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
