Hi, Guys,
I always got the error: “fix heat group has no atoms”, by doing NEMD simulation for ThermalConductivity of Argon.
I post my input as following. Would somebody can give me some good suggestions? I double checked the mannual and input, but i didnt find any mistake. I even tried “fix heating all heat 1 0.01 region hot” and "
fix cooling all heat 1 -0.01 region cold". But it still gave me error.
NEMD simulation of Ar thermal conductivity
clear
units lj
log log.Ar05NEMDT0.9
variable T equal 0.9
dimension 3
newton on
boundary p p p
atom_style atomic
neighbor 0.3 bin
neigh_modify check yes
lattice fcc 0.844
region box block 0 4 0 4 0 96 units lattice
create_box 1 box
create_atoms 1 box
region hot block INF INF INF INF 72 72.25 units lattice
group hot region hot
region cold block INF INF INF INF 24.0 24.25 units lattice
group cold region cold
mass 1 1.0
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 # LJ parameters for Ar-Ar
velocity all create $T 458127641 mom yes rot yes dist gaussian units box
timestep 0.0002
thermo_style custom step temp etotal vol press
thermo_modify lost warn
thermo 1000
fix temp all temp/berendsen $T $T 100
fix NVE all nve
run 500000
unfix temp
unfix NVE
fix nve all nve
compute ke all ke/atom
variable temp atom c_ke/(1.5*1.0)
fix temp_profile all ave/spatial 1 1000000 1000000 z lower 0.25 v_temp file v5temp0.9.profile units lattice
compute hot_temp all temp/region hot
compute cold_temp all temp/region cold
fix heating hot heat 1 0.01 region hot -----> errors coming from
fix cooling cold heat 1 -0.01 region cold
run 2000000
Thanks! Have a good evening!
Yanfei