Closed pobo95 closed 3 months ago
Calculate virials and stress with vectors instead of displacement .
virials
stress
vectors
displacement
Motivation To get atomic virial for NPT simulations and stress/atom in LAMMPS .
stress/atom
Formula
virials and stress ouput of vectors and displacement are consistent.
It occurs error when compiling model to torchscript jit.compile(lammps_model) seems to conflict with enisum. Do you have any hints about this problem?
jit.compile(lammps_model)
enisum
Description
Calculate
virialsandstresswithvectorsinstead ofdisplacement.Motivation and Formula
Motivation To get atomic virial for NPT simulations and
stress/atomin LAMMPS .Formula
How Has It Been Tested?
virialsandstressouput ofvectorsanddisplacementare consistent.Warning
It occurs error when compiling model to torchscript
jit.compile(lammps_model)seems to conflict withenisum. Do you have any hints about this problem?