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 = 3.9946083 3.9946083 3.9946083 Created orthogonal box = (0.0000000 -47.264843 0.0000000) to (57.887374 47.264843 9.7847522) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6156999 6.0769084 6.5231681 Created 1660 atoms using lattice units in orthogonal box = (0.0000000 -47.264843 0.0000000) to (57.887374 47.264843 9.7847522) create_atoms CPU = 0.003 seconds 1660 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6156999 6.0769084 6.5231681 Created 1684 atoms using lattice units in orthogonal box = (0.0000000 -47.264843 0.0000000) to (57.887374 47.264843 9.7847522) create_atoms CPU = 0.003 seconds 1684 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 25 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 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3344 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_623376124862_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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.501 | 6.501 | 6.501 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10660.706 0 -10660.706 11191.717 118 0 -10956.226 0 -10956.226 -862.70918 Loop time of 8.55759 on 1 procs for 118 steps with 3344 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10660.7056384886 -10956.2158727183 -10956.226361099 Force two-norm initial, final = 177.85584 0.23511735 Force max component initial, final = 15.952559 0.042416495 Final line search alpha, max atom move = 1.0000000 0.042416495 Iterations, force evaluations = 118 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3518 | 8.3518 | 8.3518 | 0.0 | 97.60 Neigh | 0.14818 | 0.14818 | 0.14818 | 0.0 | 1.73 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0361 | | | 0.42 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9039.00 ave 9039 max 9039 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: 435212.0 ave 435212 max 435212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435212 Ave neighs/atom = 130.14713 Neighbor list builds = 5 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.498 | 6.498 | 6.498 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -10956.226 0 -10956.226 -862.70918 53542.901 120 0 -10956.272 0 -10956.272 71.852327 53418.164 Loop time of 0.165282 on 1 procs for 2 steps with 3344 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 = -10956.226361099 -10956.2671108564 -10956.2723497362 Force two-norm initial, final = 55.780456 5.0447771 Force max component initial, final = 49.121905 4.0974598 Final line search alpha, max atom move = 6.0843294e-05 0.00024930295 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16326 | 0.16326 | 0.16326 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00030467 | 0.00030467 | 0.00030467 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001713 | | | 1.04 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9027.00 ave 9027 max 9027 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: 435554.0 ave 435554 max 435554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435554 Ave neighs/atom = 130.24940 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.636 | 6.636 | 6.636 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10956.272 0 -10956.272 71.852327 Loop time of 2.321e-06 on 1 procs for 0 steps with 3344 atoms 172.3% 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 | | 2.321e-06 | | |100.00 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9028.00 ave 9028 max 9028 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: 435970.0 ave 435970 max 435970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435970 Ave neighs/atom = 130.37380 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 = 7.6000971 ghost atom cutoff = 7.6000971 binsize = 3.8000485, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.600097095572612 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) = 6.636 | 6.636 | 6.636 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 -10956.272 -10956.272 57.795153 94.497703 9.780843 71.852327 71.852327 4.9096445 122.85395 87.793384 2.5451121 2245.1114 Loop time of 2.481e-06 on 1 procs for 0 steps with 3344 atoms 241.8% 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 | | 2.481e-06 | | |100.00 Nlocal: 3344.00 ave 3344 max 3344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9028.00 ave 9028 max 9028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217985.0 ave 217985 max 217985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435970.0 ave 435970 max 435970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435970 Ave neighs/atom = 130.37380 Neighbor list builds = 0 Dangerous builds = 0 3344 -10956.2723497362 eV 2.54511207739516 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09