forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10668 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
402d1a8605
commit
22751a2aae
|
|
@ -0,0 +1,5 @@
|
|||
# Settings that the LAMMPS build will import when this package library is used
|
||||
|
||||
gpu_SYSINC =
|
||||
gpu_SYSLIB = -framework OpenCL
|
||||
gpu_SYSPATH =
|
||||
|
|
@ -0,0 +1,5 @@
|
|||
# Settings that the LAMMPS build will import when this package library is used
|
||||
|
||||
gpu_SYSINC =
|
||||
gpu_SYSLIB = -lOpenCL
|
||||
gpu_SYSPATH =
|
||||
|
|
@ -0,0 +1,358 @@
|
|||
/***************************************************************************
|
||||
base_three.cpp
|
||||
-------------------
|
||||
W. Michael Brown (ORNL)
|
||||
|
||||
Base class for pair styles with per-particle data for position and type
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin : Tue April 2, 2013
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#include "lal_base_three.h"
|
||||
using namespace LAMMPS_AL;
|
||||
#define BaseThreeT BaseThree<numtyp, acctyp>
|
||||
|
||||
extern Device<PRECISION,ACC_PRECISION> global_device;
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) {
|
||||
device=&global_device;
|
||||
ans=new Answer<numtyp,acctyp>();
|
||||
nbor=new Neighbor();
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2=new Answer<numtyp,acctyp>();
|
||||
#endif
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
BaseThreeT::~BaseThree() {
|
||||
delete ans;
|
||||
delete nbor;
|
||||
#ifdef THREE_CONCURRENT
|
||||
delete ans2;
|
||||
#endif
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int BaseThreeT::bytes_per_atom_atomic(const int max_nbors) const {
|
||||
int b=device->atom.bytes_per_atom()+ans->bytes_per_atom()+
|
||||
nbor->bytes_per_atom(max_nbors);
|
||||
#ifdef THREE_CONCURRENT
|
||||
b+=ans2->bytes_per_atom();
|
||||
#endif
|
||||
return b;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int BaseThreeT::init_three(const int nlocal, const int nall,
|
||||
const int max_nbors, const int maxspecial,
|
||||
const double cell_size, const double gpu_split,
|
||||
FILE *_screen, const void *pair_program,
|
||||
const char *k_two, const char *k_three_center,
|
||||
const char *k_three_end) {
|
||||
screen=_screen;
|
||||
|
||||
int gpu_nbor=0;
|
||||
if (device->gpu_mode()==Device<numtyp,acctyp>::GPU_NEIGH)
|
||||
gpu_nbor=1;
|
||||
else if (device->gpu_mode()==Device<numtyp,acctyp>::GPU_HYB_NEIGH)
|
||||
gpu_nbor=2;
|
||||
|
||||
int _gpu_host=0;
|
||||
int host_nlocal=hd_balancer.first_host_count(nlocal,gpu_split,gpu_nbor);
|
||||
if (host_nlocal>0)
|
||||
_gpu_host=1;
|
||||
|
||||
_threads_per_atom=device->threads_per_atom();
|
||||
if (_threads_per_atom>1 && gpu_nbor==0) {
|
||||
nbor->packing(true);
|
||||
_nbor_data=&(nbor->dev_packed);
|
||||
} else
|
||||
_nbor_data=&(nbor->dev_nbor);
|
||||
if (_threads_per_atom*_threads_per_atom>device->warp_size())
|
||||
return -10;
|
||||
|
||||
int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor,
|
||||
maxspecial,_gpu_host,max_nbors,cell_size,false,
|
||||
_threads_per_atom);
|
||||
if (success!=0)
|
||||
return success;
|
||||
|
||||
ucl_device=device->gpu;
|
||||
atom=&device->atom;
|
||||
|
||||
#ifdef THREE_CONCURRENT
|
||||
_end_command_queue=ucl_device->num_queues();
|
||||
ucl_device->push_command_queue();
|
||||
if (!ans2->init(ans->max_inum(),false,false,*(device->gpu)))
|
||||
return -3;
|
||||
ans2->cq(_end_command_queue);
|
||||
#endif
