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 -30.997256 0.0000000) to (6.3272885 30.997256 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7963731 4.1329675 4.6207982 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -30.997256 0.0000000) to (6.3272885 30.997256 6.9311973) create_atoms CPU = 0.001 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7963731 4.1329675 4.6207982 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -30.997256 0.0000000) to (6.3272885 30.997256 6.9311973) create_atoms CPU = 0.000 seconds 122 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 = 2 16 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 2 atoms, new total = 240 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 = 2 16 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) = 7.093 | 7.093 | 7.093 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1014.941 0 -1014.941 47576.418 53 0 -1041.9565 0 -1041.9565 9922.2819 Loop time of 0.327545 on 1 procs for 53 steps with 240 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1014.94102263946 -1041.95548453898 -1041.95650862461 Force two-norm initial, final = 85.449982 0.11101213 Force max component initial, final = 29.169583 0.026216822 Final line search alpha, max atom move = 1.0000000 0.026216822 Iterations, force evaluations = 53 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32301 | 0.32301 | 0.32301 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029004 | 0.0029004 | 0.0029004 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001639 | | | 0.50 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3391.00 ave 3391 max 3391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21950.0 ave 21950 max 21950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21950 Ave neighs/atom = 91.458333 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.093 | 7.093 | 7.093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1041.9565 0 -1041.9565 9922.2819 2718.8118 63 0 -1042.1193 0 -1042.1193 -139.76628 2733.6964 Loop time of 0.0417943 on 1 procs for 10 steps with 240 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 = -1041.95650862461 -1042.11916697936 -1042.11929952118 Force two-norm initial, final = 40.256203 0.86422979 Force max component initial, final = 39.373366 0.71213211 Final line search alpha, max atom move = 0.0057446667 0.0040909616 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039993 | 0.039993 | 0.039993 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034891 | 0.00034891 | 0.00034891 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001452 | | | 3.47 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21740.0 ave 21740 max 21740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21740 Ave neighs/atom = 90.583333 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 = 2 16 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) = 6.724 | 6.724 | 6.724 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1042.1193 0 -1042.1193 -139.76628 Loop time of 1.731e-06 on 1 procs for 0 steps with 240 atoms 115.5% 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 | | 1.731e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375.00 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21686.0 ave 21686 max 21686 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 = 21686 Ave neighs/atom = 90.358333 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) = 6.724 | 6.724 | 6.724 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 -1042.1193 -1042.1193 6.3162027 62.543353 6.920111 -139.76628 -139.76628 125.50494 -128.10192 -416.70187 2.2129244 174.02662 Loop time of 1.686e-06 on 1 procs for 0 steps with 240 atoms 177.9% 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 | | 1.686e-06 | | |100.00 Nlocal: 240.000 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3375.00 ave 3375 max 3375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21686.0 ave 21686 max 21686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43372.0 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 180.71667 Neighbor list builds = 0 Dangerous builds = 0 240 -1042.11929952118 eV 2.21292437186128 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00