# Test the potential and force by applying a constant # velocity to a single atom units real potential meam meamf meam.ni timestep 0.005 lattice fcc 3.52 neighbor 0.3 5 periodicity 0 1 1 # outputs thermo 20 # box create box -25 25 -14.85 14.85 -1.414214 1.414214 # create fcc lattice with single void orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 origin 0.0 0.0 0.0 select region -16 16 -14.85 14.85 -1.414214 1.414214 define cutout 1 cylinder x y z 0.0 0.0 2.0 -1.414214 1.414214 create atoms 1 # create type (2) for atoms near void (to exclude from stress computation) select region -4.0 4.0 inf inf inf inf create types 2 # create types for lower (3) and upper (4) fixed planes select region -16 -15 inf inf inf inf create types 3 select region 15 16 inf inf inf inf create types 4 # initially, all lower and upper surfaces are fixed select type 3 create fixes xyz 0 0 0 select type 4 create fixes xyz 0 0 0 # initialize thermal velocities on interior atoms select type 1 create vels thermal 600.0 1 select type 2 create vels thermal 600.0 1 # apply temperature controls on types 1 and 2 temp type 2 temp control hoover 300.0 10.0 # run to equilibrate temperature run 2000 reset timestep 0 # add ramped velocity to get strain rate of 1e10 select type 1 create vels ramp vx -0.15 0.15 x -15.0 15.0 select type 2 create vels ramp vx -0.15 0.15 x -15.0 15.0 select type 3 create vels ramp vx -0.15 0.15 x -15.0 15.0 select type 4 create vels ramp vx -0.15 0.15 x -15.0 15.0 # make sure ramped velocity is taken into account in temperature temp adjust ramp vx -0.15 0.15 x -15.0 15.0 # write restart files restart 1000 restart_tensile # set up output; only compute stresses on type 1 atoms snapshot 100 ensight snap column 3 snap thresh centro 2.0 diagnostic tensile_meam 50 diag_tensile.dat 3 1 3 14.70 # run up to 20% strain run 4000
Click this link to view the contents of the meamf file. To download the file, right click and select "Save Link As..." Note: by default this file will be saved as "WARP_meamf.txt" - please rename it to "meamf" to match the WARP input deck above.
&meacard neltypes = 1 eltname(1) = 'Ni4' rc_meam = 4.0 delr_meam = 0.1 /