LAMMPS (23 Jun 2022) 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 = 4.0899999 4.0899999 4.0899999 Created orthogonal box = (0 -82.004244 0) to (47.345172 82.004244 7.0840877) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3597993 6.527701 7.0840877 Created 1607 atoms using lattice units in orthogonal box = (0 -82.004244 0) to (47.345172 82.004244 7.0840877) create_atoms CPU = 0.002 seconds 1607 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3597993 6.527701 7.0840877 Created 1609 atoms using lattice units in orthogonal box = (0 -82.004244 0) to (47.345172 82.004244 7.0840877) create_atoms CPU = 0.001 seconds 1609 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 13 44 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 7.550000000000011 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3216 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_681640899874_000#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:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 13 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.550000000000011 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) = 5.858 | 5.858 | 5.858 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8811.607 0 -8811.607 18888.138 109 0 -9135.1385 0 -9135.1385 4344.0625 Loop time of 1.19603 on 1 procs for 109 steps with 3216 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8811.60697075268 -9135.13046974376 -9135.13853373355 Force two-norm initial, final = 211.32819 0.27341897 Force max component initial, final = 30.970516 0.07969003 Final line search alpha, max atom move = 1 0.07969003 Iterations, force evaluations = 109 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1075 | 1.1075 | 1.1075 | 0.0 | 92.59 Neigh | 0.072254 | 0.072254 | 0.072254 | 0.0 | 6.04 Comm | 0.0076188 | 0.0076188 | 0.0076188 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008708 | | | 0.73 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11300 ave 11300 max 11300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 282106 ave 282106 max 282106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282106 Ave neighs/atom = 87.719527 Neighbor list builds = 7 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 13 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.550000000000011 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.865 | 5.865 | 5.865 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -9135.1385 0 -9135.1385 4344.0625 55008.013 115 0 -9135.705 0 -9135.705 -19.054716 55238.723 Loop time of 0.059813 on 1 procs for 6 steps with 3216 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9135.13853373354 -9135.70495711011 -9135.70502995902 Force two-norm initial, final = 289.9304 1.6023544 Force max component initial, final = 255.06713 1.3220576 Final line search alpha, max atom move = 0.00035366449 0.00046756482 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05775 | 0.05775 | 0.05775 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036035 | 0.00036035 | 0.00036035 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001702 | | | 2.85 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11534 ave 11534 max 11534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281962 ave 281962 max 281962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281962 Ave neighs/atom = 87.674751 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.550000000000011 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) = 6.142 | 6.142 | 6.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9135.705 0 -9135.705 -19.054716 Loop time of 7.32e-07 on 1 procs for 0 steps with 3216 atoms 273.2% 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 | | 7.32e-07 | | |100.00 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11558 ave 11558 max 11558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281348 ave 281348 max 281348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281348 Ave neighs/atom = 87.483831 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.55 ghost atom cutoff = 7.55 binsize = 3.775, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.550000000000011 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) = 6.142 | 6.142 | 6.142 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 -9135.705 -9135.705 47.342696 164.76932 7.0813213 -19.054716 -19.054716 -38.343732 -23.475781 4.6553655 2.6072863 1477.7668 Loop time of 5.11e-07 on 1 procs for 0 steps with 3216 atoms 391.4% 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 | | 5.11e-07 | | |100.00 Nlocal: 3216 ave 3216 max 3216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11558 ave 11558 max 11558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140674 ave 140674 max 140674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 281348 ave 281348 max 281348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281348 Ave neighs/atom = 87.483831 Neighbor list builds = 0 Dangerous builds = 0 3216 -9135.70502995902 eV 2.60728626433451 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01