34 lines
757 B
Plaintext
34 lines
757 B
Plaintext
# INPUT FILE FOR DPD_Fluid
|
|
|
|
log log.dpde-vv
|
|
boundary p p p
|
|
|
|
units metal # ev, ps
|
|
atom_style dpd
|
|
read_data data.dpd
|
|
|
|
comm_modify mode single vel yes
|
|
mass 1 125.9
|
|
|
|
pair_style dpd/fdt/energy 8.6 245455
|
|
pair_coeff 1 1 0.075 0.022 3.2E-05 8.60
|
|
|
|
neighbor 2.0 bin
|
|
neigh_modify every 1 delay 0 check no once no
|
|
|
|
timestep 0.001
|
|
|
|
fix 1 all dpd/energy
|
|
fix 2 all nve
|
|
fix 3 all eos/cv 0.00517041
|
|
|
|
compute dpdU all dpd
|
|
|
|
variable totEnergy equal pe+ke+c_dpdU[1]+c_dpdU[2]
|
|
|
|
thermo 10
|
|
thermo_style custom step temp press pe ke c_dpdU[1] c_dpdU[2] v_totEnergy c_dpdU[4]
|
|
thermo_modify format float %24.16f
|
|
|
|
run 1000
|