|
||||
|
||||
_block_pair=device->pair_block_size();
|
||||
_block_size=device->block_ellipse();
|
||||
compile_kernels(*ucl_device,pair_program,k_two,k_three_center,k_three_end);
|
||||
|
||||
// Initialize host-device load balancer
|
||||
hd_balancer.init(device,gpu_nbor,gpu_split);
|
||||
|
||||
// Initialize timers for the selected GPU
|
||||
time_pair.init(*ucl_device);
|
||||
time_pair.zero();
|
||||
|
||||
pos_tex.bind_float(atom->x,4);
|
||||
|
||||
_max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
|
||||
#ifdef THREE_CONCURRENT
|
||||
_max_an_bytes+=ans2->gpu_bytes();
|
||||
#endif
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void BaseThreeT::estimate_gpu_overhead() {
|
||||
device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void BaseThreeT::clear_atomic() {
|
||||
// Output any timing information
|
||||
acc_timers();
|
||||
double avg_split=hd_balancer.all_avg_split();
|
||||
_gpu_overhead*=hd_balancer.timestep();
|
||||
_driver_overhead*=hd_balancer.timestep();
|
||||
device->output_times(time_pair,*ans,*nbor,avg_split,_max_bytes+_max_an_bytes,
|
||||
_gpu_overhead,_driver_overhead,_threads_per_atom,screen);
|
||||
|
||||
if (_compiled) {
|
||||
k_three_center.clear();
|
||||
k_three_end.clear();
|
||||
k_three_end_vatom.clear();
|
||||
k_pair.clear();
|
||||
delete pair_program;
|
||||
_compiled=false;
|
||||
}
|
||||
|
||||
time_pair.clear();
|
||||
hd_balancer.clear();
|
||||
|
||||
nbor->clear();
|
||||
ans->clear();
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->clear();
|
||||
assert(ucl_device->num_queues()==_end_command_queue+1);
|
||||
ucl_device->pop_command_queue();
|
||||
#endif
|
||||
device->clear();
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Copy neighbor list from host
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist,
|
||||
int *ilist, int *numj, int **firstneigh,
|
||||
bool &success) {
|
||||
success=true;
|
||||
|
||||
int mn=nbor->max_nbor_loop(nlist,numj,ilist);
|
||||
resize_atom(inum,nall,success);
|
||||
resize_local(nall,mn,success);
|
||||
if (!success)
|
||||
return NULL;
|
||||
|
||||
nbor->get_host3(nall,nlist,ilist,numj,firstneigh,block_size());
|
||||
|
||||
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
|
||||
#ifdef THREE_CONCURRENT
|
||||
bytes+=ans2->gpu_bytes();
|
||||
#endif
|
||||
if (bytes>_max_an_bytes)
|
||||
_max_an_bytes=bytes;
|
||||
|
||||
return ilist;
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Build neighbor list on device
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
inline void BaseThreeT::build_nbor_list(const int inum, const int host_inum,
|
||||
const int nall, double **host_x,
|
||||
int *host_type, double *sublo,
|
||||
double *subhi, int *tag,
|
||||
int **nspecial, int **special,
|
||||
bool &success) {
|
||||
success=true;
|
||||
resize_atom(inum,nall,success);
|
||||
resize_local(nall,host_inum,nbor->max_nbors(),success);
|
||||
if (!success)
|
||||
return;
|
||||
atom->cast_copy_x(host_x,host_type);
|
||||
|
||||
int mn;
|
||||
nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag,
|
||||
nspecial, special, success, mn);
|
||||
|
||||
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
|
||||
#ifdef THREE_CONCURRENT
|
||||
bytes+=ans2->gpu_bytes();
|
||||
#endif
|
||||
if (bytes>_max_an_bytes)
|
||||
_max_an_bytes=bytes;
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Copy nbor list from host if necessary and then calculate forces, virials,..
