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lammps/src/USER-CUDA/compute_temp_partial_cuda.h
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compute_temp_partial_cuda.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
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 COMPUTE_CLASS
ComputeStyle(temp/partial/cuda,ComputeTempPartialCuda)
#else
#ifndef LMP_COMPUTE_TEMP_PARTIAL_CUDA_H
#define LMP_COMPUTE_TEMP_PARTIAL_CUDA_H
#include "compute.h"
#include "cuda_data.h"
namespace LAMMPS_NS {
class ComputeTempPartialCuda : public Compute {
public:
ComputeTempPartialCuda(class LAMMPS *, int, char **);
~ComputeTempPartialCuda();
void init();
double compute_scalar();
void compute_vector();
int dof_remove(int);
void remove_bias(int, double *);
void remove_bias_all();
void restore_bias(int, double *);
void restore_bias_all();
double memory_usage();
private:
class Cuda *cuda;
int xflag,yflag,zflag;
int fix_dof;
double tfactor;
void dof_compute();
double t_vector[6];
double t_scalar;
cCudaData<double , ENERGY_FLOAT , x>* cu_t_scalar;
cCudaData<double , ENERGY_FLOAT , x>* cu_t_vector;
cCudaData<double, V_FLOAT, yx>* cu_vbiasall;
};
}
#endif
#endif
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