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This commit is contained in:
W. Michael Brown
2011-06-17 15:40:51 -04:00
parent e7ce7a5a93
commit 2eddcf044a
8 changed files with 72 additions and 90 deletions
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46
lib/gpu/charmm_long.cpp
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@ -1,19 +1,17 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
/***************************************************************************
charmm_long.cpp
-------------------
W. Michael Brown (ORNL)
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.
Class for acceleration of the charmm/coul/long pair style.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifdef USE_OPENCL
#include "charmm_long_cl.h"
@ -23,27 +21,27 @@
#include "charmm_long.h"
#include <cassert>
#define CRML_GPU_MemoryT CRML_GPU_Memory<numtyp, acctyp>
#define CHARMMLongT CHARMMLong<numtyp, acctyp>
extern Device<PRECISION,ACC_PRECISION> device;
template <class numtyp, class acctyp>
CRML_GPU_MemoryT::CRML_GPU_Memory() : BaseCharge<numtyp,acctyp>(),
CHARMMLongT::CHARMMLong() : BaseCharge<numtyp,acctyp>(),
_allocated(false) {
}
template <class numtyp, class acctyp>
CRML_GPU_MemoryT::~CRML_GPU_Memory() {
CHARMMLongT::~CHARMMLong() {
clear();
}
template <class numtyp, class acctyp>
int CRML_GPU_MemoryT::bytes_per_atom(const int max_nbors) const {
int CHARMMLongT::bytes_per_atom(const int max_nbors) const {
return this->bytes_per_atom_atomic(max_nbors);
}
template <class numtyp, class acctyp>
int CRML_GPU_MemoryT::init(const int ntypes,
int CHARMMLongT::init(const int ntypes,
double host_cut_bothsq, double **host_lj1,
double **host_lj2, double **host_lj3,
double **host_lj4, double **host_offset,
@ -107,7 +105,7 @@ int CRML_GPU_MemoryT::init(const int ntypes,
}
template <class numtyp, class acctyp>
void CRML_GPU_MemoryT::clear() {
void CHARMMLongT::clear() {
if (!_allocated)
return;
_allocated=false;
@ -119,15 +117,15 @@ void CRML_GPU_MemoryT::clear() {
}
template <class numtyp, class acctyp>
double CRML_GPU_MemoryT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(CRML_GPU_Memory<numtyp,acctyp>);
double CHARMMLongT::host_memory_usage() const {
return this->host_memory_usage_atomic()+sizeof(CHARMMLong<numtyp,acctyp>);
}
// ---------------------------------------------------------------------------
// Calculate energies, forces, and torques
// ---------------------------------------------------------------------------
template <class numtyp, class acctyp>
void CRML_GPU_MemoryT::loop(const bool _eflag, const bool _vflag) {
void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
// Compute the block size and grid size to keep all cores busy
const int BX=this->_block_bio_size;
int eflag, vflag;
@ -172,4 +170,4 @@ void CRML_GPU_MemoryT::loop(const bool _eflag, const bool _vflag) {
this->time_pair.stop();
}
template class CRML_GPU_Memory<PRECISION,ACC_PRECISION>;
template class CHARMMLong<PRECISION,ACC_PRECISION>;