 | 0.0 | 97.84 Neigh | 0.033239 | 0.033239 | 0.033239 | 0.0 | 0.86 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02736 | | | 0.71 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6627.00 ave 6627 max 6627 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: 230216.0 ave 230216 max 230216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230216 Ave neighs/atom = 136.87039 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -6701.3009 0 -6701.3009 10593.344 19554.208 88 0 -6702.0468 0 -6702.0468 -21.541001 19674.738 Loop time of 0.288549 on 1 procs for 8 steps with 1682 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 = -6701.30093236765 -6702.04675820506 -6702.04678477829 Force two-norm initial, final = 255.31261 0.89998142 Force max component initial, final = 229.27328 0.32606586 Final line search alpha, max atom move = 0.0010612526 0.00034603824 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27945 | 0.27945 | 0.27945 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019079 | 0.0019079 | 0.0019079 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007189 | | | 2.49 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7057.00 ave 7057 max 7057 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: 230218.0 ave 230218 max 230218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230218 Ave neighs/atom = 136.87158 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.675 | 5.675 | 5.675 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6702.0468 0 -6702.0468 -21.541001 Loop time of 6.575e-06 on 1 procs for 0 steps with 1682 atoms 197.7% 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 | | 6.575e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007.00 ave 7007 max 7007 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: 229724.0 ave 229724 max 229724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229724 Ave neighs/atom = 136.57788 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 12 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.675 | 5.675 | 5.675 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 -6702.0468 -6702.0468 41.378286 68.023271 6.9900286 -21.541001 -21.541001 -12.940458 -25.145266 -26.53728 2.2216452 1474.0954 Loop time of 6.746e-06 on 1 procs for 0 steps with 1682 atoms 281.6% 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 | | 6.746e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007.00 ave 7007 max 7007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114862.0 ave 114862 max 114862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229724.0 ave 229724 max 229724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229724 Ave neighs/atom = 136.57788 Neighbor list builds = 0 Dangerous builds = 0 1682 -6702.04678477829 eV 2.22164516396599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05