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 = 4.0320000 4.0320000 4.0320000 Created orthogonal box = (0.0000000 -42.287973 0.0000000) to (51.791977 42.287973 9.8763426) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5917062 6.1509778 6.5842284 Created 1317 atoms using lattice units in orthogonal box = (0.0000000 -42.287973 0.0000000) to (51.791977 42.287973 9.8763426) create_atoms CPU = 0.002 seconds 1317 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5917062 6.1509778 6.5842284 Created 1323 atoms using lattice units in orthogonal box = (0.0000000 -42.287973 0.0000000) to (51.791977 42.287973 9.8763426) create_atoms CPU = 0.002 seconds 1323 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 20 3 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 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 2631 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_519613893196_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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.467 | 6.467 | 6.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8441.9575 0 -8441.9575 19501.055 110 0 -8810.4378 0 -8810.4378 2043.2963 Loop time of 5.12669 on 1 procs for 110 steps with 2631 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8441.95747795108 -8810.42961791355 -8810.43782305988 Force two-norm initial, final = 308.40614 0.21955056 Force max component initial, final = 45.462027 0.050123450 Final line search alpha, max atom move = 1.0000000 0.050123450 Iterations, force evaluations = 110 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9796 | 4.9796 | 4.9796 | 0.0 | 97.13 Neigh | 0.093625 | 0.093625 | 0.093625 | 0.0 | 1.83 Comm | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03108 | | | 0.61 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9468.00 ave 9468 max 9468 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: 461676.0 ave 461676 max 461676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461676 Ave neighs/atom = 175.47548 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 20 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.470 | 6.470 | 6.470 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110 0 -8810.4378 0 -8810.4378 2043.2963 43261.891 115 0 -8810.662 0 -8810.662 -2.9861719 43371.968 Loop time of 0.199629 on 1 procs for 5 steps with 2631 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 = -8810.43782305976 -8810.66175447367 -8810.66197810496 Force two-norm initial, final = 121.47793 0.67841929 Force max component initial, final = 111.70521 0.55818631 Final line search alpha, max atom move = 0.00022780038 0.00012715505 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19452 | 0.19452 | 0.19452 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069944 | 0.00069944 | 0.00069944 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004406 | | | 2.21 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9470.00 ave 9470 max 9470 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: 461558.0 ave 461558 max 461558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461558 Ave neighs/atom = 175.43063 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.608 | 6.608 | 6.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8810.662 0 -8810.662 -2.9861719 Loop time of 3.069e-06 on 1 procs for 0 steps with 2631 atoms 162.9% 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 | | 3.069e-06 | | |100.00 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9458.00 ave 9458 max 9458 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: 461112.0 ave 461112 max 461112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461112 Ave neighs/atom = 175.26112 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 12 20 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 6.608 | 6.608 | 6.608 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 -8810.662 -8810.662 51.807754 84.915821 9.8588384 -2.9861719 -2.9861719 -20.625889 2.6822027 8.985171 2.5666594 1863.1859 Loop time of 3.423e-06 on 1 procs for 0 steps with 2631 atoms 233.7% 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 | | 3.423e-06 | | |100.00 Nlocal: 2631.00 ave 2631 max 2631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9458.00 ave 9458 max 9458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230556.0 ave 230556 max 230556 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461112.0 ave 461112 max 461112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461112 Ave neighs/atom = 175.26112 Neighbor list builds = 0 Dangerous builds = 0 2631 -8810.66197810496 eV 2.56665941613613 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05