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 = 3.6406460 3.6406460 3.6406460 Created orthogonal box = (0.0000000 -65.531628 0.0000000) to (46.337859 65.531628 5.1486510) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2927956 6.0677434 5.1486510 Created 1295 atoms using lattice units in orthogonal box = (0.0000000 -65.531628 0.0000000) to (46.337859 65.531628 5.1486510) create_atoms CPU = 0.004 seconds 1295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2927956 6.0677434 5.1486510 Created 1299 atoms using lattice units in orthogonal box = (0.0000000 -65.531628 0.0000000) to (46.337859 65.531628 5.1486510) create_atoms CPU = 0.003 seconds 1299 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 2584 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_945018740343_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.03 | 12.03 | 12.03 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7566.0488 0 -7566.0488 79103.249 87 0 -8442.8732 0 -8442.8732 -622.41347 Loop time of 17.6827 on 1 procs for 87 steps with 2584 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 = -7566.04875590245 -8442.86609219328 -8442.87320477124 Force two-norm initial, final = 1481.7305 0.22271639 Force max component initial, final = 261.11702 0.010567854 Final line search alpha, max atom move = 1.0000000 0.010567854 Iterations, force evaluations = 87 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 99.15 Neigh | 0.082571 | 0.082571 | 0.082571 | 0.0 | 0.47 Comm | 0.039659 | 0.039659 | 0.039659 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02841 | | | 0.16 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17247.0 ave 17247 max 17247 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: 820794.0 ave 820794 max 820794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820794 Ave neighs/atom = 317.64474 Neighbor list builds = 2 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.02 | 12.02 | 12.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -8442.8732 0 -8442.8732 -622.41347 31268.739 90 0 -8443.0477 0 -8443.0477 108.43019 31253.328 Loop time of 0.511018 on 1 procs for 3 steps with 2584 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 = -8442.87320477126 -8443.0408361482 -8443.04771209849 Force two-norm initial, final = 107.06537 3.7055895 Force max component initial, final = 73.027886 2.4226661 Final line search alpha, max atom move = 6.2638350e-05 0.00015175181 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50768 | 0.50768 | 0.50768 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062514 | 0.00062514 | 0.00062514 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002715 | | | 0.53 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16271.0 ave 16271 max 16271 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: 820156.0 ave 820156 max 820156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820156 Ave neighs/atom = 317.39783 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 11.54 | 11.54 | 11.54 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8443.0477 0 -8443.0477 108.43019 Loop time of 2.4e-06 on 1 procs for 0 steps with 2584 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16461.0 ave 16461 max 16461 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: 820146.0 ave 820146 max 820146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820146 Ave neighs/atom = 317.39396 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 11.54 | 11.54 | 11.54 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 -8443.0477 -8443.0477 46.453289 130.83674 5.1422133 108.43019 108.43019 124.50539 112.08756 88.697602 2.309656 1804.2339 Loop time of 2.86e-06 on 1 procs for 0 steps with 2584 atoms 209.8% 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 | | 2.86e-06 | | |100.00 Nlocal: 2584.00 ave 2584 max 2584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16461.0 ave 16461 max 16461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 410073.0 ave 410073 max 410073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820146.0 ave 820146 max 820146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820146 Ave neighs/atom = 317.39396 Neighbor list builds = 0 Dangerous builds = 0 2584 -8443.04771209849 eV 2.30965598217842 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:19