AtomsCompute.h File Reference

Accepts reduction of forces from AtomsCache, integrates forces to produce new coordinates, distributes new coordinates to AtomsCache. More...

#include "Atoms.h"
#include "Atoms.decl.h"
#include "atomMessages.h"
#include "CPcharmParaInfo.decl.h"
#include "uber/Uber.h"

Go to the source code of this file.

Classes
class	AtomsCompute

Detailed Description

Accepts reduction of forces from AtomsCache, integrates forces to produce new coordinates, distributes new coordinates to AtomsCache.

If PIMD, then PIMD coordination is done before producing the updated coordinates.

If Tempers, then Temperature exchange is done before producing the updated coordinates.

Definition in file AtomsCompute.h.