Skip to content
Snippets Groups Projects
Select Git revision
  • 2efd979d910c9dd1fcf63b61cbc08a477a8e00de
  • main default protected
  • develop protected
  • patch/bf_grid_mSQRT
  • hpc
  • tadah_mpi
  • v1.0.0
7 results

tadah_cli.cpp

Blame
  • in.srd.mixture 2.05 KiB
    # 2d SRD test: big + small particles
    
    units		lj
    atom_style	sphere
    atom_modify	first big
    dimension	2
    
    # create big particles with sigma 1.0
    
    lattice		sq 0.4
    region		box block 0 10 0 10 -0.5 0.5
    create_box	2 box
    create_atoms	1 region box
    set		type 1 mass 1.0
    set		type 1 diameter 1.0
    
    group		big type 1
    velocity	big create 1.44 87287 loop geom
    
    # equilibrate big particles
    
    pair_style	lj/cut 2.5
    pair_coeff	1 1 1.0 1.0
    pair_coeff	2 2 0.0 1.0 0.0
    pair_coeff	1 2 0.0 1.0 0.0
    
    neighbor	0.3 bin
    neigh_modify	delay 0 every 1 check yes
    
    fix		1 big nve
    fix		2 all enforce2d
    
    run		1000
    
    unfix		1
    unfix		2
    
    # add small particles as hi density lattice
    
    lattice		sq 0.4
    region		plane block 0 10 0 10 -0.001 0.001
    lattice		sq 85.0
    create_atoms	2 region plane
    set		type 2 mass 0.01
    set		type 2 diameter 0.0
    
    group		small type 2
    
    velocity	small create 1.0 593849 loop geom
    
    # delete overlaps
    # must set 1-2 cutoff to non-zero value
    
    pair_style	lj/cut 2.5
    pair_coeff	1 1 1.0 1.0
    pair_coeff	2 2 0.0 1.0 0.0
    pair_coeff	1 2 0.0 1.0 0.5
    
    delete_atoms	overlap 0.5 small big
    
    # SRD run
    
    reset_timestep	0
    
    neighbor	0.3 bin
    neigh_modify	delay 0 every 1 check yes
    
    comm_modify	mode multi group big vel yes
    neigh_modify	include big
    
    # no pairwise interactions with small particles
    
    pair_style	lj/cut 2.5
    pair_coeff	1 1 1.0 1.0
    pair_coeff	2 2 0.0 1.0 0.0
    pair_coeff	1 2 0.0 1.0 0.0
    
    # use fix SRD to push small particles out from inside big ones
    
    timestep	0.001
    
    fix		1 big nve
    fix	        2 small srd 20 big 1.0 0.25 49894 &
    		  radius 0.88 search 0.2 collision slip
    fix		3 all enforce2d
    
    # diagnostics
    
    compute		tbig big temp
    variable	pebig equal pe*atoms/count(big)
    variable	ebig equal etotal*atoms/count(big)
    thermo_style	custom step temp f_2[7] etotal v_pebig v_ebig press &
    		f_2[1] f_2[2] f_2[3] f_2[4] f_2[5] &
    		f_2[6] f_2[8] f_2[9] f_2[10]
    
    thermo_modify	temp tbig
    thermo		100
    
    #dump		1 all atom 250 dump.srd.mixture
    
    #dump		2 all image 250 image.*.jpg type type zoom 1.6
    #dump_modify	2 pad 4 adiam 1 1 adiam 2 0.2
    
    #dump		3 all movie 250 movie.mpg type type zoom 1.6
    #dump_modify	3 pad 4 adiam 1 1 adiam 2 0.2
    
    run		5000