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 -57.234080 0.0000000) to (20.235303 57.234080 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5187190 6.0702812 4.9815872 Created 528 atoms using lattice units in orthogonal box = (0.0000000 -57.234080 0.0000000) to (20.235303 57.234080 4.9815872) create_atoms CPU = 0.002 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5187190 6.0702812 4.9815872 Created 530 atoms using lattice units in orthogonal box = (0.0000000 -57.234080 0.0000000) to (20.235303 57.234080 4.9815872) create_atoms CPU = 0.002 seconds 530 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 = 5 28 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 = 1052 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 = 5 28 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) = 7.771 | 7.771 | 7.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4281.8394 0 -4281.8394 35570.381 104 0 -4535.5288 0 -4535.5288 -6701.9556 Loop time of 2.66965 on 1 procs for 104 steps with 1052 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 = -4281.83940959258 -4535.5247595584 -4535.52882586825 Force two-norm initial, final = 306.79045 0.22175448 Force max component initial, final = 70.581452 0.029562640 Final line search alpha, max atom move = 1.0000000 0.029562640 Iterations, force evaluations = 104 181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6361 | 2.6361 | 2.6361 | 0.0 | 98.74 Neigh | 0.0061516 | 0.0061516 | 0.0061516 | 0.0 | 0.23 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01127 | | | 0.42 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8242.00 ave 8242 max 8242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108128.0 ave 108128 max 108128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108128 Ave neighs/atom = 102.78327 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.773 | 7.773 | 7.773 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -4535.5288 0 -4535.5288 -6701.9556 11538.84 118 0 -4537.3024 0 -4537.3024 -8.3022568 11507.157 Loop time of 0.249773 on 1 procs for 14 steps with 1052 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4535.52882586824 -4537.30196578269 -4537.30236055361 Force two-norm initial, final = 224.35640 3.0545356 Force max component initial, final = 192.53627 1.9554700 Final line search alpha, max atom move = 0.0012685128 0.0024805388 Iterations, force evaluations = 14 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24277 | 0.24277 | 0.24277 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011765 | 0.0011765 | 0.0011765 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005825 | | | 2.33 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308.00 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107992.0 ave 107992 max 107992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107992 Ave neighs/atom = 102.65399 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 = 5 28 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) = 7.404 | 7.404 | 7.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4537.3024 0 -4537.3024 -8.3022568 Loop time of 2.057e-06 on 1 procs for 0 steps with 1052 atoms 145.8% 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 | | 2.057e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308.00 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107808.0 ave 107808 max 107808 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 = 107808 Ave neighs/atom = 102.47909 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) = 7.404 | 7.404 | 7.404 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 -4537.3024 -4537.3024 20.466334 114.15884 4.9251384 -8.3022568 -8.3022568 -71.865895 271.53031 -224.57118 2.2779204 4381.8661 Loop time of 2.02e-06 on 1 procs for 0 steps with 1052 atoms 247.5% 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 | | 2.02e-06 | | |100.00 Nlocal: 1052.00 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308.00 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107808.0 ave 107808 max 107808 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215616.0 ave 215616 max 215616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215616 Ave neighs/atom = 204.95817 Neighbor list builds = 0 Dangerous builds = 0 1052 -4537.30236055361 eV 2.2779203702468 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03