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
void BaseThreeT::compute(const int f_ago, const int nlocal, const int nall,
|
||||
const int nlist, double **host_x, int *host_type,
|
||||
int *ilist, int *numj, int **firstneigh,
|
||||
const bool eflag, const bool vflag, const bool eatom,
|
||||
const bool vatom, int &host_start,
|
||||
const double cpu_time, bool &success) {
|
||||
acc_timers();
|
||||
if (nlist==0) {
|
||||
host_start=0;
|
||||
// Make sure textures are correct if realloc by a different hybrid style
|
||||
resize_atom(0,nall,success);
|
||||
zero_timers();
|
||||
return;
|
||||
}
|
||||
|
||||
int ago=hd_balancer.ago_first(f_ago);
|
||||
int inum=hd_balancer.balance(ago,nlocal,cpu_time);
|
||||
ans->inum(inum);
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->inum(inum);
|
||||
#endif
|
||||
host_start=inum;
|
||||
|
||||
if (ago==0) {
|
||||
reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success);
|
||||
if (!success)
|
||||
return;
|
||||
}
|
||||
|
||||
atom->cast_x_data(host_x,host_type);
|
||||
hd_balancer.start_timer();
|
||||
atom->add_x_data(host_x,host_type);
|
||||
|
||||
int evatom=0;
|
||||
if (eatom || vatom)
|
||||
evatom=1;
|
||||
#ifdef THREE_CONCURRENT
|
||||
ucl_device->sync();
|
||||
#endif
|
||||
loop(eflag,vflag,evatom);
|
||||
ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
|
||||
device->add_ans_object(ans);
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->copy_answers(eflag,vflag,eatom,vatom,ilist);
|
||||
device->add_ans_object(ans2);
|
||||
#endif
|
||||
hd_balancer.stop_timer();
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Reneighbor on GPU if necessary and then compute forces, virials, energies
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
int ** BaseThreeT::compute(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag,
|
||||
int **nspecial, int **special, const bool eflag,
|
||||
const bool vflag, const bool eatom,
|
||||
const bool vatom, int &host_start,
|
||||
int **ilist, int **jnum,
|
||||
const double cpu_time, bool &success) {
|
||||
acc_timers();
|
||||
if (inum_full==0) {
|
||||
host_start=0;
|
||||
// Make sure textures are correct if realloc by a different hybrid style
|
||||
resize_atom(0,nall,success);
|
||||
zero_timers();
|
||||
return NULL;
|
||||
}
|
||||
|
||||
hd_balancer.balance(cpu_time);
|
||||
int inum=hd_balancer.get_gpu_count(ago,inum_full);
|
||||
ans->inum(inum);
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->inum(inum);
|
||||
#endif
|
||||
host_start=inum;
|
||||
|
||||
// Build neighbor list on GPU if necessary
|
||||
if (ago==0) {
|
||||
build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
|
||||
sublo, subhi, tag, nspecial, special, success);
|
||||
if (!success)
|
||||
return NULL;
|
||||
hd_balancer.start_timer();
|
||||
} else {
|
||||
atom->cast_x_data(host_x,host_type);
|
||||
hd_balancer.start_timer();
|
||||
atom->add_x_data(host_x,host_type);
|
||||
}
|
||||
*ilist=nbor->host_ilist.begin();
|
||||
*jnum=nbor->host_acc.begin();
|
||||
|
||||
int evatom=0;
|
||||
if (eatom || vatom)
|
||||
evatom=1;
|
||||
#ifdef THREE_CONCURRENT
|
||||
ucl_device->sync();
|
||||
#endif
|
||||
loop(eflag,vflag,evatom);
|
||||
ans->copy_answers(eflag,vflag,eatom,vatom);
|
||||
device->add_ans_object(ans);
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->copy_answers(eflag,vflag,eatom,vatom);
|
||||
device->add_ans_object(ans2);
|
||||
#endif
|
||||
hd_balancer.stop_timer();
|
||||
|
||||
return nbor->host_jlist.begin()-host_start;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double BaseThreeT::host_memory_usage_atomic() const {
|
||||
return device->atom.host_memory_usage()+nbor->host_memory_usage()+
|
||||
4*sizeof(numtyp)+sizeof(BaseThree<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str,
|
||||
const char *ktwo, const char *kthree_center,
|
||||
const char *kthree_end) {
|
||||
if (_compiled)
|
||||
return;
|
||||
|
||||
std::string vatom_name=std::string(kthree_end)+"_vatom";
|
||||
|
||||
pair_program=new UCL_Program(dev);
