# 3d Be nvt units metal atom_style atomic boundary p p p box tilt large read_data Be_30x30x30.dat pair_style tersoff pair_coeff * * Be.tersoff Be neighbor 1.5 bin neigh_modify every 10 delay 10 check yes # Get the final box boundaries: xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz variable xlo_final equal xlo variable xhi_final equal xhi variable ylo_final equal ylo variable yhi_final equal yhi variable zlo_final equal zlo variable zhi_final equal zhi variable xy_final equal xy variable xz_final equal xz variable yz_final equal yz variable lx_final equal lx variable ly_final equal ly variable lz_final equal lz variable up equal 1.0005 print "xlo:${xlo_final},xhi:${xhi_final},ylo:${ylo_final},yhi:${yhi_final},zlo:${zlo_final},zhi:${zhi_final}" print "xy:${xy_final},xz:${xz_final},yz:${yz_final}" # Create region for ATC variable tmp1 equal (${xhi_final}-${xlo_final})/30 variable tmp2 equal (${yhi_final}-${ylo_final})/30 variable tmp3 equal (${zhi_final}-${zlo_final})/30 variable tmp4 equal ${xy_final}/30 variable tmp5 equal ${xz_final}/30 variable tmp6 equal ${yz_final}/30 region BOx prism ${xlo_final} ${xhi_final} ${ylo_final} ${yhi_final} ${zlo_final} ${zhi_final} ${xy_final} ${xz_final} ${yz_final} units box lattice custom 1.0 a1 ${tmp1} 0.0 0.0 a2 ${tmp4} ${tmp2} 0.0 & a3 ${tmp5} ${tmp6} ${tmp3} basis 0.33333 0.666667 0.25 basis 0.666667 0.333333 0.75 #ID group atc PhysicsType ParameterFile fix AtC all atc field #fix_modify AtC mesh create 15 15 15 BOx p p p #fix_modify AtC atom_weight element fix_modify AtC mesh read data.mesh f f f fix_modify AtC mesh write myMesh.mesh fix_modify AtC fields none fix_modify AtC fields add displacement fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress fix_modify AtC gradients add displacement fix_modify AtC set reference_potential_energy 0. #fix_modify AtC fields add elastic_deformation_gradient fix_modify AtC output Be_StressFE 1 full_text tensor_components log Be_stress.log thermo 100 variable gamma1 equal 0.0 variable gamma2 equal 0.0 variable step equal 0 thermo_style custom step v_step temp pxx pyy pzz pxy pxz pyz v_gamma1 pe timestep 0.0 min_modify line quadratic timestep 0.0 variable i loop 50 label loop_i print ">>> step $i ${gamma1} ${gamma2}" minimize 1.e-20 1.e-20 1000 1000 run 1 variable step equal ${step}+1 variable delta equal ${up}*${lx_final} variable deltaxy equal ${up}*${xy_final} variable deltaxz equal ${up}*${xz_final} change_box all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box variable gamma1 equal lx/${lx_final}-1.0 variable gamma2 equal ly/${ly_final}-1.0 variable lx_final equal lx variable xy_final equal xy variable xz_final equal xz next i jump in.Be_FE loop_i