# This is the input file of CAC simulations # The line beginning with # is comment, and will be ignored # f and t stand for .false. and .true. for logical variable # read data from previous restart and refine restart f f # read refine refine group 1 12 # simulator: dynamics, statics, or hybrid simulator dynamics # minimize, maximum step, # and potential energy tolerance (unitless) minimize cg 1000 1d-5 # dynamics dynamics ld 200 1. # debug debug f f # number of grains grain_num 1 # grain direction and grain boundary depth grain_dir 3 0. # zigzag along three directions zigzag f f f # grain movement grain_move 1 0.0 0.0 0.0 # direction of grain grain_mat 1 x -1. 1. 2. y 1. 1. 0. z -1. 1. -1. # number of subdomains in each grain subdomain 1 1 # unit type in each subdomain in each grain unit_type 1 1 12 # number of units along three directions in each subdomain in each grain unit_num 1 1 x 2 y 2 z 2 # box direction for gb and interface plane box_dir x 1. 0. 0. y 0. 1. 0. z 0. 0. 1. # boundary, p for periodic, s for shrink-wrapped boundary p s s # number of modification modify_num 2 # modification modify modify_1 cg2at sphere x 10. 15. 1. 0. 0. y 10. 15. 0. 1. 0. z inf inf 0. 0. 1. t t 3 9. 35. 4.3 1.6 5. # modification modify modify_2 dislocation 1 3 9. 9. 4.333 90. 0.31 # potential type: lj or eam potential eam # lattice name, type, and lattice parameter lattice Ni fcc 3.52 # mass, in unit of g/mol mass 58.6934 # element type, lumped or consistent, 1NN or 2NN element lumped 2 # limit of cell_atomap and nei_atom limit 100 100 # bin distance and update_nei neighbor 1. 200 # total running step and time step run 5500 0.002 # every output_num, output to .xyz and .vtk # every reduce_num, reduce to .log # every restart_num, reduce to .restart # every log_num, output to .log dump 200 200 500 10 # force constrain and its direction constrain f 0. 0. 1. # temperature, K temperature t 10. # convert the lattice orientation to # the orientation with respect to the simulation cell convert -1. 1. -1. # simulation cell deformation deform t 1 zy t t 0.005 1. 1.2 6000 time 0 6000 6000 # numbers of new groups, restart groups, fix, and calculations group_num 4 0 4 0 # group group group_1 node atom sphere x inf inf 1. 0. 0. y inf inf 0. 1. 0. z inf inf 0. 0. 1. t 3 9. 35. 4.3 1.6 5. # fix fix group_1 t t disp 0. 0. 0. 100. time 0 6000 f # group group group_2 node atom block x inf inf 1. 0. 0. y inf inf 0. 1. 0. z inf 0.5 0. 0. 1. t 3 9. 35. 4.3 1.6 5. # fix fix group_2 t t disp 0. 0. 0. 100. time 0 6000 f # group group group_3 node atom block x inf inf 1. 0. 0. y inf inf 0. 1. 0. z 8.1 inf 0. 0. 1. t 3 9. 35. 4.3 1.6 5. # fix fix group_3 t t disp 0. 0. 0. 100. time 0 6000 f # group group group_4 node atom block x inf inf 1. 0. 0. y inf 1. 0. 1. 0. z inf inf 0. 0. 1. t 3 9. 35. 4.3 1.6 5. # fix fix group_4 t t disp 0. 0. 0. 100. time 0 6000 f # calculate cal group_1 energy