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 = 3.5225141 3.5225141 3.5225141 Created orthogonal box = (0.0000000 -41.682472 0.0000000) to (51.046079 41.682472 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8338376 5.3587220 5.7522415 Created 1686 atoms using lattice units in orthogonal box = (0.0000000 -41.682472 0.0000000) to (51.046079 41.682472 8.6283622) create_atoms CPU = 0.003 seconds 1686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8338376 5.3587220 5.7522415 Created 1686 atoms using lattice units in orthogonal box = (0.0000000 -41.682472 0.0000000) to (51.046079 41.682472 8.6283622) create_atoms CPU = 0.002 seconds 1686 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 = 13 21 3 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 60 atoms, new total = 3312 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 = 13 21 3 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) = 9.302 | 9.302 | 9.302 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14036.199 0 -14036.199 168.0159 279 0 -14288.532 0 -14288.532 -34846.314 Loop time of 22.833 on 1 procs for 279 steps with 3312 atoms 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14036.1990399026 -14288.5174215786 -14288.5315646066 Force two-norm initial, final = 36.219022 0.41572871 Force max component initial, final = 4.8736060 0.090841559 Final line search alpha, max atom move = 0.76377778 0.069382765 Iterations, force evaluations = 279 504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.519 | 22.519 | 22.519 | 0.0 | 98.62 Neigh | 0.16098 | 0.16098 | 0.16098 | 0.0 | 0.71 Comm | 0.064416 | 0.064416 | 0.064416 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08892 | | | 0.39 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11804.0 ave 11804 max 11804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335924.0 ave 335924 max 335924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335924 Ave neighs/atom = 101.42633 Neighbor list builds = 9 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 : 279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.303 | 9.303 | 9.303 Mbytes Step Temp E_pair E_mol TotEng Press Volume 279 0 -14288.532 0 -14288.532 -34846.314 36717.594 290 0 -14296.306 0 -14296.306 -851.26348 36122.651 Loop time of 0.517095 on 1 procs for 11 steps with 3312 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 = -14288.5315646066 -14296.2930943068 -14296.3059313019 Force two-norm initial, final = 1294.4973 3.0504036 Force max component initial, final = 1034.7686 1.8071181 Final line search alpha, max atom move = 4.0418518e-05 7.3041037e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50899 | 0.50899 | 0.50899 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011162 | 0.0011162 | 0.0011162 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006993 | | | 1.35 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11835.0 ave 11835 max 11835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 335909.0 ave 335909 max 335909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335909 Ave neighs/atom = 101.42180 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 = 13 21 3 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) = 8.935 | 8.935 | 8.935 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14296.306 0 -14296.306 -851.26348 Loop time of 1.743e-06 on 1 procs for 0 steps with 3312 atoms 172.1% 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 | | 1.743e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12014.0 ave 12014 max 12014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339427.0 ave 339427 max 339427 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 = 339427 Ave neighs/atom = 102.48400 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) = 8.935 | 8.935 | 8.935 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 -14296.306 -14296.306 50.752423 83.364943 8.5376702 -851.26348 -851.26348 -72.37994 -2402.1004 -79.310063 2.270663 13834.051 Loop time of 2.14e-06 on 1 procs for 0 steps with 3312 atoms 186.9% 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 | | 2.14e-06 | | |100.00 Nlocal: 3312.00 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12014.0 ave 12014 max 12014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 339427.0 ave 339427 max 339427 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678854.0 ave 678854 max 678854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678854 Ave neighs/atom = 204.96800 Neighbor list builds = 0 Dangerous builds = 0 3312 -14296.3059313019 eV 2.27066303925285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23