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 = 3.1435003 3.1435003 3.1435003 Created orthogonal box = (0.0000000 -38.112915 0.0000000) to (31.119065 38.112915 7.6999717) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4455807 4.4076161 5.1333145 Created 588 atoms using lattice units in orthogonal box = (0.0000000 -38.112915 0.0000000) to (31.119065 38.112915 7.6999717) create_atoms CPU = 0.001 seconds 588 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4455807 4.4076161 5.1333145 Created 590 atoms using lattice units in orthogonal box = (0.0000000 -38.112915 0.0000000) to (31.119065 38.112915 7.6999717) create_atoms CPU = 0.001 seconds 590 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 16 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 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 1177 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_534363225491_004#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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 5.872 | 5.872 | 5.872 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2404.7735 0 -2404.7735 500765.26 233 0 -7806.1234 0 -7806.1234 26965.761 Loop time of 5.10022 on 1 procs for 233 steps with 1177 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 = -2404.77347241252 -7806.11621801587 -7806.12335332498 Force two-norm initial, final = 6121.6141 0.50320250 Force max component initial, final = 1720.9988 0.093104855 Final line search alpha, max atom move = 0.82960614 0.077240359 Iterations, force evaluations = 233 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9476 | 4.9476 | 4.9476 | 0.0 | 97.01 Neigh | 0.10141 | 0.10141 | 0.10141 | 0.0 | 1.99 Comm | 0.029488 | 0.029488 | 0.029488 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02176 | | | 0.43 Nlocal: 1177.00 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7685.00 ave 7685 max 7685 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: 324282.0 ave 324282 max 324282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324282 Ave neighs/atom = 275.51572 Neighbor list builds = 6 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step Temp E_pair E_mol TotEng Press Volume 233 0 -7806.1234 0 -7806.1234 26965.761 18264.923 244 0 -7809.695 0 -7809.695 -232.45578 18434.995 Loop time of 0.162672 on 1 procs for 11 steps with 1177 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 = -7806.12335332498 -7809.6932592776 -7809.69504448165 Force two-norm initial, final = 688.41371 5.4276955 Force max component initial, final = 568.10410 2.9638045 Final line search alpha, max atom move = 0.00013395123 0.00039700525 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15833 | 0.15833 | 0.15833 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079425 | 0.00079425 | 0.00079425 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003552 | | | 2.18 Nlocal: 1177.00 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7632.00 ave 7632 max 7632 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: 325376.0 ave 325376 max 325376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325376 Ave neighs/atom = 276.44520 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.009 | 6.009 | 6.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7809.695 0 -7809.695 -232.45578 Loop time of 1.753e-06 on 1 procs for 0 steps with 1177 atoms 114.1% 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 | | 1.753e-06 | | |100.00 Nlocal: 1177.00 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642.00 ave 7642 max 7642 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: 322482.0 ave 322482 max 322482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322482 Ave neighs/atom = 273.98641 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 = 10.01655 ghost atom cutoff = 10.01655 binsize = 5.008275, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.01655 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) = 6.009 | 6.009 | 6.009 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 -7809.695 -7809.695 31.230743 76.992577 7.6667599 -232.45578 -232.45578 -258.50721 -246.5574 -192.30274 2.5275411 4610.573 Loop time of 2.083e-06 on 1 procs for 0 steps with 1177 atoms 240.0% 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 | | 2.083e-06 | | |100.00 Nlocal: 1177.00 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7642.00 ave 7642 max 7642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161241.0 ave 161241 max 161241 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322482.0 ave 322482 max 322482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322482 Ave neighs/atom = 273.98641 Neighbor list builds = 0 Dangerous builds = 0 1177 -7809.69504448165 eV 2.52754107591533 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05