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 -33.483693 0.0000000) to (41.005516 33.483693 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6863447 4.3046825 4.6207982 Created 845 atoms using lattice units in orthogonal box = (0.0000000 -33.483693 0.0000000) to (41.005516 33.483693 6.9311973) create_atoms CPU = 0.002 seconds 845 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6863447 4.3046825 4.6207982 Created 845 atoms using lattice units in orthogonal box = (0.0000000 -33.483693 0.0000000) to (41.005516 33.483693 6.9311973) create_atoms CPU = 0.001 seconds 845 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 = 11 17 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 22 atoms, new total = 1668 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 = 11 17 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) = 7.955 | 7.955 | 7.955 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7105.3226 0 -7105.3226 23927.454 97 0 -7242.6894 0 -7242.6894 -5057.0573 Loop time of 3.75997 on 1 procs for 97 steps with 1668 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 = -7105.32262954088 -7242.68293981896 -7242.68935604181 Force two-norm initial, final = 167.11029 0.26673348 Force max component initial, final = 27.596347 0.047870610 Final line search alpha, max atom move = 1.0000000 0.047870610 Iterations, force evaluations = 97 176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7087 | 3.7087 | 3.7087 | 0.0 | 98.64 Neigh | 0.018241 | 0.018241 | 0.018241 | 0.0 | 0.49 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01551 | | | 0.41 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014.00 ave 8014 max 8014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151744.0 ave 151744 max 151744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151744 Ave neighs/atom = 90.973621 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 : 97 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.956 | 7.956 | 7.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97 0 -7242.6894 0 -7242.6894 -5057.0573 19033.291 99 0 -7242.7501 0 -7242.7501 -1515.2803 18987.721 Loop time of 0.0784878 on 1 procs for 2 steps with 1668 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 = -7242.68935604181 -7242.747698114 -7242.75013697174 Force two-norm initial, final = 70.797520 0.38038557 Force max component initial, final = 51.964047 0.22682260 Final line search alpha, max atom move = 9.6700394e-05 2.1933835e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077 | 0.077 | 0.077 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027899 | 0.00027899 | 0.00027899 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001209 | | | 1.54 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8005.00 ave 8005 max 8005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151353.0 ave 151353 max 151353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151353 Ave neighs/atom = 90.739209 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 = 10 17 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) = 7.587 | 7.587 | 7.587 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7242.7501 0 -7242.7501 -1515.2803 Loop time of 2.626e-06 on 1 procs for 0 steps with 1668 atoms 190.4% 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 | | 2.626e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041.00 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151407.0 ave 151407 max 151407 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 = 151407 Ave neighs/atom = 90.771583 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) = 7.587 | 7.587 | 7.587 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 -7242.7501 -7242.7501 40.958167 66.967387 6.922596 -1515.2803 -1515.2803 -19.117102 -4521.6879 -5.0359162 2.16821 1201.3427 Loop time of 2.828e-06 on 1 procs for 0 steps with 1668 atoms 176.8% 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 | | 2.828e-06 | | |100.00 Nlocal: 1668.00 ave 1668 max 1668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8041.00 ave 8041 max 8041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151407.0 ave 151407 max 151407 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302814.0 ave 302814 max 302814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302814 Ave neighs/atom = 181.54317 Neighbor list builds = 0 Dangerous builds = 0 1668 -7242.75013697174 eV 2.16820995990466 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04