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lammps/src/USER-INTEL/verlet_intel.h
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verlet_intel.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef INTEGRATE_CLASS
IntegrateStyle(verlet/intel,VerletIntel)
#else
#ifndef LMP_VERLET_INTEL_H
#define LMP_VERLET_INTEL_H
#include "integrate.h"
#ifdef LMP_INTEL_OFFLOAD
#include "fix_intel.h"
#endif
namespace LAMMPS_NS {
class VerletIntel : public Integrate {
public:
VerletIntel(class LAMMPS *, int, char **);
virtual ~VerletIntel() {}
virtual void init();
virtual void setup();
virtual void setup_minimal(int);
virtual void run(int);
void cleanup();
protected:
int triclinic; // 0 if domain is orthog, 1 if triclinic
int torqueflag,extraflag;
virtual void force_clear();
#ifdef _LMP_INTEL_OFFLOAD
FixIntel *fix_intel;
int sync_mode;
#endif
};
}
#endif
#endif
/* ERROR/WARNING messages:
W: No fixes defined, atoms won't move
If you are not using a fix like nve, nvt, npt then atom velocities and
coordinates will not be updated during timestepping.
E: Cannot currently get per-atom virials with intel package.
The Intel package does not yet support per-atom virial calculation.
*/
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