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

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