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lammps/lib/gpu/pair_gpu_atom.h

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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Mike Brown (ORNL), brownw@ornl.gov
------------------------------------------------------------------------- */
#ifndef PAIR_GPU_ATOM_H
#define PAIR_GPU_ATOM_H
#include <math.h>
#include "mpi.h"
#ifdef USE_OPENCL
#include "geryon/ocl_device.h"
#include "geryon/ocl_timer.h"
#include "geryon/ocl_mat.h"
#include "geryon/ocl_kernel.h"
using namespace ucl_opencl;
#else
#include "cudpp.h"
#include "geryon/nvd_device.h"
#include "geryon/nvd_timer.h"
#include "geryon/nvd_mat.h"
#include "geryon/nvd_kernel.h"
using namespace ucl_cudadr;
#endif
#ifndef int2
struct int2 { int x; int y; };
#endif
#include "pair_gpu_precision.h"
template <class numtyp, class acctyp>
class PairGPUAtom {
public:
PairGPUAtom();
~PairGPUAtom() { clear(); }
/// Maximum number of atoms that can be stored with current allocation
inline int max_atoms() const { return _max_atoms; }
/// Current number of local+ghost atoms stored
inline int nall() const { return _nall; }
/// Current number of local atoms stored
inline int inum() const { return _inum; }
/// Set number of local+ghost atoms for future copy operations
inline void nall(const int n) { _nall=n; }
/// Set number of local atoms for future copy operations
inline void inum(const int n) { _inum=n; }
/// Memory usage per atom in this class
int bytes_per_atom() const;
/// Clear any previous data and set up for a new LAMMPS run
/** \param rot True if atom storage needs quaternions
* \param gpu_nbor True if neighboring will be performed on device **/
bool init(const int inum, const int nall, const bool charge, const bool rot,
UCL_Device &dev, const bool gpu_nbor=false, const bool bonds=false);
/// Check if we have enough device storage and realloc if not
inline bool resize(const int inum, const int nall, bool &success) {
_inum=inum;
_nall=nall;
if (nall>_max_atoms) {
clear_resize();
_max_atoms=static_cast<int>(static_cast<double>(nall)*1.10);
_allocated=true;
success = success && alloc(_max_atoms);
return true;
}
return false;
}
/// Only free matrices of length inum or nall for resizing
void clear_resize();
/// Free all memory on host and device
void clear();
/// Return the total amount of host memory used by class in bytes
double host_memory_usage() const;
/// Sort arrays for neighbor list calculation on device
void sort_neighbor(const int num_atoms);
/// Add copy times to timers
inline void acc_timers() {
time_pos.add_to_total();
time_answer.add_to_total();
if (_other)
time_other.add_to_total();
}
/// Add copy times to timers
inline void zero_timers() {
time_pos.zero();
time_answer.zero();
if (_other)
time_other.zero();
}
/// Return the total time for host/device data transfer
inline double transfer_time() {
double total=time_pos.total_seconds()+time_answer.total_seconds();
if (_other) total+=time_other.total_seconds();
return total;
}
/// Return the total time for data cast/pack
inline double cast_time() { return _time_cast; }
/// Pack LAMMPS atom type constants into matrix and copy to device
template <class dev_typ, class t1>
inline void type_pack1(const int n, const int m_size,
UCL_D_Vec<dev_typ> &dev_v, UCL_H_Vec<numtyp> &buffer,
t1 **one) {
int ii=0;
for (int i=0; i<n; i++) {
for (int j=0; j<n; j++) {
buffer[ii]=static_cast<numtyp>(one[i][j]);
ii++;
}
ii+=m_size-n;
}
UCL_H_Vec<dev_typ> view;
view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
ucl_copy(dev_v,view,false);
}
/// Pack LAMMPS atom type constants into 2 vectors and copy to device
