I am trying to get a constant temperature of 0.694 (Lennard-Jones units) in the domain via the script given below. However, it appears that the temperature is rising upto 1.5.
Please let me know if there is a problem with the script below.
Thanks,
Sreekant
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# 3d Lennard-Jones
boundary p p p
variable x index 1
variable y index 1
variable z index 1
variable xx equal 10.0*$x
variable yy equal 10.0*$y
variable zz equal 30.0*z<br><br><br><br><br><br><br><br>units lj<br><br><br><br>atom_style atomic<br><br><br><br><br><br><br><br>lattice sc 1<br><br><br><br>region box block 0 {xx} 0 {yy} 0 {zz}
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 0.694 8700 loop geom
pair_style lj/cut 3.0
pair_coeff 1 1 1.0 1.0 3.0
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nvt 0.694 0.694 100
timestep 0.00695
thermo 10
run 1000
write_restart conductivity.%.*
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Well, if you run it a little longer, the temperature wi'll start
dropping towards 0.694.
Zhun-Yong Ong