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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 -47.656882 0) to (23.828441 47.656882 3.9173716) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5080835 4.5080835 3.9173716 Created 295 atoms using lattice units in orthogonal box = (0 -47.656882 0) to (23.828441 47.656882 3.9173716) create_atoms CPU = 0.000 seconds 295 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5080835 4.5080835 3.9173716 Created 297 atoms using lattice units in orthogonal box = (0 -47.656882 0) to (23.828441 47.656882 3.9173716) create_atoms CPU = 0.000 seconds 297 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 30 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 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 592 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_343168101490_002#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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2997.3696 0 -2997.3696 147483.86 55 0 -3397.7533 0 -3397.7533 18669.356 Loop time of 0.473621 on 1 procs for 55 steps with 592 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2997.36964418229 -3397.75069287389 -3397.75327405669 Force two-norm initial, final = 1040.1609 0.24518618 Force max component initial, final = 297.02556 0.073677656 Final line search alpha, max atom move = 1 0.073677656 Iterations, force evaluations = 55 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47139 | 0.47139 | 0.47139 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012874 | 0.0012874 | 0.0012874 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009485 | | | 0.20 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3540 ave 3540 max 3540 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: 45980 ave 45980 max 45980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45980 Ave neighs/atom = 77.668919 Neighbor list builds = 0 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -3397.7533 0 -3397.7533 18669.356 8897.0499 66 0 -3398.4117 0 -3398.4117 -169.14223 8954.879 Loop time of 0.0627618 on 1 procs for 11 steps with 592 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 = -3397.75327405669 -3398.41138382564 -3398.41167395522 Force two-norm initial, final = 190.76389 2.7099857 Force max component initial, final = 155.16297 1.9976899 Final line search alpha, max atom move = 0.00024683016 0.00049309011 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060356 | 0.060356 | 0.060356 | 0.0 | 96.17 Neigh | 0.0015255 | 0.0015255 | 0.0015255 | 0.0 | 2.43 Comm | 0.00019532 | 0.00019532 | 0.00019532 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006848 | | | 1.09 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3540 ave 3540 max 3540 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: 45456 ave 45456 max 45456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45456 Ave neighs/atom = 76.783784 Neighbor list builds = 1 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.673 | 4.673 | 4.673 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3398.4117 0 -3398.4117 -169.14223 Loop time of 8.42e-07 on 1 procs for 0 steps with 592 atoms 0.0% 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 | | 8.42e-07 | | |100.00 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3540 ave 3540 max 3540 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: 45456 ave 45456 max 45456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45456 Ave neighs/atom = 76.783784 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 8 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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) = 4.673 | 4.673 | 4.673 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 -3398.4117 -3398.4117 23.754103 96.279005 3.9155205 -169.14223 -169.14223 -356.30482 134.72647 -285.84834 2.4830425 337.46277 Loop time of 5.41e-07 on 1 procs for 0 steps with 592 atoms 184.8% 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 | | 5.41e-07 | | |100.00 Nlocal: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3540 ave 3540 max 3540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22728 ave 22728 max 22728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45456 ave 45456 max 45456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45456 Ave neighs/atom = 76.783784 Neighbor list builds = 0 Dangerous builds = 0 592 -3398.41167395522 eV 2.48304246353017 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00