template <class dev_typ, class t1, class t2>
inline void type_pack2(const int n, const int m_size,
UCL_D_Vec<dev_typ> &dev_v, UCL_H_Vec<numtyp> &buffer,
t1 **one, t2 **two) {
int ii=0;
for (int i=0; i<n; i++) {
for (int j=0; j<n; j++) {
buffer[ii*2]=static_cast<numtyp>(one[i][j]);
buffer[ii*2+1]=static_cast<numtyp>(two[i][j]);
ii++;
}
ii+=m_size-n;
}
UCL_H_Vec<dev_typ> view;
view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
ucl_copy(dev_v,view,false);
}
/// Pack LAMMPS atom type constants (3) into 4 vectors and copy to device
template <class dev_typ, class t1, class t2, class t3>
inline void type_pack4(const int n, const int m_size,
UCL_D_Vec<dev_typ> &dev_v, UCL_H_Vec<numtyp> &buffer,
t1 **one, t2 **two, t3 **three) {
int ii=0;
for (int i=0; i<n; i++) {
for (int j=0; j<n; j++) {
buffer[ii*4]=static_cast<numtyp>(one[i][j]);
buffer[ii*4+1]=static_cast<numtyp>(two[i][j]);
buffer[ii*4+2]=static_cast<numtyp>(three[i][j]);
ii++;
}
ii+=m_size-n;
}
UCL_H_Vec<dev_typ> view;
view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
ucl_copy(dev_v,view,false);
}
/// Pack LAMMPS atom type constants (4) into 4 vectors and copy to device
template <class dev_typ, class t1, class t2, class t3, class t4>
inline void type_pack4(const int n, const int m_size,
UCL_D_Vec<dev_typ> &dev_v, UCL_H_Vec<numtyp> &buffer,
t1 **one, t2 **two, t3 **three, t4 **four) {
int ii=0;
for (int i=0; i<n; i++) {
for (int j=0; j<n; j++) {
buffer[ii*4]=static_cast<numtyp>(one[i][j]);
buffer[ii*4+1]=static_cast<numtyp>(two[i][j]);
buffer[ii*4+2]=static_cast<numtyp>(three[i][j]);
buffer[ii*4+3]=static_cast<numtyp>(four[i][j]);
ii++;
}
ii+=m_size-n;
}
UCL_H_Vec<dev_typ> view;
view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
ucl_copy(dev_v,view,false);
}
// -------------------------COPY TO GPU ----------------------------------
/// Cast positions and types to write buffer
inline void cast_x_data(double **host_ptr, const int *host_type) {
double t=MPI_Wtime();
#ifdef GPU_CAST
memcpy(host_x_cast.begin(),host_ptr[0],_nall*3*sizeof(double));
memcpy(host_type_cast.begin(),host_type,_nall*sizeof(int));
#else
numtyp *_write_loc=host_x.begin();
for (int i=0; i<_nall; i++) {
*_write_loc=host_ptr[i][0];
_write_loc++;
*_write_loc=host_ptr[i][1];
_write_loc++;
*_write_loc=host_ptr[i][2];
_write_loc++;
*_write_loc=host_type[i];
_write_loc++;
}
#endif
_time_cast+=MPI_Wtime()-t;
}
/// Copy positions and types to device asynchronously
/** Copies nall() elements **/
inline void add_x_data(double **host_ptr, int *host_type) {
time_pos.start();
#ifdef GPU_CAST
ucl_copy(dev_x_cast,host_x_cast,_nall*3,true);
ucl_copy(dev_type_cast,host_type_cast,_nall,true);
int block_size=64;
int GX=static_cast<int>(ceil(static_cast<double>(_nall)/block_size));
k_cast_x.set_size(GX,block_size);
k_cast_x.run(&dev_x.begin(), &dev_x_cast.begin(), &dev_type_cast.begin(),
&_nall);
#else
ucl_copy(dev_x,host_x,_nall*4,true);
#endif
time_pos.stop();
}
/// Calls cast_x_data and add_x_data and times the routines
inline void cast_copy_x(double **host_ptr, int *host_type) {
cast_x_data(host_ptr,host_type);
add_x_data(host_ptr,host_type);
}
/// Cast charges to write buffer
template<class cpytyp>
inline void cast_q_data(cpytyp *host_ptr) {
double t=MPI_Wtime();
if (dev->device_type()==UCL_CPU) {
if (sizeof(numtyp)==sizeof(double)) {
host_q.view((numtyp*)host_ptr,_nall,*dev);
dev_q.view(host_q);
} else
for (int i=0; i<_nall; i++) host_q[i]=host_ptr[i];
} else {
if (sizeof(numtyp)==sizeof(double))
memcpy(host_q.begin(),host_ptr,_nall*sizeof(numtyp));
else
