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 -46.731431 0.0000000) to (16.522056 46.731431 4.9815872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0080203 5.3103898 4.9815872 Created 347 atoms using lattice units in orthogonal box = (0.0000000 -46.731431 0.0000000) to (16.522056 46.731431 4.9815872) create_atoms CPU = 0.001 seconds 347 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0080203 5.3103898 4.9815872 Created 355 atoms using lattice units in orthogonal box = (0.0000000 -46.731431 0.0000000) to (16.522056 46.731431 4.9815872) create_atoms CPU = 0.001 seconds 355 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 23 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 0 atoms, new total = 702 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 23 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) = 7.249 | 7.249 | 7.249 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2986.4646 0 -2986.4646 8147.3958 212 0 -3029.9708 0 -3029.9708 -829.28105 Loop time of 3.68626 on 1 procs for 212 steps with 702 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 = -2986.46455917863 -3029.96773330758 -3029.970755391 Force two-norm initial, final = 34.613245 0.17997347 Force max component initial, final = 10.768277 0.014494240 Final line search alpha, max atom move = 1.0000000 0.014494240 Iterations, force evaluations = 212 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6354 | 3.6354 | 3.6354 | 0.0 | 98.62 Neigh | 0.013984 | 0.013984 | 0.013984 | 0.0 | 0.38 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01464 | | | 0.40 Nlocal: 702.000 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6416.00 ave 6416 max 6416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71435.0 ave 71435 max 71435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71435 Ave neighs/atom = 101.75926 Neighbor list builds = 4 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 : 212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.250 | 7.250 | 7.250 Mbytes Step Temp E_pair E_mol TotEng Press Volume 212 0 -3029.9708 0 -3029.9708 -829.28105 7692.5601 244 0 -3038.5932 0 -3038.5932 16.87074 7598.2921 Loop time of 0.302027 on 1 procs for 32 steps with 702 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 = -3029.970755391 -3038.592116661 -3038.59323186919 Force two-norm initial, final = 494.76845 0.74873840 Force max component initial, final = 393.41635 0.46710618 Final line search alpha, max atom move = 0.00028263677 0.00013202138 Iterations, force evaluations = 32 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29034 | 0.29034 | 0.29034 | 0.0 | 96.13 Neigh | 0.0030375 | 0.0030375 | 0.0030375 | 0.0 | 1.01 Comm | 0.001669 | 0.001669 | 0.001669 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006985 | | | 2.31 Nlocal: 702.000 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061.00 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70563.0 ave 70563 max 70563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70563 Ave neighs/atom = 100.51709 Neighbor list builds = 1 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 24 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) = 6.879 | 6.879 | 6.879 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3038.5932 0 -3038.5932 16.87074 Loop time of 2.132e-06 on 1 procs for 0 steps with 702 atoms 187.6% 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 | | 2.132e-06 | | |100.00 Nlocal: 702.000 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061.00 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72072.0 ave 72072 max 72072 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 = 72072 Ave neighs/atom = 102.66667 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) = 6.879 | 6.879 | 6.879 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 -3038.5932 -3038.5932 16.629327 94.656497 4.827151 16.87074 16.87074 54.096996 91.955817 -95.440593 2.3742507 3022.9035 Loop time of 1.976e-06 on 1 procs for 0 steps with 702 atoms 253.0% 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 | | 1.976e-06 | | |100.00 Nlocal: 702.000 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6061.00 ave 6061 max 6061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72072.0 ave 72072 max 72072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 144144.0 ave 144144 max 144144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144144 Ave neighs/atom = 205.33333 Neighbor list builds = 0 Dangerous builds = 0 702 -3038.59323186919 eV 2.37425071358072 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04