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 -31.636442 0.0000000) to (6.3272885 31.636442 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7963731 3.7963731 2.8296494 Created 50 atoms using lattice units in orthogonal box = (0.0000000 -31.636442 0.0000000) to (6.3272885 31.636442 2.8296494) create_atoms CPU = 0.001 seconds 50 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.7963731 3.7963731 2.8296494 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -31.636442 0.0000000) to (6.3272885 31.636442 2.8296494) create_atoms CPU = 0.000 seconds 51 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 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 1 atoms, new total = 100 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 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) = 6.948 | 6.948 | 6.948 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -429.84955 0 -429.84955 14726.417 27 0 -434.34037 0 -434.34037 9496.3971 Loop time of 0.0747854 on 1 procs for 27 steps with 100 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 = -429.849553152993 -434.340029026575 -434.340370957003 Force two-norm initial, final = 14.879239 0.048680648 Force max component initial, final = 5.7480890 0.011639857 Final line search alpha, max atom move = 1.0000000 0.011639857 Iterations, force evaluations = 27 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072896 | 0.072896 | 0.072896 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001274 | 0.001274 | 0.001274 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006155 | | | 0.82 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050.00 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9149.00 ave 9149 max 9149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9149 Ave neighs/atom = 91.490000 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.948 | 6.948 | 6.948 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -434.34037 0 -434.34037 9496.3971 1132.8383 35 0 -434.39498 0 -434.39498 49.826221 1138.7825 Loop time of 0.0148389 on 1 procs for 8 steps with 100 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 = -434.340370957003 -434.394555134316 -434.394979075674 Force two-norm initial, final = 15.569264 0.22010225 Force max component initial, final = 14.899166 0.12183455 Final line search alpha, max atom move = 0.0012750924 0.00015535032 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013691 | 0.013691 | 0.013691 | 0.0 | 92.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024949 | 0.00024949 | 0.00024949 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008988 | | | 6.06 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050.00 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9064.00 ave 9064 max 9064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9064 Ave neighs/atom = 90.640000 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 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) = 6.580 | 6.580 | 6.580 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -434.39498 0 -434.39498 49.826221 Loop time of 1.45e-06 on 1 procs for 0 steps with 100 atoms 137.9% 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 | | 1.45e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050.00 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9040.00 ave 9040 max 9040 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 = 9040 Ave neighs/atom = 90.400000 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) = 6.580 | 6.580 | 6.580 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 -434.39498 -434.39498 6.3139575 63.75542 2.8289288 49.826221 49.826221 171.05039 18.141888 -39.713616 2.3088537 86.995228 Loop time of 1.44e-06 on 1 procs for 0 steps with 100 atoms 69.4% 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 | | 1.44e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3050.00 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9040.00 ave 9040 max 9040 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18080.0 ave 18080 max 18080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18080 Ave neighs/atom = 180.80000 Neighbor list builds = 0 Dangerous builds = 0 100 -434.394979075674 eV 2.30885373497011 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00