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 = 4.0329885 4.0329885 4.0329885 Created orthogonal box = (0.0000000 -69.853410 0.0000000) to (28.517535 69.853410 9.8787640) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.8442084 6.0539622 6.5858426 Created 1195 atoms using lattice units in orthogonal box = (0.0000000 -69.853410 0.0000000) to (28.517535 69.853410 9.8787640) create_atoms CPU = 0.002 seconds 1195 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.8442084 6.0539622 6.5858426 Created 1203 atoms using lattice units in orthogonal box = (0.0000000 -69.853410 0.0000000) to (28.517535 69.853410 9.8787640) create_atoms CPU = 0.002 seconds 1203 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2398 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_140175748626_004#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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 15.28 | 15.28 | 15.28 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6771.6617 0 -6771.6617 12906.826 102 0 -6989.7756 0 -6989.7756 630.79557 Loop time of 12.2309 on 1 procs for 102 steps with 2398 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6771.66167975895 -6989.76905360789 -6989.77557101261 Force two-norm initial, final = 141.12266 0.26256442 Force max component initial, final = 22.550655 0.021799144 Final line search alpha, max atom move = 1.0000000 0.021799144 Iterations, force evaluations = 102 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.928 | 11.928 | 11.928 | 0.0 | 97.52 Neigh | 0.2262 | 0.2262 | 0.2262 | 0.0 | 1.85 Comm | 0.049268 | 0.049268 | 0.049268 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02769 | | | 0.23 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18807.0 ave 18807 max 18807 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: 1.59995e+06 ave 1.59995e+06 max 1.59995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1599946 Ave neighs/atom = 667.20017 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.29 | 15.29 | 15.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102 0 -6989.7756 0 -6989.7756 630.79557 39357.926 107 0 -6990.0295 0 -6990.0295 -15.767833 39390.343 Loop time of 0.550648 on 1 procs for 5 steps with 2398 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 = -6989.77557101256 -6990.02940553261 -6990.02953026042 Force two-norm initial, final = 119.34283 0.77549674 Force max component initial, final = 103.53417 0.52146233 Final line search alpha, max atom move = 0.00044625617 0.00023270578 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54416 | 0.54416 | 0.54416 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012579 | 0.0012579 | 0.0012579 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005226 | | | 0.95 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19043.0 ave 19043 max 19043 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: 1.60015e+06 ave 1.60015e+06 max 1.60015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1600152 Ave neighs/atom = 667.28607 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.80 | 14.80 | 14.80 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6990.0295 0 -6990.0295 -15.767833 Loop time of 1.918e-06 on 1 procs for 0 steps with 2398 atoms 208.6% 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 | | 1.918e-06 | | |100.00 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19051.0 ave 19051 max 19051 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: 1.59901e+06 ave 1.59901e+06 max 1.59901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1599014 Ave neighs/atom = 666.81151 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 5 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 14.80 | 14.80 | 14.80 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 -6990.0295 -6990.0295 28.455709 140.22426 9.8718194 -15.767833 -15.767833 -9.2722797 -16.835991 -21.195229 2.66476 1669.6279 Loop time of 2.626e-06 on 1 procs for 0 steps with 2398 atoms 304.6% 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 | | 2.626e-06 | | |100.00 Nlocal: 2398.00 ave 2398 max 2398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19051.0 ave 19051 max 19051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799507.0 ave 799507 max 799507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59901e+06 ave 1.59901e+06 max 1.59901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1599014 Ave neighs/atom = 666.81151 Neighbor list builds = 0 Dangerous builds = 0 2398 -6990.02953026042 eV 2.66475996036288 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:13