# This test calculates several Hardy fields for a system subjected to # unaxial strain using the "cell" Hardy localization function. units metal atom_style atomic #variable dt equal 0.001 # create domain lattice fcc 3.615 origin 0.25 0.25 0.25 region simRegion block -18 18 -18 18 -15 3 region feRegion block -18 18 -18 18 -15 3 boundary p p f create_box 2 simRegion # create atoms region mdRegion block -17 17 -17 17 -15 3 create_atoms 1 region mdRegion # specify interal atoms region mdInternal block -14 14 -14 14 -10 3 group internal region mdInternal set group internal type 2 group ghost type 1 # mass mass 1 63.550 mass 2 63.550 # specify inter-atomic potential pair_style eam pair_coeff * * ./Cu_u3.eam # specify neighbor/re-neighboring parameters neighbor 0.3 bin neigh_modify every 10 delay 0 check no # setup thermal output thermo 10 thermo_style custom step pe ke press lx ly lz # ID group atc PhysicsType ParameterFile fix AtC ghost atc hardy fix_modify AtC kernel cell 1.0 1.0 1.0 fix_modify AtC atom_element_map eulerian 100 fix_modify AtC fields none fix_modify AtC fields add mass_density displacement internal_energy fix_modify AtC fields add energy stress temperature fix_modify AtC gradients add displacement # fix_modify AtC on_the_fly kernel on # fix_modify AtC on_the_fly bond on # ID part keywords nx ny nz region fix_modify AtC mesh create 1 1 10 feRegion p p f fix_modify AtC mesh lammps_partition fix_modify AtC boundary ghost # equilibrate MD field # --- run without indenter -- timestep 0.001 reset_timestep 0 dump noindent all custom 500 ./noindent.dump.* id type x y z #run 1 #displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07 #fix_modify AtC output eam_unistrain_cellFE 1 text tensor_components fix NVT all nvt temp 300 300 1.0 drag 0.2 tchain 1 #fix NVT internal nvt temp 300 300 10.0 drag 0.2 tchain 1 run 1000 undump noindent #unfix NVT # --- run with indenter -- reset_timestep 0 dump indent all custom 10 ./indent.dump.* id type x y z variable k equal 10 variable hy equal "(20.0+10.845)-step*dt*0.00001" ##thermo_style custom step f_4[1] f_4[2] f_4[3] temp press pe ke etotal v_y vol lx ly lz pxx pyy pzz ##thermo_modify norm no thermo 100 fix 4 all indent $k sphere 0 0 v_hy 10.0 #fix_modify AtC output indentFE 1 text tensor_components #thermo_style custom step f_4[1] f_4[2] f_4[3] temp press pe ke etotal v_hy vol lx ly lz pxx pyy pzz #thermo_style custom step f_4[1] f_4[2] f_4[3] etotal v_hy thermo_style custom step etotal v_hy thermo_modify norm no run 40000 undump indent #END