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 = 3.6110985 3.6110985 3.6110985 Created orthogonal box = (0.0000000 -37.873521 0.0000000) to (46.385401 37.873521 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9035964 5.5088758 5.8968992 Created 1319 atoms using lattice units in orthogonal box = (0.0000000 -37.873521 0.0000000) to (46.385401 37.873521 8.8453488) create_atoms CPU = 0.002 seconds 1319 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9035964 5.5088758 5.8968992 Created 1325 atoms using lattice units in orthogonal box = (0.0000000 -37.873521 0.0000000) to (46.385401 37.873521 8.8453488) create_atoms CPU = 0.002 seconds 1325 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2644 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_110119204723_001#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.963 | 5.963 | 5.963 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9850.9914 0 -9850.9914 97089.361 448 0 -11212.165 0 -11212.165 8170.0604 Loop time of 156.041 on 1 procs for 448 steps with 2644 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9850.99142593921 -11212.154513582 -11212.1646689615 Force two-norm initial, final = 1087.9435 0.34029316 Force max component initial, final = 177.09775 0.076572498 Final line search alpha, max atom move = 1.0000000 0.076572498 Iterations, force evaluations = 448 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.52 | 155.52 | 155.52 | 0.0 | 99.67 Neigh | 0.32626 | 0.32626 | 0.32626 | 0.0 | 0.21 Comm | 0.079522 | 0.079522 | 0.079522 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1128 | | | 0.07 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7504.00 ave 7504 max 7504 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: 316704.0 ave 316704 max 316704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316704 Ave neighs/atom = 119.78215 Neighbor list builds = 13 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.963 | 5.963 | 5.963 Mbytes Step Temp E_pair E_mol TotEng Press Volume 448 0 -11212.165 0 -11212.165 8170.0604 31078.636 459 0 -11214.625 0 -11214.625 13.330485 31226.142 Loop time of 2.42766 on 1 procs for 11 steps with 2644 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 = -11212.1646689615 -11214.6244969467 -11214.6247227567 Force two-norm initial, final = 435.91811 1.2716021 Force max component initial, final = 377.67132 0.62619983 Final line search alpha, max atom move = 0.00042245804 0.00026454315 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4207 | 2.4207 | 2.4207 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081641 | 0.00081641 | 0.00081641 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006125 | | | 0.25 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7498.00 ave 7498 max 7498 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: 316800.0 ave 316800 max 316800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316800 Ave neighs/atom = 119.81846 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.101 | 6.101 | 6.101 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11214.625 0 -11214.625 13.330485 Loop time of 2.265e-06 on 1 procs for 0 steps with 2644 atoms 176.6% 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 | | 2.265e-06 | | |100.00 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7473.00 ave 7473 max 7473 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: 305852.0 ave 305852 max 305852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305852 Ave neighs/atom = 115.67776 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 6.101 | 6.101 | 6.101 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 -11214.625 -11214.625 46.026071 75.961531 8.9314242 13.330485 13.330485 31.880679 7.8786687 0.23210757 2.3354461 12837.078 Loop time of 2.737e-06 on 1 procs for 0 steps with 2644 atoms 182.7% 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 | | 2.737e-06 | | |100.00 Nlocal: 2644.00 ave 2644 max 2644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7473.00 ave 7473 max 7473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152926.0 ave 152926 max 152926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305852.0 ave 305852 max 305852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305852 Ave neighs/atom = 115.67776 Neighbor list builds = 0 Dangerous builds = 0 2644 -11214.6247227567 eV 2.33544609925173 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:02:39