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 -37.110504 0.0000000) to (26.241089 37.110504 4.0017286) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8820631 4.7466924 4.0017286 Created 344 atoms using lattice units in orthogonal box = (0.0000000 -37.110504 0.0000000) to (26.241089 37.110504 4.0017286) create_atoms CPU = 0.003 seconds 344 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8820631 4.7466924 4.0017286 Created 346 atoms using lattice units in orthogonal box = (0.0000000 -37.110504 0.0000000) to (26.241089 37.110504 4.0017286) create_atoms CPU = 0.003 seconds 346 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 = 7 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 2 atoms, new total = 688 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 = 7 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) = 7.190 | 7.190 | 7.190 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2781.8366 0 -2781.8366 58715.906 63 0 -2995.0203 0 -2995.0203 3586.4052 Loop time of 1.99638 on 1 procs for 63 steps with 688 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 = -2781.83656723448 -2995.01734429133 -2995.02028789375 Force two-norm initial, final = 257.17398 0.18474502 Force max component initial, final = 79.404084 0.039599888 Final line search alpha, max atom move = 1.0000000 0.039599888 Iterations, force evaluations = 63 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.954 | 1.954 | 1.954 | 0.0 | 97.88 Neigh | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.75 Comm | 0.015555 | 0.015555 | 0.015555 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01179 | | | 0.59 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62670.0 ave 62670 max 62670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62670 Ave neighs/atom = 91.090116 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.190 | 7.190 | 7.190 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -2995.0203 0 -2995.0203 3586.4052 7793.9272 66 0 -2995.0512 0 -2995.0512 5.69123 7809.1019 Loop time of 0.108985 on 1 procs for 3 steps with 688 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 = -2995.02028789375 -2995.05031791402 -2995.05117785223 Force two-norm initial, final = 35.468934 0.83956352 Force max component initial, final = 32.550872 0.65189147 Final line search alpha, max atom move = 0.00022163256 0.00014448037 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10592 | 0.10592 | 0.10592 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079345 | 0.00079345 | 0.00079345 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00227 | | | 2.08 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62718.0 ave 62718 max 62718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62718 Ave neighs/atom = 91.159884 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 = 7 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) = 6.821 | 6.821 | 6.821 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2995.0512 0 -2995.0512 5.69123 Loop time of 7.066e-06 on 1 procs for 0 steps with 688 atoms 184.0% 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 | | 7.066e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62646.0 ave 62646 max 62646 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 = 62646 Ave neighs/atom = 91.055233 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) = 6.821 | 6.821 | 6.821 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 -2995.0512 -2995.0512 26.245546 74.360007 4.0013456 5.69123 5.69123 133.76987 -20.65859 -96.037593 2.2166468 458.55805 Loop time of 7.107e-06 on 1 procs for 0 steps with 688 atoms 253.3% 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 | | 7.107e-06 | | |100.00 Nlocal: 688.000 ave 688 max 688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 62646.0 ave 62646 max 62646 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 125292.0 ave 125292 max 125292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125292 Ave neighs/atom = 182.11047 Neighbor list builds = 0 Dangerous builds = 0 688 -2995.05117785223 eV 2.21664678691492 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02