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 -55.023430 0.0000000) to (27.511715 55.023430 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9611289 4.9611289 3.5225141 Created 488 atoms using lattice units in orthogonal box = (0.0000000 -55.023430 0.0000000) to (27.511715 55.023430 3.5225141) create_atoms CPU = 0.001 seconds 488 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9611289 4.9611289 3.5225141 Created 490 atoms using lattice units in orthogonal box = (0.0000000 -55.023430 0.0000000) to (27.511715 55.023430 3.5225141) create_atoms CPU = 0.001 seconds 490 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 27 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 0 atoms, new total = 978 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 27 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) = 7.709 | 7.709 | 7.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3736.567 0 -3736.567 52624.466 101 0 -4181.7555 0 -4181.7555 38.099949 Loop time of 3.17454 on 1 procs for 101 steps with 978 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3736.56697058962 -4181.7517042131 -4181.75554898105 Force two-norm initial, final = 319.74841 0.20936068 Force max component initial, final = 66.935488 0.036558183 Final line search alpha, max atom move = 1.0000000 0.036558183 Iterations, force evaluations = 101 170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1248 | 3.1248 | 3.1248 | 0.0 | 98.43 Neigh | 0.011249 | 0.011249 | 0.011249 | 0.0 | 0.35 Comm | 0.023946 | 0.023946 | 0.023946 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01454 | | | 0.46 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9822.00 ave 9822 max 9822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99481.0 ave 99481 max 99481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99481 Ave neighs/atom = 101.71881 Neighbor list builds = 1 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.715 | 7.715 | 7.715 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -4181.7555 0 -4181.7555 38.099949 10664.686 119 0 -4182.97 0 -4182.97 22.968705 10658.4 Loop time of 0.252371 on 1 procs for 18 steps with 978 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4181.75554898105 -4182.96947172043 -4182.97001050904 Force two-norm initial, final = 94.681684 1.7894201 Force max component initial, final = 75.215275 0.80328250 Final line search alpha, max atom move = 0.00098506852 0.00079128830 Iterations, force evaluations = 18 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24411 | 0.24411 | 0.24411 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014961 | 0.0014961 | 0.0014961 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006763 | | | 2.68 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9822.00 ave 9822 max 9822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99386.0 ave 99386 max 99386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99386 Ave neighs/atom = 101.62168 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 27 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) = 7.347 | 7.347 | 7.347 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4182.97 0 -4182.97 22.968705 Loop time of 1.653e-06 on 1 procs for 0 steps with 978 atoms 121.0% 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 | | 1.653e-06 | | |100.00 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9876.00 ave 9876 max 9876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99628.0 ave 99628 max 99628 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 = 99628 Ave neighs/atom = 101.86912 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) = 7.347 | 7.347 | 7.347 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 -4182.97 -4182.97 27.210726 109.30722 3.5834639 22.968705 22.968705 92.248543 99.49676 -122.83919 2.207348 151.03193 Loop time of 2.89e-06 on 1 procs for 0 steps with 978 atoms 207.6% 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 | | 2.89e-06 | | |100.00 Nlocal: 978.000 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9876.00 ave 9876 max 9876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99628.0 ave 99628 max 99628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199256.0 ave 199256 max 199256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199256 Ave neighs/atom = 203.73824 Neighbor list builds = 0 Dangerous builds = 0 978 -4182.97001050904 eV 2.20734795612256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03