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 = 2.5709721 2.5709721 2.5709721 Created orthogonal box = (0.0000000 -49.185593 0.0000000) to (28.397315 49.185593 4.4530544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1897678 3.7628323 4.4530544 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -49.185593 0.0000000) to (28.397315 49.185593 4.4530544) create_atoms CPU = 0.003 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1897678 3.7628323 4.4530544 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -49.185593 0.0000000) to (28.397315 49.185593 4.4530544) create_atoms CPU = 0.002 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 = 7 22 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 2922 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 = 7 22 1 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) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 9017.9738 0 9017.9738 19615352 5 0 8664.7323 0 8664.7323 19521497 Loop time of 8.32715 on 1 procs for 5 steps with 2922 atoms 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 9017.97378124073 8664.73233922909 8664.73233922909 Force two-norm initial, final = 761.47456 153.82694 Force max component initial, final = 121.28244 18.971400 Final line search alpha, max atom move = 3.0681795e-13 5.8207661e-12 Iterations, force evaluations = 5 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2995 | 8.2995 | 8.2995 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00869 | | | 0.10 Nlocal: 2922.00 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27506.0 ave 27506 max 27506 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: 2.23412e+06 ave 2.23412e+06 max 2.23412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2234116 Ave neighs/atom = 764.58453 Neighbor list builds = 0 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 = 7 22 1 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 : 5 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.71 | 17.71 | 17.71 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5 0 8664.7323 0 8664.7323 19521497 12439.508 6 0 8664.7323 0 8664.7323 19521497 12439.508 Loop time of 6.12931 on 1 procs for 1 steps with 2922 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 8664.73233922946 8664.73233922946 8664.73233922946 Force two-norm initial, final = 262522.58 262522.58 Force max component initial, final = 151617.37 151617.37 Final line search alpha, max atom move = 9.5977891e-20 1.4551915e-14 Iterations, force evaluations = 1 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0878 | 6.0878 | 6.0878 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082692 | 0.0082692 | 0.0082692 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03327 | | | 0.54 Nlocal: 2922.00 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27516.0 ave 27516 max 27516 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: 2.23418e+06 ave 2.23418e+06 max 2.23418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2234184 Ave neighs/atom = 764.60780 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 = 7 22 1 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) = 17.23 | 17.23 | 17.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 8664.7323 0 8664.7323 19521497 Loop time of 2.319e-06 on 1 procs for 0 steps with 2922 atoms 172.5% 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 | | 2.319e-06 | | |100.00 Nlocal: 2922.00 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27516.0 ave 27516 max 27516 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: 2.23418e+06 ave 2.23418e+06 max 2.23418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2234184 Ave neighs/atom = 764.60780 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 = 7 22 1 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) = 17.23 | 17.23 | 17.23 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 8664.7323 8664.7323 28.397315 98.371186 4.4530544 19521497 19521497 19519674 19516890 19527926 1.3763811 455.06533 Loop time of 2.295e-06 on 1 procs for 0 steps with 2922 atoms 261.4% 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 | | 2.295e-06 | | |100.00 Nlocal: 2922.00 ave 2922 max 2922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 27516.0 ave 27516 max 27516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.11709e+06 ave 1.11709e+06 max 1.11709e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.23418e+06 ave 2.23418e+06 max 2.23418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2234184 Ave neighs/atom = 764.60780 Neighbor list builds = 0 Dangerous builds = 0 2922 8664.73233922946 eV 1.37638105711131 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16