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 = 2.8669669 2.8669669 2.8669669 Created orthogonal box = (0.0000000 -33.922410 0.0000000) to (41.546298 33.922410 7.0226061) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7481484 4.3614528 4.6817374 Created 838 atoms using lattice units in orthogonal box = (0.0000000 -33.922410 0.0000000) to (41.546298 33.922410 7.0226061) create_atoms CPU = 0.001 seconds 838 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7481484 4.3614528 4.6817374 Created 844 atoms using lattice units in orthogonal box = (0.0000000 -33.922410 0.0000000) to (41.546298 33.922410 7.0226061) create_atoms CPU = 0.001 seconds 844 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1682 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_715003088863_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6167.326 0 -6167.326 91045.012 395 0 -6780.6996 0 -6780.6996 -75415.074 Loop time of 9.65959 on 1 procs for 395 steps with 1682 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 = -6167.32598774871 -6780.69365882335 -6780.69959042577 Force two-norm initial, final = 867.36738 0.30107085 Force max component initial, final = 248.85493 0.089621688 Final line search alpha, max atom move = 0.65523876 0.058723604 Iterations, force evaluations = 395 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4919 | 9.4919 | 9.4919 | 0.0 | 98.26 Neigh | 0.05624 | 0.05624 | 0.05624 | 0.0 | 0.58 Comm | 0.054243 | 0.054243 | 0.054243 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05724 | | | 0.59 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221.00 ave 7221 max 7221 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: 262708.0 ave 262708 max 262708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262708 Ave neighs/atom = 156.18787 Neighbor list builds = 3 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press Volume 395 0 -6780.6996 0 -6780.6996 -75415.074 19794.628 434 0 -6818.0495 0 -6818.0495 -522.15165 18411.893 Loop time of 0.562173 on 1 procs for 39 steps with 1682 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 = -6780.69959042578 -6818.04357324766 -6818.04952901456 Force two-norm initial, final = 1650.4410 14.111748 Force max component initial, final = 1214.0130 7.3386014 Final line search alpha, max atom move = 0.00012048129 0.00088416414 Iterations, force evaluations = 39 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52758 | 0.52758 | 0.52758 | 0.0 | 93.85 Neigh | 0.01705 | 0.01705 | 0.01705 | 0.0 | 3.03 Comm | 0.0025455 | 0.0025455 | 0.0025455 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.015 | | | 2.67 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7376.00 ave 7376 max 7376 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: 270740.0 ave 270740 max 270740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270740 Ave neighs/atom = 160.96314 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.684 | 5.684 | 5.684 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6818.0495 0 -6818.0495 -522.15165 Loop time of 2.009e-06 on 1 procs for 0 steps with 1682 atoms 149.3% 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 | | 2.009e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469.00 ave 7469 max 7469 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: 277478.0 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 164.96908 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 11 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 5.684 | 5.684 | 5.684 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 -6818.0495 -6818.0495 40.088161 66.650186 6.8909791 -522.15165 -522.15165 -616.18202 -553.12493 -397.14798 2.2572621 8400.2753 Loop time of 2.076e-06 on 1 procs for 0 steps with 1682 atoms 240.8% 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 | | 2.076e-06 | | |100.00 Nlocal: 1682.00 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7469.00 ave 7469 max 7469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138739.0 ave 138739 max 138739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277478.0 ave 277478 max 277478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277478 Ave neighs/atom = 164.96908 Neighbor list builds = 0 Dangerous builds = 0 1682 -6818.04952901456 eV 2.25726207845638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10