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 -47.906636 0.0000000) to (29.336703 47.906636 8.8453488) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3339460 5.4439359 5.8968992 Created 1047 atoms using lattice units in orthogonal box = (0.0000000 -47.906636 0.0000000) to (29.336703 47.906636 8.8453488) create_atoms CPU = 0.002 seconds 1047 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3339460 5.4439359 5.8968992 Created 1071 atoms using lattice units in orthogonal box = (0.0000000 -47.906636 0.0000000) to (29.336703 47.906636 8.8453488) create_atoms CPU = 0.001 seconds 1071 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 = 9 29 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 = 2118 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_260546967793_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 = 9 29 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) = 5.520 | 5.520 | 5.520 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8089.3769 0 -8089.3769 95080.701 361 0 -8977.1815 0 -8977.1815 9380.4791 Loop time of 84.8223 on 1 procs for 361 steps with 2118 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 = -8089.3769046669 -8977.17264577029 -8977.18149501438 Force two-norm initial, final = 662.04663 0.31357335 Force max component initial, final = 99.588128 0.093283966 Final line search alpha, max atom move = 0.98246828 0.091648538 Iterations, force evaluations = 361 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.481 | 84.481 | 84.481 | 0.0 | 99.60 Neigh | 0.21671 | 0.21671 | 0.21671 | 0.0 | 0.26 Comm | 0.053381 | 0.053381 | 0.053381 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07106 | | | 0.08 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851.00 ave 6851 max 6851 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: 261690.0 ave 261690 max 261690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261690 Ave neighs/atom = 123.55524 Neighbor list builds = 12 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 = 9 29 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 : 361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.521 | 5.521 | 5.521 Mbytes Step Temp E_pair E_mol TotEng Press Volume 361 0 -8977.1815 0 -8977.1815 9380.4791 24862.909 366 0 -8977.6892 0 -8977.6892 -607.29234 25006.352 Loop time of 0.908089 on 1 procs for 5 steps with 2118 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 = -8977.18149501439 -8977.68210116297 -8977.68919602881 Force two-norm initial, final = 259.45643 18.582821 Force max component initial, final = 189.96949 14.854496 Final line search alpha, max atom move = 5.1906446e-05 0.00077104407 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90535 | 0.90535 | 0.90535 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040214 | 0.00040214 | 0.00040214 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002336 | | | 0.26 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841.00 ave 6841 max 6841 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: 262312.0 ave 262312 max 262312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262312 Ave neighs/atom = 123.84891 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 = 9 29 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) = 5.659 | 5.659 | 5.659 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8977.6892 0 -8977.6892 -607.29234 Loop time of 2.46e-06 on 1 procs for 0 steps with 2118 atoms 162.6% 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 | | 2.46e-06 | | |100.00 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6848.00 ave 6848 max 6848 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: 259812.0 ave 259812 max 259812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259812 Ave neighs/atom = 122.66856 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 = 9 29 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) = 5.659 | 5.659 | 5.659 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 -8977.6892 -8977.6892 29.326047 96.235836 8.8605359 -607.29234 -607.29234 -951.39342 -176.16537 -694.31823 2.302612 5657.2404 Loop time of 2.583e-06 on 1 procs for 0 steps with 2118 atoms 271.0% 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 | | 2.583e-06 | | |100.00 Nlocal: 2118.00 ave 2118 max 2118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6848.00 ave 6848 max 6848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129906.0 ave 129906 max 129906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 259812.0 ave 259812 max 259812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259812 Ave neighs/atom = 122.66856 Neighbor list builds = 0 Dangerous builds = 0 2118 -8977.68919602881 eV 2.30261197692069 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:26