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 -40.470606 0.0000000) to (28.617040 40.470606 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0702812 5.5187190 4.9815872 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -40.470606 0.0000000) to (28.617040 40.470606 4.9815872) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0702812 5.5187190 4.9815872 Created 532 atoms using lattice units in orthogonal box = (0.0000000 -40.470606 0.0000000) to (28.617040 40.470606 4.9815872) create_atoms CPU = 0.001 seconds 532 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 20 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 0 atoms, new total = 1060 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 20 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) = 7.723 | 7.723 | 7.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4290.82 0 -4290.82 76656.441 182 0 -4571.12 0 -4571.12 9212.8289 Loop time of 5.25306 on 1 procs for 182 steps with 1060 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 = -4290.81995589985 -4571.11572112079 -4571.120048993 Force two-norm initial, final = 336.40361 0.22550307 Force max component initial, final = 57.697006 0.017051166 Final line search alpha, max atom move = 1.0000000 0.017051166 Iterations, force evaluations = 182 351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1884 | 5.1884 | 5.1884 | 0.0 | 98.77 Neigh | 0.013382 | 0.013382 | 0.013382 | 0.0 | 0.25 Comm | 0.029707 | 0.029707 | 0.029707 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02155 | | | 0.41 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7685.00 ave 7685 max 7685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109874.0 ave 109874 max 109874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109874 Ave neighs/atom = 103.65472 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 : 182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.725 | 7.725 | 7.725 Mbytes Step Temp E_pair E_mol TotEng Press Volume 182 0 -4571.12 0 -4571.12 9212.8289 11538.84 212 0 -4578.781 0 -4578.781 27.732452 11537.354 Loop time of 0.521849 on 1 procs for 30 steps with 1060 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 = -4571.120048993 -4578.78030907923 -4578.78100299456 Force two-norm initial, final = 514.90040 1.5218905 Force max component initial, final = 343.38879 0.49700784 Final line search alpha, max atom move = 0.00013021719 6.4718967e-05 Iterations, force evaluations = 30 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50747 | 0.50747 | 0.50747 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022764 | 0.0022764 | 0.0022764 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0121 | | | 2.32 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7775.00 ave 7775 max 7775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 110072.0 ave 110072 max 110072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110072 Ave neighs/atom = 103.84151 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 = 8 20 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) = 7.357 | 7.357 | 7.357 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4578.781 0 -4578.781 27.732452 Loop time of 2.59e-06 on 1 procs for 0 steps with 1060 atoms 154.4% 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 | | 2.59e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7757.00 ave 7757 max 7757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108484.0 ave 108484 max 108484 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 = 108484 Ave neighs/atom = 102.34340 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) = 7.357 | 7.357 | 7.357 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 -4578.781 -4578.781 29.141592 81.416865 4.8627124 27.732452 27.732452 2.2415491 13.583997 67.371809 2.3978298 4230.3914 Loop time of 2.38e-06 on 1 procs for 0 steps with 1060 atoms 210.1% 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 | | 2.38e-06 | | |100.00 Nlocal: 1060.00 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7757.00 ave 7757 max 7757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108484.0 ave 108484 max 108484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216968.0 ave 216968 max 216968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216968 Ave neighs/atom = 204.68679 Neighbor list builds = 0 Dangerous builds = 0 1060 -4578.78100299456 eV 2.39782980214897 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06