for (int i=0; i<_nall; i++) host_q[i]=host_ptr[i];
}
_time_cast+=MPI_Wtime()-t;
}
/// Copy charges to device asynchronously
inline void add_q_data() {
ucl_copy(dev_q,host_q,_nall,true);
}
/// Cast quaternions to write buffer
template<class cpytyp>
inline void cast_quat_data(cpytyp *host_ptr) {
double t=MPI_Wtime();
if (dev->device_type()==UCL_CPU) {
if (sizeof(numtyp)==sizeof(double)) {
host_quat.view((numtyp*)host_ptr,_nall*4,*dev);
dev_quat.view(host_quat);
} else
for (int i=0; i<_nall*4; i++) host_quat[i]=host_ptr[i];
} else {
if (sizeof(numtyp)==sizeof(double))
memcpy(host_quat.begin(),host_ptr,_nall*4*sizeof(numtyp));
else
for (int i=0; i<_nall*4; i++) host_quat[i]=host_ptr[i];
}
_time_cast+=MPI_Wtime()-t;
}
/// Copy quaternions to device
/** Copies nall()*4 elements **/
inline void add_quat_data() {
ucl_copy(dev_quat,host_quat,_nall*4,true);
}
/// Copy data other than pos and data to device
inline void add_other_data() {
time_other.start();
if (_charge)
add_q_data();
if (_rot)
add_quat_data();
time_other.stop();
}
/// Return number of bytes used on device
inline double gpu_bytes() { return _gpu_bytes; }
// -------------------------COPY FROM GPU -------------------------------
/// Copy answers from device into read buffer asynchronously
void copy_answers(const bool eflag, const bool vflag,
const bool ef_atom, const bool vf_atom);
/// Copy answers from device into read buffer asynchronously
void copy_answers(const bool eflag, const bool vflag,
const bool ef_atom, const bool vf_atom, int *ilist);
/// Copy energy and virial data into LAMMPS memory
double energy_virial(double *eatom, double **vatom, double *virial);
/// Copy energy and virial data into LAMMPS memory
double energy_virial(double *eatom, double **vatom, double *virial,
double &ecoul);
/// Add forces and torques from the GPU into a LAMMPS pointer
void get_answers(double **f, double **tor);
// ------------------------------ DATA ----------------------------------
/// Atom coordinates and types ([0] is x, [1] is y, [2] is z, [3] is type
UCL_D_Vec<numtyp> dev_x;
/// Charges
UCL_D_Vec<numtyp> dev_q;
/// Quaterions
UCL_D_Vec<numtyp> dev_quat;
/// Force and possibly torque
UCL_D_Vec<acctyp> dev_ans;
/// Energy and virial per-atom storage
UCL_D_Vec<acctyp> dev_engv;
#ifdef GPU_CAST
UCL_D_Vec<double> dev_x_cast;
UCL_D_Vec<int> dev_type_cast;
UCL_H_Vec<double> host_x_cast;
UCL_H_Vec<int> host_type_cast;
#endif
/// Buffer for moving positions to device
UCL_H_Vec<numtyp> host_x;
/// Buffer for moving charge data to GPU
UCL_H_Vec<numtyp> host_q;
/// Buffer for moving quat data to GPU
UCL_H_Vec<numtyp> host_quat;
/// Force and possibly torque data on host
UCL_H_Vec<acctyp> host_ans;
/// Energy/virial data on host
UCL_H_Vec<acctyp> host_engv;
/// Cell list identifiers for device nbor builds
UCL_D_Vec<unsigned> dev_cell_id;
/// Cell list identifiers for device nbor builds
UCL_D_Vec<int> dev_particle_id;
/// Atom tag information for device nbor builds
UCL_D_Vec<int> dev_tag;
/// Device timers
UCL_Timer time_pos, time_other, time_answer;
/// Geryon device
UCL_Device *dev;
private:
#ifdef GPU_CAST
UCL_Program *atom_program;
UCL_Kernel k_cast_x;
void compile_kernels(UCL_Device &dev);
#endif
bool _compiled;
bool alloc(const int max_atoms);
bool _allocated, _eflag, _vflag, _ef_atom, _vf_atom, _rot, _charge, _other;
int _max_atoms, _nall, _inum, _e_fields, _ev_fields;
bool _gpu_nbor, _bonds;
int *_ilist;
double _time_cast;
double _gpu_bytes;
#ifndef USE_OPENCL
CUDPPConfiguration sort_config;
CUDPPHandle sort_plan;
#endif
};
#endif
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