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 -36.490583 0.0000000) to (8.6002373 36.490583 4.0541907) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7779096 4.0541907 4.0541907 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.490583 0.0000000) to (8.6002373 36.490583 4.0541907) create_atoms CPU = 0.001 seconds 110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7779096 4.0541907 4.0541907 Created 110 atoms using lattice units in orthogonal box = (0.0000000 -36.490583 0.0000000) to (8.6002373 36.490583 4.0541907) create_atoms CPU = 0.000 seconds 110 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 19 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 7.709524 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 212 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 19 2 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) = 4.430 | 4.430 | 4.430 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -887.59702 0 -887.59702 11162.275 45 0 -900.03358 0 -900.03358 -16471.221 Loop time of 0.140862 on 1 procs for 45 steps with 212 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 = -887.597016682184 -900.032685094288 -900.033575120636 Force two-norm initial, final = 35.881265 0.11632901 Force max component initial, final = 13.766639 0.019958577 Final line search alpha, max atom move = 1.0000000 0.019958577 Iterations, force evaluations = 45 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13611 | 0.13611 | 0.13611 | 0.0 | 96.63 Neigh | 0.0019762 | 0.0019762 | 0.0019762 | 0.0 | 1.40 Comm | 0.0017472 | 0.0017472 | 0.0017472 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001025 | | | 0.73 Nlocal: 212.000 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983.00 ave 2983 max 2983 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: 34960.0 ave 34960 max 34960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34960 Ave neighs/atom = 164.90566 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 = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 3 19 2 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.431 | 4.431 | 4.431 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -900.03358 0 -900.03358 -16471.221 2544.6345 51 0 -900.14246 0 -900.14246 -956.76276 2525.7904 Loop time of 0.0161502 on 1 procs for 6 steps with 212 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 = -900.033575120634 -900.14240849582 -900.142462444076 Force two-norm initial, final = 40.528683 0.31320900 Force max component initial, final = 32.571643 0.11674197 Final line search alpha, max atom move = 0.0017245815 0.00020133103 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015235 | 0.015235 | 0.015235 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019106 | 0.00019106 | 0.00019106 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007243 | | | 4.48 Nlocal: 212.000 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3046.00 ave 3046 max 3046 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: 35060.0 ave 35060 max 35060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35060 Ave neighs/atom = 165.37736 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 19 2 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) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -900.14246 0 -900.14246 -956.76276 Loop time of 1.573e-06 on 1 procs for 0 steps with 212 atoms 127.1% 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 | | 1.573e-06 | | |100.00 Nlocal: 212.000 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3046.00 ave 3046 max 3046 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: 35068.0 ave 35068 max 35068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35068 Ave neighs/atom = 165.41509 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 19 2 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) = 4.569 | 4.569 | 4.569 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 -900.14246 -900.14246 8.5763991 72.981167 4.0353529 -956.76276 -956.76276 -73.847296 -2834.7568 38.315799 2.3567515 224.0464 Loop time of 1.419e-06 on 1 procs for 0 steps with 212 atoms 211.4% 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 | | 1.419e-06 | | |100.00 Nlocal: 212.000 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3046.00 ave 3046 max 3046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17534.0 ave 17534 max 17534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35068.0 ave 35068 max 35068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35068 Ave neighs/atom = 165.41509 Neighbor list builds = 0 Dangerous builds = 0 212 -900.142462444076 eV 2.35675151704762 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00