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domain_kokkos.h
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Fri, Nov 8, 16:23

domain_kokkos.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.
------------------------------------------------------------------------- */
#ifndef LMP_DOMAIN_KOKKOS_H
#define LMP_DOMAIN_KOKKOS_H
#include "domain.h"
#include "kokkos_type.h"
#include "kokkos_few.h"
namespace LAMMPS_NS {
struct TagDomain_remap_all{};
struct TagDomain_image_flip{};
struct TagDomain_lamda2x{};
struct TagDomain_x2lamda{};
class DomainKokkos : public Domain {
public:
DomainKokkos(class LAMMPS *);
~DomainKokkos() {}
void init();
void reset_box();
void pbc();
void remap_all();
void image_flip(int, int, int);
void x2lamda(int);
void lamda2x(int);
// these lines bring in the x2lamda signatures from Domain
// that are not overloaded here
using Domain::x2lamda;
using Domain::lamda2x;
int closest_image(const int, int) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagDomain_remap_all, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagDomain_image_flip, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagDomain_lamda2x, const int&) const;
KOKKOS_INLINE_FUNCTION
void operator()(TagDomain_x2lamda, const int&) const;
static KOKKOS_INLINE_FUNCTION
Few<double,3> unmap(Few<double,3> prd, Few<double,6> h, int triclinic,
Few<double,3> x, imageint image);
private:
double lo[3],hi[3],period[3];
int n_flip, m_flip, p_flip;
ArrayTypes<LMPDeviceType>::t_x_array x;
ArrayTypes<LMPDeviceType>::t_imageint_1d image;
};
KOKKOS_INLINE_FUNCTION
Few<double,3> DomainKokkos::unmap(Few<double,3> prd, Few<double,6> h,
int triclinic, Few<double,3> x, imageint image)
{
int xbox = (image & IMGMASK) - IMGMAX;
int ybox = (image >> IMGBITS & IMGMASK) - IMGMAX;
int zbox = (image >> IMG2BITS) - IMGMAX;
Few<double,3> y;
if (triclinic == 0) {
y[0] = x[0] + xbox*prd[0];
y[1] = x[1] + ybox*prd[1];
y[2] = x[2] + zbox*prd[2];
} else {
y[0] = x[0] + h[0]*xbox + h[5]*ybox + h[4]*zbox;
y[1] = x[1] + h[1]*ybox + h[3]*zbox;
y[2] = x[2] + h[2]*zbox;
}
return y;
}
}
#endif
/* ERROR/WARNING messages:
E: Illegal simulation box
The lower bound of the simulation box is greater than the upper bound.
*/

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