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 -40.415478 0.0000000) to (28.578058 40.415478 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4828327 3.5660716 4.0017286 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -40.415478 0.0000000) to (28.578058 40.415478 4.0017286) create_atoms CPU = 0.004 seconds 408 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 -40.415478 0.0000000) to (28.578058 40.415478 4.0017286) create_atoms CPU = 0.003 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 2 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) = 7.252 | 7.252 | 7.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3178.5972 0 -3178.5972 58826.682 54 0 -3548.7656 0 -3548.7656 5033.0789 Loop time of 1.87502 on 1 procs for 54 steps with 816 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 = -3178.59718025713 -3548.76219474675 -3548.76562682079 Force two-norm initial, final = 294.07184 0.19541813 Force max component initial, final = 91.997632 0.031412026 Final line search alpha, max atom move = 1.0000000 0.031412026 Iterations, force evaluations = 54 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 97.67 Neigh | 0.01866 | 0.01866 | 0.01866 | 0.0 | 1.00 Comm | 0.014202 | 0.014202 | 0.014202 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01092 | | | 0.58 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6919.00 ave 6919 max 6919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74168.0 ave 74168 max 74168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74168 Ave neighs/atom = 90.892157 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.252 | 7.252 | 7.252 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3548.7656 0 -3548.7656 5033.0789 9243.9602 56 0 -3548.8128 0 -3548.8128 -123.48324 9273.6176 Loop time of 0.0973517 on 1 procs for 2 steps with 816 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 = -3548.76562682079 -3548.81000502074 -3548.81279911844 Force two-norm initial, final = 51.002967 2.7452670 Force max component initial, final = 35.479718 1.7130047 Final line search alpha, max atom move = 9.8401242e-05 0.00016856179 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094674 | 0.094674 | 0.094674 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065696 | 0.00065696 | 0.00065696 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002021 | | | 2.08 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884.00 ave 6884 max 6884 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) = 6.883 | 6.883 | 6.883 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3548.8128 0 -3548.8128 -123.48324 Loop time of 6.155e-06 on 1 procs for 0 steps with 816 atoms 146.2% 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 | | 6.155e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884.00 ave 6884 max 6884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74172.0 ave 74172 max 74172 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 = 74172 Ave neighs/atom = 90.897059 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) = 6.883 | 6.883 | 6.883 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 -3548.8128 -3548.8128 28.618515 80.910379 4.004957 -123.48324 -123.48324 221.20681 -295.46683 -296.18971 2.2626004 387.19542 Loop time of 7.087e-06 on 1 procs for 0 steps with 816 atoms 268.1% 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 | | 7.087e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884.00 ave 6884 max 6884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 74172.0 ave 74172 max 74172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148344.0 ave 148344 max 148344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148344 Ave neighs/atom = 181.79412 Neighbor list builds = 0 Dangerous builds = 0 816 -3548.81279911844 eV 2.26260044326403 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02