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 = 2.8599988 2.8599988 2.8599988 Created orthogonal box = (0.0000000 -29.166380 0.0000000) to (14.583190 29.166380 2.8599988) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3653515 3.3653515 2.8599988 Created 104 atoms using lattice units in orthogonal box = (0.0000000 -29.166380 0.0000000) to (14.583190 29.166380 2.8599988) create_atoms CPU = 0.001 seconds 104 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3653515 3.3653515 2.8599988 Created 106 atoms using lattice units in orthogonal box = (0.0000000 -29.166380 0.0000000) to (14.583190 29.166380 2.8599988) create_atoms CPU = 0.000 seconds 106 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 17 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, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 210 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_763197941039_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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -548.59906 0 -548.59906 359634.07 308 0 -898.93899 0 -898.93899 35050.47 Loop time of 2.34837 on 1 procs for 308 steps with 210 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 = -548.599059384991 -898.938233027436 -898.938990686496 Force two-norm initial, final = 1100.8230 0.14138385 Force max component initial, final = 400.53260 0.047788036 Final line search alpha, max atom move = 1.0000000 0.047788036 Iterations, force evaluations = 308 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2738 | 2.2738 | 2.2738 | 0.0 | 96.82 Neigh | 0.0083713 | 0.0083713 | 0.0083713 | 0.0 | 0.36 Comm | 0.039379 | 0.039379 | 0.039379 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02684 | | | 1.14 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2934.00 ave 2934 max 2934 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: 28256.0 ave 28256 max 28256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28256 Ave neighs/atom = 134.55238 Neighbor list builds = 2 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.409 | 4.409 | 4.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 308 0 -898.93899 0 -898.93899 35050.47 2432.9373 635 0 -919.05206 0 -919.05206 -551.18635 2408.9888 Loop time of 1.58129 on 1 procs for 327 steps with 210 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -898.938990686498 -919.051370466863 -919.052061724089 Force two-norm initial, final = 303.50700 2.1512245 Force max component initial, final = 209.64124 0.93049917 Final line search alpha, max atom move = 0.00087264003 0.00081199082 Iterations, force evaluations = 327 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4674 | 1.4674 | 1.4674 | 0.0 | 92.80 Neigh | 0.011815 | 0.011815 | 0.011815 | 0.0 | 0.75 Comm | 0.024179 | 0.024179 | 0.024179 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07786 | | | 4.92 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3021.00 ave 3021 max 3021 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: 28574.0 ave 28574 max 28574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28574 Ave neighs/atom = 136.06667 Neighbor list builds = 3 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.548 | 4.548 | 4.548 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -919.05206 0 -919.05206 -551.18635 Loop time of 6.465e-06 on 1 procs for 0 steps with 210 atoms 185.6% 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 | | 6.465e-06 | | |100.00 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014.00 ave 3014 max 3014 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: 28454.0 ave 28454 max 28454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28454 Ave neighs/atom = 135.49524 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 5 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.548 | 4.548 | 4.548 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 -919.05206 -919.05206 15.43382 61.242723 2.5486304 -551.18635 -551.18635 -617.83072 -484.24479 -551.48355 2.3583517 1489.9812 Loop time of 6.736e-06 on 1 procs for 0 steps with 210 atoms 237.5% 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 | | 6.736e-06 | | |100.00 Nlocal: 210.000 ave 210 max 210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3014.00 ave 3014 max 3014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14227.0 ave 14227 max 14227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28454.0 ave 28454 max 28454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28454 Ave neighs/atom = 135.49524 Neighbor list builds = 0 Dangerous builds = 0 210 -919.05206172409 eV 2.35835165525261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04