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 = 3.9218372 3.9218372 3.9218372 Created orthogonal box = (0 -69.273456 0) to (39.995048 69.273456 6.7928212) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1530844 6.2168486 6.7928212 Created 1246 atoms using lattice units in orthogonal box = (0 -69.273456 0) to (39.995048 69.273456 6.7928212) create_atoms CPU = 0.001 seconds 1246 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1530844 6.2168486 6.7928212 Created 1250 atoms using lattice units in orthogonal box = (0 -69.273456 0) to (39.995048 69.273456 6.7928212) create_atoms CPU = 0.001 seconds 1250 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 11 38 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 7.413427192386859 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2496 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_637493005914_001#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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 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) = 6.098 | 6.098 | 6.098 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13455.221 0 -13455.221 106597 78 0 -14569.444 0 -14569.444 15176.967 Loop time of 1.52111 on 1 procs for 78 steps with 2496 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 = -13455.2209273692 -14569.4304863111 -14569.4442193824 Force two-norm initial, final = 1593.2143 0.41686259 Force max component initial, final = 357.67304 0.11389837 Final line search alpha, max atom move = 1 0.11389837 Iterations, force evaluations = 78 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4747 | 1.4747 | 1.4747 | 0.0 | 96.95 Neigh | 0.035992 | 0.035992 | 0.035992 | 0.0 | 2.37 Comm | 0.0051463 | 0.0051463 | 0.0051463 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005279 | | | 0.35 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9081 ave 9081 max 9081 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: 328560 ave 328560 max 328560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328560 Ave neighs/atom = 131.63462 Neighbor list builds = 4 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 11 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.099 | 6.099 | 6.099 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -14569.444 0 -14569.444 15176.967 37640.316 85 0 -14570.743 0 -14570.743 47.110043 37843.386 Loop time of 0.109773 on 1 procs for 7 steps with 2496 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14569.4442193824 -14570.7411319703 -14570.7432218603 Force two-norm initial, final = 636.08832 3.9440948 Force max component initial, final = 479.47786 3.8291095 Final line search alpha, max atom move = 4.0513975e-05 0.00015513245 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10795 | 0.10795 | 0.10795 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00032237 | 0.00032237 | 0.00032237 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001498 | | | 1.36 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8963 ave 8963 max 8963 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: 328610 ave 328610 max 328610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328610 Ave neighs/atom = 131.65465 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 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) = 6.345 | 6.345 | 6.345 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14570.743 0 -14570.743 47.110043 Loop time of 5.61e-07 on 1 procs for 0 steps with 2496 atoms 178.3% 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 | | 5.61e-07 | | |100.00 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8969 ave 8969 max 8969 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: 328024 ave 328024 max 328024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328024 Ave neighs/atom = 131.41987 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 = 7.4134272 ghost atom cutoff = 7.4134272 binsize = 3.7067136, bins = 11 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.413427192386859 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) = 6.345 | 6.345 | 6.345 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 -14570.743 -14570.743 39.998926 139.32033 6.7908973 47.110043 47.110043 -29.426336 8.6892633 162.0672 2.5627129 1313.2169 Loop time of 4.71e-07 on 1 procs for 0 steps with 2496 atoms 424.6% 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 | | 4.71e-07 | | |100.00 Nlocal: 2496 ave 2496 max 2496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8969 ave 8969 max 8969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164012 ave 164012 max 164012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328024 ave 328024 max 328024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328024 Ave neighs/atom = 131.41987 Neighbor list builds = 0 Dangerous builds = 0 2496 -14570.7432218603 eV 2.56271289406626 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01