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Fixed temperature in argon GK example

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This commit is contained in:
Aidan Thompson
2022-06-30 17:27:17 -06:00
committed by Axel Kohlmeyer
parent 940cbe3133
commit 41bb5850b3
1 changed files with 10 additions and 6 deletions
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16
doc/src/Howto_viscosity.rst
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@ -65,10 +65,11 @@ liquid Ar via the GK formalism:
.. code-block:: LAMMPS
# Sample LAMMPS input script for viscosity of liquid Ar
# Sample LAMMPS input script for viscosity of liquid Ar
units real
variable T equal 86.4956
variable T equal 200.0 # run temperature
variable Tinit equal 250.0 # equilibration temperature
variable V equal vol
variable dt equal 4.0
variable p equal 400 # correlation length
@ -99,12 +100,14 @@ liquid Ar via the GK formalism:
# equilibration and thermalization
velocity all create $T 102486 mom yes rot yes dist gaussian
fix NVT all nvt temp $T $T 10 drag 0.2
velocity all create ${Tinit} 102486 mom yes rot yes dist gaussian
fix NVT all nvt temp ${Tinit} ${Tinit} 10 drag 0.2
run 8000
# viscosity calculation, switch to NVE if desired
velocity all create $T 102486 mom yes rot yes dist gaussian
#fix NVT all nvt temp $T $T 10 drag 0.2
#unfix NVT
#fix NVE all nve
@ -113,12 +116,13 @@ liquid Ar via the GK formalism:
variable pxz equal pxz
variable pyz equal pyz
fix SS all ave/correlate $s $p $d &
v_pxy v_pxz v_pyz type auto file S0St.dat ave running
v_pxy v_pxz v_pyz type auto file S0St.dat ave running
variable scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
variable v11 equal trap(f_SS[3])*${scale}
variable v22 equal trap(f_SS[4])*${scale}
variable v33 equal trap(f_SS[5])*${scale}
thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
compute msd all msd com yes
thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 c_msd[*]
run 100000
variable v equal (v_v11+v_v22+v_v33)/3.0
variable ndens equal count(all)/vol