|
||||
pair_program->load_string(pair_str,device->compile_string().c_str());
|
||||
k_three_center.set_function(*pair_program,kthree_center);
|
||||
k_three_end.set_function(*pair_program,kthree_end);
|
||||
k_three_end_vatom.set_function(*pair_program,vatom_name.c_str());
|
||||
k_pair.set_function(*pair_program,ktwo);
|
||||
pos_tex.get_texture(*pair_program,"pos_tex");
|
||||
|
||||
#ifdef THREE_CONCURRENT
|
||||
k_three_end.cq(ucl_device->cq(_end_command_queue));
|
||||
k_three_end_vatom.cq(ucl_device->cq(_end_command_queue));
|
||||
#endif
|
||||
|
||||
_compiled=true;
|
||||
}
|
||||
|
||||
template class BaseThree<PRECISION,ACC_PRECISION>;
|
||||
|
||||
|
|
@ -0,0 +1,221 @@
|
|||
/***************************************************************************
|
||||
base_three.h
|
||||
-------------------
|
||||
W. Michael Brown (ORNL)
|
||||
|
||||
Base class for 3-body potentials
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin : Tue April 2, 2013
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifndef LAL_BASE_ATOMIC_H
|
||||
#define LAL_BASE_ATOMIC_H
|
||||
|
||||
#include "lal_device.h"
|
||||
#include "lal_balance.h"
|
||||
#include "mpi.h"
|
||||
|
||||
#if defined(USE_OPENCL)
|
||||
#include "geryon/ocl_texture.h"
|
||||
#elif defined(USE_CUDART)
|
||||
#include "geryon/nvc_texture.h"
|
||||
#else
|
||||
#include "geryon/nvd_texture.h"
|
||||
#endif
|
||||
|
||||
namespace LAMMPS_AL {
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
class BaseThree {
|
||||
public:
|
||||
BaseThree();
|
||||
virtual ~BaseThree();
|
||||
|
||||
/// Clear any previous data and set up for a new LAMMPS run
|
||||
/** \param max_nbors initial number of rows in the neighbor matrix
|
||||
* \param cell_size cutoff + skin
|
||||
* \param gpu_split fraction of particles handled by device
|
||||
* \param k_two name for the kernel for 2-body force calculation
|
||||
* \param k_three name for the kernel for 3-body force calculation
|
||||
*
|
||||
* Returns:
|
||||
* - 0 if successfull
|
||||
* - -1 if fix gpu not found
|
||||
* - -3 if there is an out of memory error
|
||||
* - -4 if the GPU library was not compiled for GPU
|
||||
* - -5 Double precision is not supported on card
|
||||
* - -10 if invalid thread_per_atom setting **/
|
||||
int init_three(const int nlocal, const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *screen,
|
||||
const void *pair_program, const char *k_two,
|
||||
const char *k_three_center, const char *k_three_end);
|
||||
|
||||
/// Estimate the overhead for GPU context changes and CPU driver
|
||||
void estimate_gpu_overhead();
|
||||
|
||||
/// Check if there is enough storage for atom arrays and realloc if not
|
||||
/** \param success set to false if insufficient memory **/
|
||||
inline void resize_atom(const int inum, const int nall, bool &success) {
|
||||
if (atom->resize(nall, success))
|
||||
pos_tex.bind_float(atom->x,4);
|
||||
ans->resize(inum,success);
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->resize(inum,success);
|
||||
#endif
|
||||
}
|
||||
|
||||
/// Check if there is enough storage for neighbors and realloc if not
|
||||
/** \param nlocal number of particles whose nbors must be stored on device
|
||||
* \param host_inum number of particles whose nbors need to copied to host
|
||||
* \param current maximum number of neighbors
|
||||
* \note olist_size=total number of local particles **/
|
||||
inline void resize_local(const int inum, const int max_nbors, bool &success) {
|
||||
nbor->resize(inum,max_nbors,success);
|
||||
}
|
||||
|
||||
/// Check if there is enough storage for neighbors and realloc if not
|
||||
/** \param nlocal number of particles whose nbors must be stored on device
|
||||
* \param host_inum number of particles whose nbors need to copied to host
|
||||
* \param current maximum number of neighbors
|
||||
* \note host_inum is 0 if the host is performing neighboring
|
||||
* \note nlocal+host_inum=total number local particles
|
||||
* \note olist_size=0 **/
|
||||
