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 -49.819395 0.0000000) to (24.907936 49.819395 3.5225141) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9852698 3.9852698 3.5225141 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.819395 0.0000000) to (24.907936 49.819395 3.5225141) create_atoms CPU = 0.002 seconds 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9852698 3.9852698 3.5225141 Created 402 atoms using lattice units in orthogonal box = (0.0000000 -49.819395 0.0000000) to (24.907936 49.819395 3.5225141) create_atoms CPU = 0.001 seconds 402 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 25 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 5 atoms, new total = 799 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 25 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) = 7.263 | 7.263 | 7.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3369.0831 0 -3369.0831 24333.651 33 0 -3411.375 0 -3411.375 291.92657 Loop time of 1.67909 on 1 procs for 33 steps with 799 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3369.08305897125 -3411.37182340878 -3411.37497669922 Force two-norm initial, final = 43.672437 0.18047644 Force max component initial, final = 11.229296 0.046002203 Final line search alpha, max atom move = 1.0000000 0.046002203 Iterations, force evaluations = 33 55 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6565 | 1.6565 | 1.6565 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013955 | 0.013955 | 0.013955 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008617 | | | 0.51 Nlocal: 799.000 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8405.00 ave 8405 max 8405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 80172.0 ave 80172 max 80172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80172 Ave neighs/atom = 100.34043 Neighbor list builds = 0 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 : 33 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.264 | 7.264 | 7.264 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33 0 -3411.375 0 -3411.375 291.92657 8742.1636 48 0 -3411.7934 0 -3411.7934 -1988.099 8753.8292 Loop time of 0.461894 on 1 procs for 15 steps with 799 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 = -3411.37497669922 -3411.78996077581 -3411.79336360357 Force two-norm initial, final = 45.586864 1.6116547 Force max component initial, final = 44.798507 1.0603355 Final line search alpha, max atom move = 0.00030052892 0.00031866148 Iterations, force evaluations = 15 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44584 | 0.44584 | 0.44584 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003581 | 0.003581 | 0.003581 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01247 | | | 2.70 Nlocal: 799.000 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8429.00 ave 8429 max 8429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81094.0 ave 81094 max 81094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81094 Ave neighs/atom = 101.49437 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 25 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) = 6.895 | 6.895 | 6.895 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3411.7934 0 -3411.7934 -1988.099 Loop time of 9.021e-06 on 1 procs for 0 steps with 799 atoms 166.3% 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 | | 9.021e-06 | | |100.00 Nlocal: 799.000 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483.00 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81143.0 ave 81143 max 81143 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 = 81143 Ave neighs/atom = 101.55569 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) = 6.895 | 6.895 | 6.895 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 -3411.7934 -3411.7934 24.612036 99.63879 3.5696208 -1988.099 -1988.099 -191.76325 -5899.1079 126.5742 2.2365406 197.74688 Loop time of 9.612e-06 on 1 procs for 0 steps with 799 atoms 228.9% 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 | | 9.612e-06 | | |100.00 Nlocal: 799.000 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483.00 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81143.0 ave 81143 max 81143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162286.0 ave 162286 max 162286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162286 Ave neighs/atom = 203.11139 Neighbor list builds = 0 Dangerous builds = 0 799 -3411.79336360357 eV 2.23654061605057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02