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 = 2.8667458 2.8667458 2.8667458 Created orthogonal box = (0.0000000 -31.011463 0.0000000) to (10.336199 31.011463 2.8667458) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9754611 3.9754611 2.8667458 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.011463 0.0000000) to (10.336199 31.011463 2.8667458) create_atoms CPU = 0.001 seconds 79 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9754611 3.9754611 2.8667458 Created 79 atoms using lattice units in orthogonal box = (0.0000000 -31.011463 0.0000000) to (10.336199 31.011463 2.8667458) 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 154 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_036303866285_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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -647.26758 0 -647.26758 15402.841 42 0 -654.04125 0 -654.04125 -13224.677 Loop time of 0.242323 on 1 procs for 42 steps with 154 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 = -647.267578507255 -654.040680711644 -654.041252594243 Force two-norm initial, final = 17.766657 0.086422182 Force max component initial, final = 6.6366259 0.014712602 Final line search alpha, max atom move = 1.0000000 0.014712602 Iterations, force evaluations = 42 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23505 | 0.23505 | 0.23505 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044065 | 0.0044065 | 0.0044065 | 0.0 | 1.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002871 | | | 1.18 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732.00 ave 2732 max 2732 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: 25452.0 ave 25452 max 25452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25452 Ave neighs/atom = 165.27273 Neighbor list builds = 0 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 3 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 42 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.404 | 4.404 | 4.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42 0 -654.04125 0 -654.04125 -13224.677 1837.8171 48 0 -654.09939 0 -654.09939 613.52518 1825.5656 Loop time of 0.0329389 on 1 procs for 6 steps with 154 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 = -654.041252594242 -654.099310765506 -654.099387194851 Force two-norm initial, final = 25.356773 0.82892768 Force max component initial, final = 18.629949 0.64759241 Final line search alpha, max atom move = 0.018046404 0.011686715 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030707 | 0.030707 | 0.030707 | 0.0 | 93.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055745 | 0.00055745 | 0.00055745 | 0.0 | 1.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001674 | | | 5.08 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732.00 ave 2732 max 2732 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: 25440.0 ave 25440 max 25440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25440 Ave neighs/atom = 165.19481 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.541 | 4.541 | 4.541 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -654.09939 0 -654.09939 613.52518 Loop time of 6.214e-06 on 1 procs for 0 steps with 154 atoms 128.7% 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 | | 6.214e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732.00 ave 2732 max 2732 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: 25476.0 ave 25476 max 25476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25476 Ave neighs/atom = 165.42857 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 3 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.709524 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) = 4.541 | 4.541 | 4.541 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 -654.09939 -654.09939 10.314814 62.022926 2.8535388 613.52518 613.52518 419.06851 855.77695 565.73007 2.3753454 150.19519 Loop time of 6.566e-06 on 1 procs for 0 steps with 154 atoms 289.4% 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 | | 6.566e-06 | | |100.00 Nlocal: 154.000 ave 154 max 154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2732.00 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12738.0 ave 12738 max 12738 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25476.0 ave 25476 max 25476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25476 Ave neighs/atom = 165.42857 Neighbor list builds = 0 Dangerous builds = 0 154 -654.099387194851 eV 2.3753453743262 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00