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system_setup.in
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system_setup.in
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units lj
dimension 3
atom_style full
neigh_modify delay 0 every 1
boundary p p p
variable rho equal 0.8442 #Density
variable Npart equal 256 #Number of particles
variable T equal 0.722 #Temperature
variable L equal (${Npart}/${rho})^(1.0/3) #system size (i want to control the number of particles rather than the volume)
variable rc equal 2^(1/6) #Interaction radius for Lennard-Jones (effectively WCA potential)
variable k_B equal 1
variable srate equal 0.000001
if "${use_gpu} == 1" then "package gpu 1 newton off neigh yes device_type nvidiagpu"
lattice fcc ${rho}
region simbox prism 0 ${L} 0 ${L} 0 ${L} 0 0 0 units box
create_box 1 simbox
create_atoms 1 region simbox
group fluid region simbox
mass * 1.0
if "${use_gpu} == 1" then "pair_style lj/cut/gpu ${rc}" else "pair_style lj/cut ${rc}"
pair_coeff 1 1 1.0 1.0
velocity fluid create $T ${rand_seed}