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 -43.574616 0.0000000) to (20.539610 43.574616 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0410619 5.9803461 4.9815872 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -43.574616 0.0000000) to (20.539610 43.574616 4.9815872) create_atoms CPU = 0.002 seconds 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0410619 5.9803461 4.9815872 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -43.574616 0.0000000) to (20.539610 43.574616 4.9815872) create_atoms CPU = 0.001 seconds 410 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 = 6 22 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 4 atoms, new total = 816 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 = 6 22 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) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3441.3414 0 -3441.3414 21360.308 188 0 -3518.4292 0 -3518.4292 12279.827 Loop time of 3.39898 on 1 procs for 188 steps with 816 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 = -3441.34135318321 -3518.42583387403 -3518.42917254251 Force two-norm initial, final = 44.002656 0.19999609 Force max component initial, final = 9.3469550 0.020115806 Final line search alpha, max atom move = 1.0000000 0.020115806 Iterations, force evaluations = 188 334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3553 | 3.3553 | 3.3553 | 0.0 | 98.71 Neigh | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.32 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01329 | | | 0.39 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6780.00 ave 6780 max 6780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84180.0 ave 84180 max 84180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84180 Ave neighs/atom = 103.16176 Neighbor list builds = 3 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 : 188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.283 | 7.283 | 7.283 Mbytes Step Temp E_pair E_mol TotEng Press Volume 188 0 -3518.4292 0 -3518.4292 12279.827 8917.0973 200 0 -3519.4962 0 -3519.4962 -10965.305 9013.6909 Loop time of 0.139342 on 1 procs for 12 steps with 816 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 = -3518.42917254252 -3519.49505072978 -3519.49621418635 Force two-norm initial, final = 223.88113 0.87006140 Force max component initial, final = 191.53470 0.47572865 Final line search alpha, max atom move = 0.00032006988 0.00015226641 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13561 | 0.13561 | 0.13561 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006943 | 0.0006943 | 0.0006943 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00304 | | | 2.18 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852.00 ave 6852 max 6852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83948.0 ave 83948 max 83948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83948 Ave neighs/atom = 102.87745 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 = 6 22 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) = 6.913 | 6.913 | 6.913 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3519.4962 0 -3519.4962 -10965.305 Loop time of 1.689e-06 on 1 procs for 0 steps with 816 atoms 177.6% 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 | | 1.689e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852.00 ave 6852 max 6852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83370.0 ave 83370 max 83370 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 = 83370 Ave neighs/atom = 102.16912 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) = 6.913 | 6.913 | 6.913 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 -3519.4962 -3519.4962 20.773551 87.149232 4.9788421 -10965.305 -10965.305 59.174701 -33039.602 84.513797 2.3385176 2839.7794 Loop time of 1.633e-06 on 1 procs for 0 steps with 816 atoms 122.5% 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 | | 1.633e-06 | | |100.00 Nlocal: 816.000 ave 816 max 816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852.00 ave 6852 max 6852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83370.0 ave 83370 max 83370 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 166740.0 ave 166740 max 166740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166740 Ave neighs/atom = 204.33824 Neighbor list builds = 0 Dangerous builds = 0 816 -3519.49621418635 eV 2.33851758658917 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03