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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovSmirnovaPradhan_2021_Fe__SM_906654900816_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -44.564193 0.0000000) to (27.288151 44.564193 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4013147 4.3123900 4.6207982 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -44.564193 0.0000000) to (27.288151 44.564193 6.9311973) create_atoms CPU = 0.001 seconds 748 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4013147 4.3123900 4.6207982 Created 748 atoms using lattice units in orthogonal box = (0.0000000 -44.564193 0.0000000) to (27.288151 44.564193 6.9311973) create_atoms CPU = 0.001 seconds 748 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 22 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 8 atoms, new total = 1488 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/SM_906654900816_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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.929 | 7.929 | 7.929 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6322.3948 0 -6322.3948 38057.487 53 0 -6476.9473 0 -6476.9473 6148.5317 Loop time of 1.61838 on 1 procs for 53 steps with 1488 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 = -6322.39477367673 -6476.94207850784 -6476.94734046559 Force two-norm initial, final = 208.78870 0.25483880 Force max component initial, final = 26.198946 0.054181812 Final line search alpha, max atom move = 1.0000000 0.054181812 Iterations, force evaluations = 53 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.59 | 1.59 | 1.59 | 0.0 | 98.24 Neigh | 0.0141 | 0.0141 | 0.0141 | 0.0 | 0.87 Comm | 0.0078637 | 0.0078637 | 0.0078637 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006451 | | | 0.40 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8343.00 ave 8343 max 8343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134923.0 ave 134923 max 134923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134923 Ave neighs/atom = 90.674059 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.929 | 7.929 | 7.929 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -6476.9473 0 -6476.9473 6148.5317 16857.704 55 0 -6476.9584 0 -6476.9584 4476.5353 16874.767 Loop time of 0.0833999 on 1 procs for 2 steps with 1488 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 = -6476.9473404656 -6476.95761863888 -6476.95835000941 Force two-norm initial, final = 28.813571 4.6692740 Force max component initial, final = 20.385179 3.3051718 Final line search alpha, max atom move = 0.13685517 0.45232985 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.081835 | 0.081835 | 0.081835 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003104 | 0.0003104 | 0.0003104 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001255 | | | 1.50 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8335.00 ave 8335 max 8335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134917.0 ave 134917 max 134917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134917 Ave neighs/atom = 90.670027 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 = 8.1965966 ghost atom cutoff = 8.1965966 binsize = 4.0982983, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.561 | 7.561 | 7.561 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6476.9584 0 -6476.9584 4476.5353 Loop time of 1.644e-06 on 1 procs for 0 steps with 1488 atoms 121.7% 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 | | 1.644e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8332.00 ave 8332 max 8332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134891.0 ave 134891 max 134891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134891 Ave neighs/atom = 90.652554 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.561 | 7.561 | 7.561 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 -6476.9584 -6476.9584 27.306242 89.128387 6.9336161 4476.5353 4476.5353 -312.82821 13428.515 313.9194 2.1949936 881.64589 Loop time of 2.885e-06 on 1 procs for 0 steps with 1488 atoms 208.0% 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 | | 2.885e-06 | | |100.00 Nlocal: 1488.00 ave 1488 max 1488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8332.00 ave 8332 max 8332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134891.0 ave 134891 max 134891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269782.0 ave 269782 max 269782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269782 Ave neighs/atom = 181.30511 Neighbor list builds = 0 Dangerous builds = 0 1488 -6476.95835000941 eV 2.19499360680685 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01