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 = 4.0899742 4.0899742 4.0899742 Created orthogonal box = (0 -64.408978 0) to (39.442283 64.408978 10.01835) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.3616585 6.2331269 6.6788999 Created 1483 atoms using lattice units in orthogonal box = (0 -64.408978 0) to (39.442283 64.408978 10.01835) create_atoms CPU = 0.001 seconds 1483 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.3616585 6.2331269 6.6788999 Created 1489 atoms using lattice units in orthogonal box = (0 -64.408978 0) to (39.442283 64.408978 10.01835) create_atoms CPU = 0.001 seconds 1489 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 33 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2972 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_104806802344_005#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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.498 | 6.498 | 6.498 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8226.3309 0 -8226.3309 14098.28 114 0 -8444.6989 0 -8444.6989 1971.0249 Loop time of 1.58213 on 1 procs for 114 steps with 2972 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 = -8226.33094213922 -8444.69064662889 -8444.69892020927 Force two-norm initial, final = 120.73561 0.28865015 Force max component initial, final = 24.151006 0.036455496 Final line search alpha, max atom move = 1 0.036455496 Iterations, force evaluations = 114 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 95.00 Neigh | 0.063657 | 0.063657 | 0.063657 | 0.0 | 4.02 Comm | 0.0070961 | 0.0070961 | 0.0070961 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008418 | | | 0.53 Nlocal: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9153 ave 9153 max 9153 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: 395778 ave 395778 max 395778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395778 Ave neighs/atom = 133.16891 Neighbor list builds = 5 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 33 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.495 | 6.495 | 6.495 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -8444.6989 0 -8444.6989 1971.0249 50901.976 117 0 -8444.8229 0 -8444.8229 88.764635 50992.061 Loop time of 0.0391697 on 1 procs for 3 steps with 2972 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 = -8444.69892020926 -8444.82217151317 -8444.82291805409 Force two-norm initial, final = 123.37312 6.0184428 Force max component initial, final = 102.39589 5.3000741 Final line search alpha, max atom move = 0.00012635166 0.00066967313 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038259 | 0.038259 | 0.038259 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015771 | 0.00015771 | 0.00015771 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007531 | | | 1.92 Nlocal: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9145 ave 9145 max 9145 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: 395744 ave 395744 max 395744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395744 Ave neighs/atom = 133.15747 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.746 | 6.746 | 6.746 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8444.8229 0 -8444.8229 88.764635 Loop time of 6.71e-07 on 1 procs for 0 steps with 2972 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9135 ave 9135 max 9135 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: 395672 ave 395672 max 395672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395672 Ave neighs/atom = 133.13324 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 33 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.746 | 6.746 | 6.746 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 -8444.8229 -8444.8229 39.52273 128.90794 10.008661 88.764635 88.764635 166.8686 88.429493 10.995812 2.6556457 1399.79 Loop time of 4.61e-07 on 1 procs for 0 steps with 2972 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9135 ave 9135 max 9135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197836 ave 197836 max 197836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395672 ave 395672 max 395672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395672 Ave neighs/atom = 133.13324 Neighbor list builds = 0 Dangerous builds = 0 2972 -8444.80551966889 eV 2.65564568427816 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01