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 -46.197340 0.0000000) to (32.666452 46.197340 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0774795 5.9089620 4.9815872 Created 686 atoms using lattice units in orthogonal box = (0.0000000 -46.197340 0.0000000) to (32.666452 46.197340 4.9815872) create_atoms CPU = 0.002 seconds 686 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0774795 5.9089620 4.9815872 Created 694 atoms using lattice units in orthogonal box = (0.0000000 -46.197340 0.0000000) to (32.666452 46.197340 4.9815872) create_atoms CPU = 0.002 seconds 694 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 23 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 6 atoms, new total = 1374 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 23 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) = 7.853 | 7.853 | 7.853 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5770.668 0 -5770.668 33176.397 429 0 -5934.2923 0 -5934.2923 -13030.138 Loop time of 15.345 on 1 procs for 429 steps with 1374 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5770.66803767395 -5934.28769681888 -5934.29231690281 Force two-norm initial, final = 142.01015 0.25318225 Force max component initial, final = 24.837046 0.030617444 Final line search alpha, max atom move = 1.0000000 0.030617444 Iterations, force evaluations = 429 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.157 | 15.157 | 15.157 | 0.0 | 98.77 Neigh | 0.0459 | 0.0459 | 0.0459 | 0.0 | 0.30 Comm | 0.076823 | 0.076823 | 0.076823 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06527 | | | 0.43 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9002.00 ave 9002 max 9002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141872.0 ave 141872 max 141872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141872 Ave neighs/atom = 103.25473 Neighbor list builds = 6 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 : 429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.857 | 7.857 | 7.857 Mbytes Step Temp E_pair E_mol TotEng Press Volume 429 0 -5934.2923 0 -5934.2923 -13030.138 15035.458 453 0 -5941.6209 0 -5941.6209 -2.1470875 14926.37 Loop time of 0.451792 on 1 procs for 24 steps with 1374 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 = -5934.29231690281 -5941.61724381439 -5941.62089362711 Force two-norm initial, final = 506.34514 2.2869305 Force max component initial, final = 454.69953 0.99343510 Final line search alpha, max atom move = 0.00011974116 0.00011895508 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42928 | 0.42928 | 0.42928 | 0.0 | 95.02 Neigh | 0.011905 | 0.011905 | 0.011905 | 0.0 | 2.64 Comm | 0.0021213 | 0.0021213 | 0.0021213 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00849 | | | 1.88 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9089.00 ave 9089 max 9089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140390.0 ave 140390 max 140390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140390 Ave neighs/atom = 102.17613 Neighbor list builds = 2 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 = 9 23 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) = 7.489 | 7.489 | 7.489 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5941.6209 0 -5941.6209 -2.1470875 Loop time of 1.727e-06 on 1 procs for 0 steps with 1374 atoms 115.8% 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 | | 1.727e-06 | | |100.00 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9093.00 ave 9093 max 9093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140350.0 ave 140350 max 140350 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 = 140350 Ave neighs/atom = 102.14702 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) = 7.489 | 7.489 | 7.489 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 -5941.6209 -5941.6209 33.280786 90.350455 4.9639831 -2.1470875 -2.1470875 -52.392096 104.27472 -58.323886 2.316171 5645.3668 Loop time of 1.696e-06 on 1 procs for 0 steps with 1374 atoms 235.8% 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 | | 1.696e-06 | | |100.00 Nlocal: 1374.00 ave 1374 max 1374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9093.00 ave 9093 max 9093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 140350.0 ave 140350 max 140350 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280700.0 ave 280700 max 280700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280700 Ave neighs/atom = 204.29403 Neighbor list builds = 0 Dangerous builds = 0 1374 -5941.62089362711 eV 2.31617096131086 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16