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 -31.013856 0.0000000) to (10.336996 31.013856 2.8669669) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9757678 3.9757678 2.8669669 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.013856 0.0000000) to (10.336996 31.013856 2.8669669) create_atoms CPU = 0.001 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9757678 3.9757678 2.8669669 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.013856 0.0000000) to (10.336996 31.013856 2.8669669) create_atoms CPU = 0.001 seconds 79 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 = 3 17 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 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 158 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 = 3 17 1 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) = 4.406 | 4.406 | 4.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -595.84416 0 -595.84416 62304.56 238 0 -634.6219 0 -634.6219 -60562.17 Loop time of 1.54841 on 1 procs for 238 steps with 158 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -595.844157097274 -634.621271628037 -634.621898549268 Force two-norm initial, final = 37.594230 0.084879603 Force max component initial, final = 13.350560 0.038757351 Final line search alpha, max atom move = 1.0000000 0.038757351 Iterations, force evaluations = 238 467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4959 | 1.4959 | 1.4959 | 0.0 | 96.61 Neigh | 0.0038706 | 0.0038706 | 0.0038706 | 0.0 | 0.25 Comm | 0.030079 | 0.030079 | 0.030079 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01853 | | | 1.20 Nlocal: 158.000 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2997.00 ave 2997 max 2997 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: 25806.0 ave 25806 max 25806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25806 Ave neighs/atom = 163.32911 Neighbor list builds = 1 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 = 3 17 1 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 : 238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.405 | 4.405 | 4.405 Mbytes Step Temp E_pair E_mol TotEng Press Volume 238 0 -634.6219 0 -634.6219 -60562.17 1838.2425 505 0 -647.06715 0 -647.06715 21398.561 1652.195 Loop time of 1.02814 on 1 procs for 267 steps with 158 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -634.621898549269 -647.066734588244 -647.067152758038 Force two-norm initial, final = 120.02789 1.7142154 Force max component initial, final = 103.87395 1.0713020 Final line search alpha, max atom move = 0.0017290124 0.0018522946 Iterations, force evaluations = 267 278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95745 | 0.95745 | 0.95745 | 0.0 | 93.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01708 | 0.01708 | 0.01708 | 0.0 | 1.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05361 | | | 5.21 Nlocal: 158.000 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 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: 25504.0 ave 25504 max 25504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25504 Ave neighs/atom = 161.41772 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 = 3 17 1 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -647.06715 0 -647.06715 21398.561 Loop time of 6.756e-06 on 1 procs for 0 steps with 158 atoms 192.4% 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 | | 6.756e-06 | | |100.00 Nlocal: 158.000 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 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: 26782.0 ave 26782 max 26782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26782 Ave neighs/atom = 169.50633 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 = 3 17 1 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) = 4.545 | 4.545 | 4.545 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 -647.06715 -647.06715 10.412459 62.027712 2.5581279 21398.561 21398.561 809.7661 62458.957 926.95906 2.2994628 256.38069 Loop time of 6.796e-06 on 1 procs for 0 steps with 158 atoms 264.9% 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 | | 6.796e-06 | | |100.00 Nlocal: 158.000 ave 158 max 158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13391.0 ave 13391 max 13391 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26782.0 ave 26782 max 26782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26782 Ave neighs/atom = 169.50633 Neighbor list builds = 0 Dangerous builds = 0 158 -647.067152758037 eV 2.29946279685032 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03