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 = 2.8665000 2.8665000 2.8665000 Created orthogonal box = (0.0000000 -30.605845 0.0000000) to (21.641601 30.605845 4.0538432) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.1764493 4.8325019 4.0538432 Created 228 atoms using lattice units in orthogonal box = (0.0000000 -30.605845 0.0000000) to (21.641601 30.605845 4.0538432) create_atoms CPU = 0.001 seconds 228 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.1764493 4.8325019 4.0538432 Created 230 atoms using lattice units in orthogonal box = (0.0000000 -30.605845 0.0000000) to (21.641601 30.605845 4.0538432) create_atoms CPU = 0.000 seconds 230 atoms in group lower Displacing atoms ... 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 16 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 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 454 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_960699513424_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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 131353.29 0 131353.29 1.3230243e+08 99 0 -1930.5688 0 -1930.5688 3682.8926 Loop time of 0.647533 on 1 procs for 99 steps with 454 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 = 131353.289177087 -1930.56700267629 -1930.56882146662 Force two-norm initial, final = 855213.66 0.25266436 Force max component initial, final = 298383.88 0.064334659 Final line search alpha, max atom move = 1.0000000 0.064334659 Iterations, force evaluations = 99 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62494 | 0.62494 | 0.62494 | 0.0 | 96.51 Neigh | 0.013497 | 0.013497 | 0.013497 | 0.0 | 2.08 Comm | 0.0053145 | 0.0053145 | 0.0053145 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003781 | | | 0.58 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3892.00 ave 3892 max 3892 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: 75068.0 ave 75068 max 75068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75068 Ave neighs/atom = 165.34802 Neighbor list builds = 3 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.471 | 4.471 | 4.471 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -1930.5688 0 -1930.5688 3682.8926 5370.203 103 0 -1930.6195 0 -1930.6195 220.33029 5380.4648 Loop time of 0.0212828 on 1 procs for 4 steps with 454 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 = -1930.56882146662 -1930.61884696212 -1930.61947676553 Force two-norm initial, final = 32.364277 1.5122834 Force max component initial, final = 32.016987 1.1935938 Final line search alpha, max atom move = 0.00042997018 0.00051320973 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020447 | 0.020447 | 0.020447 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00016426 | 0.00016426 | 0.00016426 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000672 | | | 3.16 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888.00 ave 3888 max 3888 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: 75084.0 ave 75084 max 75084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75084 Ave neighs/atom = 165.38326 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 4.610 | 4.610 | 4.610 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1930.6195 0 -1930.6195 220.33029 Loop time of 1.443e-06 on 1 procs for 0 steps with 454 atoms 207.9% 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 | | 1.443e-06 | | |100.00 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888.00 ave 3888 max 3888 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: 75036.0 ave 75036 max 75036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75036 Ave neighs/atom = 165.27753 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 = 7.673367 ghost atom cutoff = 7.673367 binsize = 3.8366835, bins = 6 17 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.673367000244601 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) = 4.610 | 4.610 | 4.610 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 -1930.6195 -1930.6195 21.628398 61.409576 4.0509729 220.33029 220.33029 66.895999 238.92222 355.17264 2.3111753 420.06117 Loop time of 1.446e-06 on 1 procs for 0 steps with 454 atoms 207.5% 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 | | 1.446e-06 | | |100.00 Nlocal: 454.000 ave 454 max 454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3888.00 ave 3888 max 3888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37518.0 ave 37518 max 37518 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75036.0 ave 75036 max 75036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75036 Ave neighs/atom = 165.27753 Neighbor list builds = 0 Dangerous builds = 0 454 -1930.61947676553 eV 2.31117531084654 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00