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 -56.024200 0.0000000) to (34.307676 56.024200 6.9311973) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9675544 4.0017286 4.6207982 Created 1176 atoms using lattice units in orthogonal box = (0.0000000 -56.024200 0.0000000) to (34.307676 56.024200 6.9311973) create_atoms CPU = 0.002 seconds 1176 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9675544 4.0017286 4.6207982 Created 1182 atoms using lattice units in orthogonal box = (0.0000000 -56.024200 0.0000000) to (34.307676 56.024200 6.9311973) create_atoms CPU = 0.002 seconds 1182 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 = 9 28 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 6 atoms, new total = 2352 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 = 9 28 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) = 8.619 | 8.619 | 8.619 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9414.3386 0 -9414.3386 43373.312 103 0 -10243.067 0 -10243.067 6288.6125 Loop time of 5.12616 on 1 procs for 103 steps with 2352 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9414.33861661588 -10243.0576644717 -10243.0668318969 Force two-norm initial, final = 345.31865 0.32756616 Force max component initial, final = 61.612888 0.040131634 Final line search alpha, max atom move = 1.0000000 0.040131634 Iterations, force evaluations = 103 185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0619 | 5.0619 | 5.0619 | 0.0 | 98.75 Neigh | 0.021768 | 0.021768 | 0.021768 | 0.0 | 0.42 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02018 | | | 0.39 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10920.0 ave 10920 max 10920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212970.0 ave 212970 max 212970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212970 Ave neighs/atom = 90.548469 Neighbor list builds = 2 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.619 | 8.619 | 8.619 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -10243.067 0 -10243.067 6288.6125 26644.356 108 0 -10243.511 0 -10243.511 248.71028 26735.352 Loop time of 0.183153 on 1 procs for 5 steps with 2352 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 = -10243.0668318969 -10243.5034196278 -10243.5106757931 Force two-norm initial, final = 222.64917 7.6664362 Force max component initial, final = 209.32620 5.6049750 Final line search alpha, max atom move = 7.4116551e-05 0.00041542142 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17978 | 0.17978 | 0.17978 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00057159 | 0.00057159 | 0.00057159 | 0.0 | 0.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002804 | | | 1.53 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10908.0 ave 10908 max 10908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212766.0 ave 212766 max 212766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212766 Ave neighs/atom = 90.461735 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 = 9 28 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) = 8.250 | 8.250 | 8.250 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10243.511 0 -10243.511 248.71028 Loop time of 1.678e-06 on 1 procs for 0 steps with 2352 atoms 178.8% 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 | | 1.678e-06 | | |100.00 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10908.0 ave 10908 max 10908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212448.0 ave 212448 max 212448 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 = 212448 Ave neighs/atom = 90.326531 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) = 8.250 | 8.250 | 8.250 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 -10243.511 -10243.511 34.296463 112.54495 6.9264476 248.71028 248.71028 122.67111 337.37934 286.08039 2.1784178 935.975 Loop time of 2.068e-06 on 1 procs for 0 steps with 2352 atoms 241.8% 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 | | 2.068e-06 | | |100.00 Nlocal: 2352.00 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10908.0 ave 10908 max 10908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 212448.0 ave 212448 max 212448 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424896.0 ave 424896 max 424896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424896 Ave neighs/atom = 180.65306 Neighbor list builds = 0 Dangerous builds = 0 2352 -10243.5106757931 eV 2.17841778641594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05