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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 -30.408713 0.0000000) to (30.405852 30.408713 2.8603420) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0361751 4.0361751 2.8603420 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.408713 0.0000000) to (30.405852 30.408713 2.8603420) create_atoms CPU = 0.001 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0361751 4.0361751 2.8603420 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.408713 0.0000000) to (30.405852 30.408713 2.8603420) 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 16 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 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 442 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.476 | 4.476 | 4.476 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1870.8264 0 -1870.8264 -14652.912 135 0 -1909.189 0 -1909.189 -20601.069 Loop time of 0.967605 on 1 procs for 135 steps with 442 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1870.82635341981 -1909.18738658124 -1909.18904107266 Force two-norm initial, final = 29.989627 0.19650815 Force max component initial, final = 13.070211 0.075363498 Final line search alpha, max atom move = 1.0000000 0.075363498 Iterations, force evaluations = 135 253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94287 | 0.94287 | 0.94287 | 0.0 | 97.44 Neigh | 0.0087134 | 0.0087134 | 0.0087134 | 0.0 | 0.90 Comm | 0.009747 | 0.009747 | 0.009747 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006276 | | | 0.65 Nlocal: 442.000 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5029.00 ave 5029 max 5029 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: 73024.0 ave 73024 max 73024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73024 Ave neighs/atom = 165.21267 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 135 0 -1909.189 0 -1909.189 -20601.069 5289.3606 216 0 -1924.1226 0 -1924.1226 33019.299 5160.7471 Loop time of 0.353853 on 1 procs for 81 steps with 442 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 = -1909.18904107267 -1924.12099031116 -1924.12257507018 Force two-norm initial, final = 372.54121 4.1562845 Force max component initial, final = 366.51447 2.9331376 Final line search alpha, max atom move = 0.00025591630 0.00075063773 Iterations, force evaluations = 81 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33301 | 0.33301 | 0.33301 | 0.0 | 94.11 Neigh | 0.0039351 | 0.0039351 | 0.0039351 | 0.0 | 1.11 Comm | 0.0032639 | 0.0032639 | 0.0032639 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01365 | | | 3.86 Nlocal: 442.000 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001.00 ave 5001 max 5001 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: 72704.0 ave 72704 max 72704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72704 Ave neighs/atom = 164.48869 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1924.1226 0 -1924.1226 33019.299 Loop time of 1.708e-06 on 1 procs for 0 steps with 442 atoms 175.6% 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 | | 1.708e-06 | | |100.00 Nlocal: 442.000 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001.00 ave 5001 max 5001 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: 72614.0 ave 72614 max 72614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72614 Ave neighs/atom = 164.28507 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 9 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 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) = 4.615 | 4.615 | 4.615 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 -1924.1226 -1924.1226 31.495323 60.817426 2.6942536 33019.299 33019.299 -287.60485 98487.771 857.73025 2.3610426 1646.0995 Loop time of 1.514e-06 on 1 procs for 0 steps with 442 atoms 198.2% 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 | | 1.514e-06 | | |100.00 Nlocal: 442.000 ave 442 max 442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5001.00 ave 5001 max 5001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36307.0 ave 36307 max 36307 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72614.0 ave 72614 max 72614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72614 Ave neighs/atom = 164.28507 Neighbor list builds = 0 Dangerous builds = 0 442 -1924.12257507018 eV 2.36104261923665 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01