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 -31.639272 0.0000000) to (6.3272885 31.639272 2.8296494) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.7963731 3.7963731 2.8296494 Created 51 atoms using lattice units in orthogonal box = (0.0000000 -31.639272 0.0000000) to (6.3272885 31.639272 2.8296494) create_atoms CPU = 0.001 seconds 51 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 -31.639272 0.0000000) to (6.3272885 31.639272 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 2 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) = 6.950 | 6.950 | 6.950 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -417.67981 0 -417.67981 62305.697 37 0 -434.34185 0 -434.34185 9430.5384 Loop time of 0.191718 on 1 procs for 37 steps with 100 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -417.679807081887 -434.341552450886 -434.341845997423 Force two-norm initial, final = 67.192678 0.049437609 Force max component initial, final = 32.386707 0.0081992269 Final line search alpha, max atom move = 1.0000000 0.0081992269 Iterations, force evaluations = 37 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18345 | 0.18345 | 0.18345 | 0.0 | 95.69 Neigh | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.71 Comm | 0.0044744 | 0.0044744 | 0.0044744 | 0.0 | 2.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002431 | | | 1.27 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9111.00 ave 9111 max 9111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9111 Ave neighs/atom = 91.110000 Neighbor list builds = 1 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.950 | 6.950 | 6.950 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -434.34185 0 -434.34185 9430.5384 1132.9396 41 0 -434.34755 0 -434.34755 6073.1376 1135.1892 Loop time of 0.0209098 on 1 procs for 4 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 = -434.341845997423 -434.347543686315 -434.34754819242 Force two-norm initial, final = 4.4487024 0.073009257 Force max component initial, final = 4.3926442 0.029367089 Final line search alpha, max atom move = 0.010262838 0.00030138968 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019159 | 0.019159 | 0.019159 | 0.0 | 91.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001302 | | | 6.23 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9067.00 ave 9067 max 9067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9067 Ave neighs/atom = 90.670000 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) = 6.581 | 6.581 | 6.581 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -434.34755 0 -434.34755 6073.1376 Loop time of 6.725e-06 on 1 procs for 0 steps with 100 atoms 178.4% 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 | | 6.725e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9061.00 ave 9061 max 9061 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 = 9061 Ave neighs/atom = 90.610000 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) = 6.581 | 6.581 | 6.581 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 -434.34755 -434.34755 6.3225878 63.278544 2.837376 6073.1376 6073.1376 -29.859548 18290.834 -41.561123 2.293691 78.30782 Loop time of 6.345e-06 on 1 procs for 0 steps with 100 atoms 189.1% 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 | | 6.345e-06 | | |100.00 Nlocal: 100.000 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3057.00 ave 3057 max 3057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9061.00 ave 9061 max 9061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18122.0 ave 18122 max 18122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18122 Ave neighs/atom = 181.22000 Neighbor list builds = 0 Dangerous builds = 0 100 -434.34754819242 eV 2.29369096122804 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00