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 = 4.1288715 4.1288715 4.1288715 Created orthogonal box = (0.0000000 -78.989962 0.0000000) to (45.604876 78.989962 7.1514151) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.7285882 6.0429479 7.1514151 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -78.989962 0.0000000) to (45.604876 78.989962 7.1514151) create_atoms CPU = 0.004 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.7285882 6.0429479 7.1514151 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -78.989962 0.0000000) to (45.604876 78.989962 7.1514151) create_atoms CPU = 0.003 seconds 1466 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 35 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 2924 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_122703700223_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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.004 | 7.004 | 7.004 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10626.842 0 -10626.842 9845.479 125 0 -10842.086 0 -10842.086 475.4342 Loop time of 9.37483 on 1 procs for 125 steps with 2924 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 = -10626.8421788555 -10842.075736451 -10842.0856809947 Force two-norm initial, final = 247.03014 0.23887716 Force max component initial, final = 44.742182 0.051709131 Final line search alpha, max atom move = 0.96041168 0.049662053 Iterations, force evaluations = 125 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1367 | 9.1367 | 9.1367 | 0.0 | 97.46 Neigh | 0.1608 | 0.1608 | 0.1608 | 0.0 | 1.72 Comm | 0.039859 | 0.039859 | 0.039859 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03743 | | | 0.40 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12398.0 ave 12398 max 12398 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: 523012.0 ave 523012 max 523012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523012 Ave neighs/atom = 178.86867 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -10842.086 0 -10842.086 475.4342 51523.478 128 0 -10842.113 0 -10842.113 -12.257311 51547.848 Loop time of 0.276698 on 1 procs for 3 steps with 2924 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 = -10842.0856809947 -10842.1131597006 -10842.1131823933 Force two-norm initial, final = 39.063282 0.74646127 Force max component initial, final = 38.733613 0.50753240 Final line search alpha, max atom move = 0.0015643670 0.00079396693 Iterations, force evaluations = 3 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2727 | 0.2727 | 0.2727 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067016 | 0.00067016 | 0.00067016 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003325 | | | 1.20 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12391.0 ave 12391 max 12391 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: 522300.0 ave 522300 max 522300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522300 Ave neighs/atom = 178.62517 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.142 | 7.142 | 7.142 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10842.113 0 -10842.113 -12.257311 Loop time of 2.114e-06 on 1 procs for 0 steps with 2924 atoms 141.9% 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 | | 2.114e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12399.0 ave 12399 max 12399 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: 521628.0 ave 521628 max 521628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521628 Ave neighs/atom = 178.39535 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.142 | 7.142 | 7.142 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 -10842.113 -10842.113 45.579401 158.22239 7.1478264 -12.257311 -12.257311 -12.852622 -15.799001 -8.1203094 2.6367554 1346.8881 Loop time of 8.079e-06 on 1 procs for 0 steps with 2924 atoms 74.3% 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 | | 8.079e-06 | | |100.00 Nlocal: 2924.00 ave 2924 max 2924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12399.0 ave 12399 max 12399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 260814.0 ave 260814 max 260814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 521628.0 ave 521628 max 521628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521628 Ave neighs/atom = 178.39535 Neighbor list builds = 0 Dangerous builds = 0 2924 -10842.1131823933 eV 2.63675537600041 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10