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 = 3.4524642 3.4524642 3.4524642 Created orthogonal box = (0.0000000 -60.982676 0.0000000) to (35.208365 60.982676 5.9798434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4166715 5.4728043 5.9798434 Created 1247 atoms using lattice units in orthogonal box = (0.0000000 -60.982676 0.0000000) to (35.208365 60.982676 5.9798434) create_atoms CPU = 0.008 seconds 1247 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4166715 5.4728043 5.9798434 Created 1251 atoms using lattice units in orthogonal box = (0.0000000 -60.982676 0.0000000) to (35.208365 60.982676 5.9798434) create_atoms CPU = 0.007 seconds 1251 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 31 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 7.954144000238657 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 2495 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_109933561507_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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10890.322 0 -10890.322 40194.568 98 0 -11202.13 0 -11202.13 18067.615 Loop time of 9.48174 on 1 procs for 98 steps with 2495 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 = -10890.3215479133 -11202.1197324425 -11202.1297027933 Force two-norm initial, final = 372.80905 0.38524034 Force max component initial, final = 86.603924 0.094609421 Final line search alpha, max atom move = 1.0000000 0.094609421 Iterations, force evaluations = 98 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1702 | 9.1702 | 9.1702 | 0.0 | 96.71 Neigh | 0.2061 | 0.2061 | 0.2061 | 0.0 | 2.17 Comm | 0.057388 | 0.057388 | 0.057388 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04801 | | | 0.51 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12028.0 ave 12028 max 12028 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: 497144.0 ave 497144 max 497144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497144 Ave neighs/atom = 199.25611 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.927 | 6.927 | 6.927 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -11202.13 0 -11202.13 18067.615 25678.647 104 0 -11203.335 0 -11203.335 -878.72042 25796.407 Loop time of 0.414952 on 1 procs for 6 steps with 2495 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 = -11202.1297027932 -11203.3245384597 -11203.3349366295 Force two-norm initial, final = 551.02559 25.620363 Force max component initial, final = 475.67273 17.558214 Final line search alpha, max atom move = 3.0722578e-05 0.00053943361 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40515 | 0.40515 | 0.40515 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021139 | 0.0021139 | 0.0021139 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007693 | | | 1.85 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11823.0 ave 11823 max 11823 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: 497314.0 ave 497314 max 497314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497314 Ave neighs/atom = 199.32425 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 7.065 | 7.065 | 7.065 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11203.335 0 -11203.335 -878.72042 Loop time of 6.636e-06 on 1 procs for 0 steps with 2495 atoms 180.8% 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 | | 6.636e-06 | | |100.00 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11839.0 ave 11839 max 11839 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: 496970.0 ave 496970 max 496970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496970 Ave neighs/atom = 199.18637 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 7.065 | 7.065 | 7.065 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 -11203.335 -11203.335 35.186727 122.64584 5.9776093 -878.72042 -878.72042 -1044.5294 -501.52464 -1090.1072 2.1593799 890.63651 Loop time of 6.756e-06 on 1 procs for 0 steps with 2495 atoms 310.8% 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 | | 6.756e-06 | | |100.00 Nlocal: 2495.00 ave 2495 max 2495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11839.0 ave 11839 max 11839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248485.0 ave 248485 max 248485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496970.0 ave 496970 max 496970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496970 Ave neighs/atom = 199.18637 Neighbor list builds = 0 Dangerous builds = 0 2495 -11203.3349366357 eV 2.15937988286683 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11