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 = 3.0829274 3.0829274 3.0829274 Created orthogonal box = (0.0000000 -32.775050 0.0000000) to (32.771968 32.775050 3.0829274) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.3502612 4.3502612 3.0829274 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -32.775050 0.0000000) to (32.771968 32.775050 3.0829274) create_atoms CPU = 0.000 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.3502612 4.3502612 3.0829274 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -32.775050 0.0000000) to (32.771968 32.775050 3.0829274) create_atoms CPU = 0.000 seconds 227 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 20 1 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, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 6 atoms, new total = 448 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_152208847456_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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.221 | 5.221 | 5.221 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2760.0467 0 -2760.0467 75358.861 108 0 -2905.4721 0 -2905.4721 -12747.994 Loop time of 9.82998 on 1 procs for 108 steps with 448 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2760.04669255902 -2905.46931177132 -2905.47212667761 Force two-norm initial, final = 261.48116 0.24905833 Force max component initial, final = 120.44333 0.081303713 Final line search alpha, max atom move = 1.0000000 0.081303713 Iterations, force evaluations = 108 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8115 | 9.8115 | 9.8115 | 0.0 | 99.81 Neigh | 0.010994 | 0.010994 | 0.010994 | 0.0 | 0.11 Comm | 0.0051489 | 0.0051489 | 0.0051489 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002317 | | | 0.02 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3695.00 ave 3695 max 3695 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: 32440.0 ave 32440 max 32440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32440 Ave neighs/atom = 72.410714 Neighbor list builds = 1 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.221 | 5.221 | 5.221 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108 0 -2905.4721 0 -2905.4721 -12747.994 6622.7624 115 0 -2905.8005 0 -2905.8005 5077.4688 6566.1839 Loop time of 0.408146 on 1 procs for 7 steps with 448 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 = -2905.47212667762 -2905.7986594783 -2905.80049968178 Force two-norm initial, final = 111.14656 1.1991682 Force max component initial, final = 82.602805 1.0950560 Final line search alpha, max atom move = 0.00012116644 0.00013268404 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4075 | 0.4075 | 0.4075 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001618 | 0.0001618 | 0.0001618 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004849 | | | 0.12 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3722.00 ave 3722 max 3722 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: 32818.0 ave 32818 max 32818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32818 Ave neighs/atom = 73.254464 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 5.359 | 5.359 | 5.359 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2905.8005 0 -2905.8005 5077.4688 Loop time of 1.9e-06 on 1 procs for 0 steps with 448 atoms 105.3% 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 | | 1.9e-06 | | |100.00 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3722.00 ave 3722 max 3722 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: 33558.0 ave 33558 max 33558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33558 Ave neighs/atom = 74.906250 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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/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) = 5.359 | 5.359 | 5.359 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 -2905.8005 -2905.8005 32.696442 65.550101 3.0636502 5077.4688 5077.4688 266.58249 14914.353 51.471321 2.5060465 636.08536 Loop time of 2e-06 on 1 procs for 0 steps with 448 atoms 100.0% 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 | | 2e-06 | | |100.00 Nlocal: 448.000 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3722.00 ave 3722 max 3722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16779.0 ave 16779 max 16779 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33558.0 ave 33558 max 33558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33558 Ave neighs/atom = 74.906250 Neighbor list builds = 0 Dangerous builds = 0 448 -2905.80049968178 eV 2.5060464816112 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10