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 = 3.3901167 3.3901167 3.3901167 Created orthogonal box = (0.0000000 -51.189639 0.0000000) to (36.196541 51.189639 4.7943490) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7152433 5.8374150 4.7943490 Created 456 atoms using lattice units in orthogonal box = (0.0000000 -51.189639 0.0000000) to (36.196541 51.189639 4.7943490) create_atoms CPU = 0.001 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7152433 5.8374150 4.7943490 Created 458 atoms using lattice units in orthogonal box = (0.0000000 -51.189639 0.0000000) to (36.196541 51.189639 4.7943490) create_atoms CPU = 0.001 seconds 458 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 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 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 910 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.96 | 14.96 | 14.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 13357545 0 13357545 4.8362285e+09 226 0 -32576.442 0 -32576.442 -8717.5442 Loop time of 8.70925 on 1 procs for 226 steps with 910 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 = 13357545.3178001 -32576.4102889293 -32576.4418958311 Force two-norm initial, final = 1.1213927e+08 3.4938616 Force max component initial, final = 35642284.0 0.77983891 Final line search alpha, max atom move = 0.084253379 0.065704063 Iterations, force evaluations = 226 414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0296 | 8.0296 | 8.0296 | 0.0 | 92.20 Neigh | 0.51045 | 0.51045 | 0.51045 | 0.0 | 5.86 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 1.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04021 | | | 0.46 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 24952.0 ave 24952 max 24952 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: 1.68844e+06 ave 1.68844e+06 max 1.68844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1688436 Ave neighs/atom = 1855.4242 Neighbor list builds = 7 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 10 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.34 | 15.34 | 15.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 226 0 -32576.442 0 -32576.442 -8717.5442 17766.782 256 0 -32697.588 0 -32697.588 776.98066 17718.48 Loop time of 0.763971 on 1 procs for 30 steps with 910 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 = -32576.4418958312 -32697.5603207467 -32697.5879393176 Force two-norm initial, final = 8645.1387 63.064974 Force max component initial, final = 7116.8317 32.316891 Final line search alpha, max atom move = 8.5758258e-06 0.00027714402 Iterations, force evaluations = 30 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66508 | 0.66508 | 0.66508 | 0.0 | 87.06 Neigh | 0.066131 | 0.066131 | 0.066131 | 0.0 | 8.66 Comm | 0.0071135 | 0.0071135 | 0.0071135 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02565 | | | 3.36 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25137.0 ave 25137 max 25137 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: 1.69431e+06 ave 1.69431e+06 max 1.69431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1694312 Ave neighs/atom = 1861.8813 Neighbor list builds = 1 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.86 | 14.86 | 14.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -32697.588 0 -32697.588 776.98066 Loop time of 1.799e-06 on 1 procs for 0 steps with 910 atoms 166.8% 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 | | 1.799e-06 | | |100.00 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25153.0 ave 25153 max 25153 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: 1.69544e+06 ave 1.69544e+06 max 1.69544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1695440 Ave neighs/atom = 1863.1209 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 4 11 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 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) = 14.86 | 14.86 | 14.86 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 -32697.588 -32697.588 35.360711 103.339 4.8488778 776.98066 776.98066 -318.97859 2949.6171 -299.69654 2.8112742 6256.7278 Loop time of 2.122e-06 on 1 procs for 0 steps with 910 atoms 235.6% 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 | | 2.122e-06 | | |100.00 Nlocal: 910.000 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 25153.0 ave 25153 max 25153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 847720.0 ave 847720 max 847720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.69544e+06 ave 1.69544e+06 max 1.69544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1695440 Ave neighs/atom = 1863.1209 Neighbor list builds = 0 Dangerous builds = 0 910 -32697.587939318 eV 2.81127424812667 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10