Dear Alper and Xiaoliang,
You are right. Only the virial part from stress/atom should be used in
the flux calculation.
This can be done by appending the virial keyword to the stress/atom compute.
Dear Steve,
Could you please append the virial keyword in the example
compute myStress all stress/atom virial
Sorry for overlooking (yet another) mistake in the doc page.
Best,
Mario
As Alper Kinaci said,
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom
compute flux all heat/flux myKE myPE myStress
maybe should be
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
As in the command "compute stress/atom", the virial keyword means
include all terms except the kinetic energy ke.
And while computing heat flux , we need not the kinetic term for
stress calculation.
Xiaoliang
Message: 6