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 -55.472608 0.0000000) to (33.969896 55.472608 8.6283622) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4790155 5.3683169 5.7522415 Created 1485 atoms using lattice units in orthogonal box = (0.0000000 -55.472608 0.0000000) to (33.969896 55.472608 8.6283622) create_atoms CPU = 0.002 seconds 1485 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4790155 5.3683169 5.7522415 Created 1491 atoms using lattice units in orthogonal box = (0.0000000 -55.472608 0.0000000) to (33.969896 55.472608 8.6283622) create_atoms CPU = 0.002 seconds 1491 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 = 9 28 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 0 atoms, new total = 2976 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 = 9 28 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) = 9.149 | 9.149 | 9.149 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11988.421 0 -11988.421 49051.992 252 0 -12815.589 0 -12815.589 -2533.2743 Loop time of 20.3389 on 1 procs for 252 steps with 2976 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11988.4207828471 -12815.5764077918 -12815.5887328073 Force two-norm initial, final = 533.91507 0.36700679 Force max component initial, final = 72.329238 0.029176518 Final line search alpha, max atom move = 1.0000000 0.029176518 Iterations, force evaluations = 252 483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.123 | 20.123 | 20.123 | 0.0 | 98.94 Neigh | 0.081407 | 0.081407 | 0.081407 | 0.0 | 0.40 Comm | 0.060579 | 0.060579 | 0.060579 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07365 | | | 0.36 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11760.0 ave 11760 max 11760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306756.0 ave 306756 max 306756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306756 Ave neighs/atom = 103.07661 Neighbor list builds = 5 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 : 252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.153 | 9.153 | 9.153 Mbytes Step Temp E_pair E_mol TotEng Press Volume 252 0 -12815.589 0 -12815.589 -2533.2743 32518.549 270 0 -12825.133 0 -12825.133 -8.0545836 32514.338 Loop time of 0.79807 on 1 procs for 18 steps with 2976 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 = -12815.5887328072 -12825.1291429417 -12825.1329467321 Force two-norm initial, final = 888.39079 3.3306108 Force max component initial, final = 648.83958 0.60422949 Final line search alpha, max atom move = 7.6786612e-05 4.6396736e-05 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78411 | 0.78411 | 0.78411 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018119 | 0.0018119 | 0.0018119 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01215 | | | 1.52 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11702.0 ave 11702 max 11702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306756.0 ave 306756 max 306756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306756 Ave neighs/atom = 103.07661 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 = 9 27 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) = 8.784 | 8.784 | 8.784 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12825.133 0 -12825.133 -8.0545836 Loop time of 2.1e-06 on 1 procs for 0 steps with 2976 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11770.0 ave 11770 max 11770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307133.0 ave 307133 max 307133 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 = 307133 Ave neighs/atom = 103.20329 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) = 8.784 | 8.784 | 8.784 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 -12825.133 -12825.133 34.55992 110.49425 8.5145659 -8.0545836 -8.0545836 -30.291158 -6.4459524 12.573359 2.2812572 10122.682 Loop time of 2.519e-06 on 1 procs for 0 steps with 2976 atoms 198.5% 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 | | 2.519e-06 | | |100.00 Nlocal: 2976.00 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11770.0 ave 11770 max 11770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 307133.0 ave 307133 max 307133 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614266.0 ave 614266 max 614266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614266 Ave neighs/atom = 206.40659 Neighbor list builds = 0 Dangerous builds = 0 2976 -12825.1329467322 eV 2.28125721950575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:21