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 -30.082416 0.0000000) to (30.079586 30.082416 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9928654 3.9928654 2.8296494 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.082416 0.0000000) to (30.079586 30.082416 2.8296494) create_atoms CPU = 0.002 seconds 227 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9928654 3.9928654 2.8296494 Created 227 atoms using lattice units in orthogonal box = (0.0000000 -30.082416 0.0000000) to (30.079586 30.082416 2.8296494) create_atoms CPU = 0.001 seconds 227 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 = 8 15 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 4 atoms, new total = 450 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 = 8 15 1 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) = 7.067 | 7.067 | 7.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1889.1648 0 -1889.1648 50972.211 31 0 -1959.4206 0 -1959.4206 -5813.684 Loop time of 0.653942 on 1 procs for 31 steps with 450 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 = -1889.1647888053 -1959.4190181822 -1959.42062751996 Force two-norm initial, final = 162.45422 0.13694881 Force max component initial, final = 53.841401 0.033840287 Final line search alpha, max atom move = 1.0000000 0.033840287 Iterations, force evaluations = 31 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64202 | 0.64202 | 0.64202 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072022 | 0.0072022 | 0.0072022 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004722 | | | 0.72 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724.00 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40980.0 ave 40980 max 40980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40980 Ave neighs/atom = 91.066667 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.067 | 7.067 | 7.067 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -1959.4206 0 -1959.4206 -5813.684 5120.9106 34 0 -1959.4556 0 -1959.4556 -417.57673 5105.6605 Loop time of 0.0585472 on 1 procs for 3 steps with 450 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1959.42062751996 -1959.45460529685 -1959.4555830889 Force two-norm initial, final = 29.370336 0.57357861 Force max component initial, final = 24.834392 0.41619577 Final line search alpha, max atom move = 0.00040729495 0.00016951444 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05625 | 0.05625 | 0.05625 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055715 | 0.00055715 | 0.00055715 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00174 | | | 2.97 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5579.00 ave 5579 max 5579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41043.0 ave 41043 max 41043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41043 Ave neighs/atom = 91.206667 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 = 8 15 1 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) = 6.698 | 6.698 | 6.698 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1959.4556 0 -1959.4556 -417.57673 Loop time of 5.924e-06 on 1 procs for 0 steps with 450 atoms 168.8% 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 | | 5.924e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609.00 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41091.0 ave 41091 max 41091 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 = 41091 Ave neighs/atom = 91.313333 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) = 6.698 | 6.698 | 6.698 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 -1959.4556 -1959.4556 30.061788 60.164831 2.822893 -417.57673 -417.57673 -113.02507 -1009.4131 -130.29204 2.2646775 115.69372 Loop time of 6.636e-06 on 1 procs for 0 steps with 450 atoms 286.3% 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 | | 6.636e-06 | | |100.00 Nlocal: 450.000 ave 450 max 450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5609.00 ave 5609 max 5609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41091.0 ave 41091 max 41091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82182.0 ave 82182 max 82182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82182 Ave neighs/atom = 182.62667 Neighbor list builds = 0 Dangerous builds = 0 450 -1959.4555830889 eV 2.264677478072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01