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 -40.418307 0.0000000) to (28.578058 40.418307 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4828327 3.5660716 4.0017286 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.418307 0.0000000) to (28.578058 40.418307 4.0017286) create_atoms CPU = 0.001 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4828327 3.5660716 4.0017286 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.418307 0.0000000) to (28.578058 40.418307 4.0017286) create_atoms CPU = 0.001 seconds 410 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 20 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 = 816 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 20 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) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3475.31 0 -3475.31 31210.759 35 0 -3548.7694 0 -3548.7694 5021.8192 Loop time of 0.725816 on 1 procs for 35 steps with 816 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 = -3475.31004418963 -3548.76672614137 -3548.76943940748 Force two-norm initial, final = 136.76277 0.16194105 Force max component initial, final = 34.601537 0.017699876 Final line search alpha, max atom move = 1.0000000 0.017699876 Iterations, force evaluations = 35 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71832 | 0.71832 | 0.71832 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043677 | 0.0043677 | 0.0043677 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003124 | | | 0.43 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6939.00 ave 6939 max 6939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74332.0 ave 74332 max 74332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74332 Ave neighs/atom = 91.093137 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 : 35 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.253 | 7.253 | 7.253 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35 0 -3548.7694 0 -3548.7694 5021.8192 9244.6074 38 0 -3548.8119 0 -3548.8119 571.7287 9270.3631 Loop time of 0.0686519 on 1 procs for 3 steps with 816 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3548.76943940748 -3548.81184067386 -3548.81191085606 Force two-norm initial, final = 42.063196 0.19394626 Force max component initial, final = 34.924781 0.070232560 Final line search alpha, max atom move = 0.00090888759 6.3833502e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066685 | 0.066685 | 0.066685 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035801 | 0.00035801 | 0.00035801 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001609 | | | 2.34 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889.00 ave 6889 max 6889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74240.0 ave 74240 max 74240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74240 Ave neighs/atom = 90.980392 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 20 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) = 6.884 | 6.884 | 6.884 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3548.8119 0 -3548.8119 571.7287 Loop time of 2.546e-06 on 1 procs for 0 steps with 816 atoms 117.8% 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 | | 2.546e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889.00 ave 6889 max 6889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178.0 ave 74178 max 74178 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 = 74178 Ave neighs/atom = 90.904412 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) = 6.884 | 6.884 | 6.884 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 -3548.8119 -3548.8119 28.629263 80.836615 4.0057004 571.7287 571.7287 -12.159887 1731.2641 -3.9180747 2.2644114 387.41812 Loop time of 3.923e-06 on 1 procs for 0 steps with 816 atoms 203.9% 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 | | 3.923e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6889.00 ave 6889 max 6889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74178.0 ave 74178 max 74178 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148356.0 ave 148356 max 148356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148356 Ave neighs/atom = 181.80882 Neighbor list builds = 0 Dangerous builds = 0 816 -3548.81191085606 eV 2.26441142299733 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01