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 = 4.0515263 4.0515263 4.0515263 Created orthogonal box = (0.0000000 -48.954778 0.0000000) to (59.957114 48.954778 9.9241721) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7493123 6.0355206 6.6161147 Created 1750 atoms using lattice units in orthogonal box = (0.0000000 -48.954778 0.0000000) to (59.957114 48.954778 9.9241721) create_atoms CPU = 0.003 seconds 1750 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7493123 6.0355206 6.6161147 Created 1756 atoms using lattice units in orthogonal box = (0.0000000 -48.954778 0.0000000) to (59.957114 48.954778 9.9241721) create_atoms CPU = 0.002 seconds 1756 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 16 25 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 7.954144000238657 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 3496 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_109933561507_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:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.530 | 6.530 | 6.530 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5823.402 0 -5823.402 256407.68 139 0 -11708.696 0 -11708.696 5463.1473 Loop time of 5.87073 on 1 procs for 139 steps with 3496 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 = -5823.40200485137 -11708.6847957672 -11708.6963217299 Force two-norm initial, final = 5460.4200 0.39154183 Force max component initial, final = 752.14699 0.11691376 Final line search alpha, max atom move = 1.0000000 0.11691376 Iterations, force evaluations = 139 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5633 | 5.5633 | 5.5633 | 0.0 | 94.76 Neigh | 0.23205 | 0.23205 | 0.23205 | 0.0 | 3.95 Comm | 0.030329 | 0.030329 | 0.030329 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04507 | | | 0.77 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10149.0 ave 10149 max 10149 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: 464484.0 ave 464484 max 464484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464484 Ave neighs/atom = 132.86156 Neighbor list builds = 7 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.533 | 6.533 | 6.533 Mbytes Step Temp E_pair E_mol TotEng Press Volume 139 0 -11708.696 0 -11708.696 5463.1473 58258.606 147 0 -11709.927 0 -11709.927 -9.0960346 58587.805 Loop time of 0.258698 on 1 procs for 8 steps with 3496 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 = -11708.69632173 -11709.9272110265 -11709.9272880223 Force two-norm initial, final = 415.50563 1.1581599 Force max component initial, final = 387.70437 0.79410305 Final line search alpha, max atom move = 0.00032672049 0.00025944974 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25085 | 0.25085 | 0.25085 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00096763 | 0.00096763 | 0.00096763 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006877 | | | 2.66 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10153.0 ave 10153 max 10153 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: 464436.0 ave 464436 max 464436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464436 Ave neighs/atom = 132.84783 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.670 | 6.670 | 6.670 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11709.927 0 -11709.927 -9.0960346 Loop time of 2.356e-06 on 1 procs for 0 steps with 3496 atoms 169.8% 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 | | 2.356e-06 | | |100.00 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131.0 ave 10131 max 10131 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: 463930.0 ave 463930 max 463930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463930 Ave neighs/atom = 132.70309 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 = 7.954144 ghost atom cutoff = 7.954144 binsize = 3.977072, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.954144000238657 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) = 6.670 | 6.670 | 6.670 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 -11709.927 -11709.927 59.927243 98.565912 9.9187328 -9.0960346 -9.0960346 -21.705189 -12.592511 7.0095957 2.597483 1953.5892 Loop time of 2.904e-06 on 1 procs for 0 steps with 3496 atoms 309.9% 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 | | 2.904e-06 | | |100.00 Nlocal: 3496.00 ave 3496 max 3496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10131.0 ave 10131 max 10131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 231965.0 ave 231965 max 231965 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463930.0 ave 463930 max 463930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463930 Ave neighs/atom = 132.70309 Neighbor list builds = 0 Dangerous builds = 0 3496 -11709.92728799 eV 2.59748300370126 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06