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 = 3.6200000 3.6200000 3.6200000 Created orthogonal box = (0.0000000 -45.793400 0.0000000) to (11.447445 45.793400 3.6200000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5789780 4.5789780 3.6200000 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -45.793400 0.0000000) to (11.447445 45.793400 3.6200000) create_atoms CPU = 0.002 seconds 162 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5789780 4.5789780 3.6200000 Created 162 atoms using lattice units in orthogonal box = (0.0000000 -45.793400 0.0000000) to (11.447445 45.793400 3.6200000) create_atoms CPU = 0.001 seconds 162 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 318 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_313717476091_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.434 | 4.434 | 4.434 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1095.9193 0 -1095.9193 23856.044 42 0 -1119.0165 0 -1119.0165 -1070.048 Loop time of 1.49211 on 1 procs for 42 steps with 318 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 = -1095.91932015841 -1119.0156859948 -1119.01646087248 Force two-norm initial, final = 32.415886 2.5905214 Force max component initial, final = 9.3304407 0.70827890 Final line search alpha, max atom move = 0.011903093 0.0084307093 Iterations, force evaluations = 42 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4788 | 1.4788 | 1.4788 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.007325 | 0.007325 | 0.007325 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006027 | | | 0.40 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662.00 ave 2662 max 2662 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: 24540.0 ave 24540 max 24540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24540 Ave neighs/atom = 77.169811 Neighbor list builds = 0 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.434 | 4.434 | 4.434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -1119.0165 0 -1119.0165 -1070.048 3795.3342 56 0 -1119.1392 0 -1119.1392 878.18921 3790.2183 Loop time of 0.275194 on 1 procs for 14 steps with 318 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 = -1119.01646087248 -1119.13822030395 -1119.13917564134 Force two-norm initial, final = 18.514566 0.87687796 Force max component initial, final = 18.240493 0.32436280 Final line search alpha, max atom move = 0.00034899543 0.00011320113 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26961 | 0.26961 | 0.26961 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004415 | | | 1.60 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622.00 ave 2622 max 2622 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: 24576.0 ave 24576 max 24576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24576 Ave neighs/atom = 77.283019 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1119.1392 0 -1119.1392 878.18921 Loop time of 9.923e-06 on 1 procs for 0 steps with 318 atoms 151.2% 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 | | 9.923e-06 | | |100.00 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622.00 ave 2622 max 2622 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: 24580.0 ave 24580 max 24580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24580 Ave neighs/atom = 77.295597 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 4 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.572 | 4.572 | 4.572 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 -1119.1392 -1119.1392 11.382943 91.5868 3.6356059 878.18921 878.18921 0.59916736 2771.6721 -137.70363 2.2403437 178.28932 Loop time of 1.0094e-05 on 1 procs for 0 steps with 318 atoms 208.0% 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 | | 1.009e-05 | | |100.00 Nlocal: 318.000 ave 318 max 318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2622.00 ave 2622 max 2622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12290.0 ave 12290 max 12290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24580.0 ave 24580 max 24580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24580 Ave neighs/atom = 77.295597 Neighbor list builds = 0 Dangerous builds = 0 318 -1119.13917564134 eV 2.24034370546805 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02