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 = 2.8296494 2.8296494 2.8296494 Created orthogonal box = (0.0000000 -37.542371 0.0000000) to (13.272232 37.542371 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8262663 4.2658570 4.0017286 Created 178 atoms using lattice units in orthogonal box = (0.0000000 -37.542371 0.0000000) to (13.272232 37.542371 4.0017286) create_atoms CPU = 0.001 seconds 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8262663 4.2658570 4.0017286 Created 178 atoms using lattice units in orthogonal box = (0.0000000 -37.542371 0.0000000) to (13.272232 37.542371 4.0017286) create_atoms CPU = 0.001 seconds 178 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 = 4 19 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 6 atoms, new total = 350 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 = 4 19 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) = 7.077 | 7.077 | 7.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1492.5364 0 -1492.5364 24396.142 44 0 -1522.0365 0 -1522.0365 -3937.9503 Loop time of 0.335084 on 1 procs for 44 steps with 350 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 = -1492.53641096243 -1522.03515233369 -1522.03654900041 Force two-norm initial, final = 93.679085 0.11114715 Force max component initial, final = 35.589755 0.021488763 Final line search alpha, max atom move = 1.0000000 0.021488763 Iterations, force evaluations = 44 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32796 | 0.32796 | 0.32796 | 0.0 | 97.87 Neigh | 0.0019223 | 0.0019223 | 0.0019223 | 0.0 | 0.57 Comm | 0.003328 | 0.003328 | 0.003328 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001876 | | | 0.56 Nlocal: 350.000 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865.00 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31768.0 ave 31768 max 31768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31768 Ave neighs/atom = 90.765714 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 : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.077 | 7.077 | 7.077 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -1522.0365 0 -1522.0365 -3937.9503 3987.8912 46 0 -1522.0442 0 -1522.0442 -1146.6773 3980.5006 Loop time of 0.0217252 on 1 procs for 2 steps with 350 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1522.03654900041 -1522.0441566872 -1522.04416239233 Force two-norm initial, final = 11.539971 0.17177459 Force max component initial, final = 8.6284708 0.093152148 Final line search alpha, max atom move = 0.010885293 0.0010139885 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020917 | 0.020917 | 0.020917 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018431 | 0.00018431 | 0.00018431 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006237 | | | 2.87 Nlocal: 350.000 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865.00 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31742.0 ave 31742 max 31742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31742 Ave neighs/atom = 90.691429 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 = 4 19 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) = 6.709 | 6.709 | 6.709 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1522.0442 0 -1522.0442 -1146.6773 Loop time of 1.674e-06 on 1 procs for 0 steps with 350 atoms 119.5% 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 | | 1.674e-06 | | |100.00 Nlocal: 350.000 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865.00 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31768.0 ave 31768 max 31768 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 = 31768 Ave neighs/atom = 90.765714 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) = 6.709 | 6.709 | 6.709 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 -1522.0442 -1522.0442 13.259636 75.084743 3.9981068 -1146.6773 -1146.6773 -31.583082 -3445.9093 37.46039 2.2323071 274.15105 Loop time of 1.587e-06 on 1 procs for 0 steps with 350 atoms 126.0% 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 | | 1.587e-06 | | |100.00 Nlocal: 350.000 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865.00 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31768.0 ave 31768 max 31768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63536.0 ave 63536 max 63536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63536 Ave neighs/atom = 181.53143 Neighbor list builds = 0 Dangerous builds = 0 350 -1522.04416239233 eV 2.2323070994659 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00