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 = 3.6150007 3.6150007 3.6150007 Created orthogonal box = (0.0000000 -69.159036 0.0000000) to (39.928988 69.159036 6.2613649) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8911621 5.2908552 6.2613649 Created 1464 atoms using lattice units in orthogonal box = (0.0000000 -69.159036 0.0000000) to (39.928988 69.159036 6.2613649) create_atoms CPU = 0.008 seconds 1464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8911621 5.2908552 6.2613649 Created 1466 atoms using lattice units in orthogonal box = (0.0000000 -69.159036 0.0000000) to (39.928988 69.159036 6.2613649) create_atoms CPU = 0.008 seconds 1466 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 13 44 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 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 2930 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_642748370624_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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 13 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.796 | 5.796 | 5.796 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9854.1541 0 -9854.1541 46722.296 59 0 -10273.44 0 -10273.44 5892.8693 Loop time of 2.74233 on 1 procs for 59 steps with 2930 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 = -9854.15410996039 -10273.4306847185 -10273.4402355051 Force two-norm initial, final = 1560.7467 0.22216238 Force max component initial, final = 435.23555 0.031130095 Final line search alpha, max atom move = 1.0000000 0.031130095 Iterations, force evaluations = 59 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5077 | 2.5077 | 2.5077 | 0.0 | 91.44 Neigh | 0.17804 | 0.17804 | 0.17804 | 0.0 | 6.49 Comm | 0.023868 | 0.023868 | 0.023868 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03276 | | | 1.19 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9791.00 ave 9791 max 9791 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: 252776.0 ave 252776 max 252776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252776 Ave neighs/atom = 86.271672 Neighbor list builds = 4 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 13 44 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.796 | 5.796 | 5.796 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -10273.44 0 -10273.44 5892.8693 34580.896 62 0 -10273.727 0 -10273.727 19.060099 34715.655 Loop time of 0.149735 on 1 procs for 3 steps with 2930 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10273.4402355051 -10273.7176831374 -10273.7268215835 Force two-norm initial, final = 227.35885 2.7168808 Force max component initial, final = 170.38780 1.7757014 Final line search alpha, max atom move = 5.7028204e-05 0.00010126506 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14334 | 0.14334 | 0.14334 | 0.0 | 95.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012702 | 0.0012702 | 0.0012702 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005127 | | | 3.42 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9791.00 ave 9791 max 9791 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: 252784.0 ave 252784 max 252784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252784 Ave neighs/atom = 86.274403 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.934 | 5.934 | 5.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10273.727 0 -10273.727 19.060099 Loop time of 6.816e-06 on 1 procs for 0 steps with 2930 atoms 190.7% 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 | | 6.816e-06 | | |100.00 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9791.00 ave 9791 max 9791 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: 252652.0 ave 252652 max 252652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252652 Ave neighs/atom = 86.229352 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 = 6.428375 ghost atom cutoff = 6.428375 binsize = 3.2141875, bins = 13 44 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.428375000000001 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) = 5.934 | 5.934 | 5.934 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 -10273.727 -10273.727 39.970532 138.66324 6.2636011 19.060099 19.060099 -77.578091 52.777991 81.980397 2.2070846 1095.0197 Loop time of 6.585e-06 on 1 procs for 0 steps with 2930 atoms 288.5% 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 | | 6.585e-06 | | |100.00 Nlocal: 2930.00 ave 2930 max 2930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9791.00 ave 9791 max 9791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126326.0 ave 126326 max 126326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 252652.0 ave 252652 max 252652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252652 Ave neighs/atom = 86.229352 Neighbor list builds = 0 Dangerous builds = 0 2930 -10273.7268215835 eV 2.20708459331527 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03