inline void resize_local(const int inum, const int host_inum,
|
||||
const int max_nbors, bool &success) {
|
||||
nbor->resize(inum,host_inum,max_nbors,success);
|
||||
}
|
||||
|
||||
/// Clear all host and device data
|
||||
/** \note This is called at the beginning of the init() routine **/
|
||||
void clear_atomic();
|
||||
|
||||
/// Returns memory usage on device per atom
|
||||
int bytes_per_atom_atomic(const int max_nbors) const;
|
||||
|
||||
/// Total host memory used by library for pair style
|
||||
double host_memory_usage_atomic() const;
|
||||
|
||||
/// Accumulate timers
|
||||
inline void acc_timers() {
|
||||
if (device->time_device()) {
|
||||
nbor->acc_timers();
|
||||
time_pair.add_to_total();
|
||||
atom->acc_timers();
|
||||
ans->acc_timers();
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->acc_timers();
|
||||
#endif
|
||||
}
|
||||
}
|
||||
|
||||
/// Zero timers
|
||||
inline void zero_timers() {
|
||||
time_pair.zero();
|
||||
atom->zero_timers();
|
||||
ans->zero_timers();
|
||||
#ifdef THREE_CONCURRENT
|
||||
ans2->zero_timers();
|
||||
#endif
|
||||
}
|
||||
|
||||
/// Copy neighbor list from host
|
||||
int * reset_nbors(const int nall, const int inum, const int nlist, int *ilist,
|
||||
int *numj, int **firstneigh, bool &success);
|
||||
|
||||
/// Build neighbor list on device
|
||||
void build_nbor_list(const int inum, const int host_inum,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||
int **special, bool &success);
|
||||
|
||||
/// Pair loop with host neighboring
|
||||
void compute(const int f_ago, const int inum_full, const int nall,
|
||||
const int nlist, double **host_x, int *host_type,
|
||||
int *ilist, int *numj, int **firstneigh, const bool eflag,
|
||||
const bool vflag, const bool eatom, const bool vatom,
|
||||
int &host_start, const double cpu_time, bool &success);
|
||||
|
||||
/// Pair loop with device neighboring
|
||||
int * compute(const int ago, const int inum_full, const int nall,
|
||||
double **host_x, int *host_type, double *sublo,
|
||||
double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
const double cpu_time, bool &success);
|
||||
|
||||
/// Pair loop with device neighboring
|
||||
int ** compute(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type, double *sublo,
|
||||
double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
int **ilist, int **numj, const double cpu_time, bool &success);
|
||||
|
||||
// -------------------------- DEVICE DATA -------------------------
|
||||
|
||||
/// Device Properties and Atom and Neighbor storage
|
||||
Device<numtyp,acctyp> *device;
|
||||
|
||||
/// Geryon device
|
||||
UCL_Device *ucl_device;
|
||||
|
||||
/// Device Timers
|
||||
UCL_Timer time_pair;
|
||||
|
||||
/// Host device load balancer
|
||||
Balance<numtyp,acctyp> hd_balancer;
|
||||
|
||||
/// LAMMPS pointer for screen output
|
||||
FILE *screen;
|
||||
|
||||
// --------------------------- ATOM DATA --------------------------
|
||||
|
||||
/// Atom Data
|
||||
Atom<numtyp,acctyp> *atom;
|
||||
|
||||
// ------------------------ FORCE/ENERGY DATA -----------------------
|
||||
|
||||
Answer<numtyp,acctyp> *ans;
|
||||
#ifdef THREE_CONCURRENT
|
||||
Answer<numtyp,acctyp> *ans2;
|
||||
#endif
|
||||
|
||||
// --------------------------- NBOR DATA ----------------------------
|
||||
|
||||
/// Neighbor data
|
||||
Neighbor *nbor;
|
||||
|
||||
// ------------------------- DEVICE KERNELS -------------------------
|
||||
UCL_Program *pair_program;
|
||||
UCL_Kernel k_pair, k_three_center, k_three_end, k_three_end_vatom;
|
||||
inline int block_pair() { return _block_pair; }
|
||||
inline int block_size() { return _block_size; }
|
||||
|
||||
// --------------------------- TEXTURES -----------------------------
|
||||
UCL_Texture pos_tex;
|
||||
|
||||
protected:
|
||||
bool _compiled;
|
||||
int _block_pair, _block_size, _threads_per_atom, _end_command_queue;
|
||||
double _max_bytes, _max_an_bytes;
|
||||
double _gpu_overhead, _driver_overhead;
|
||||
UCL_D_Vec<int> *_nbor_data;
|
||||
|
||||
void compile_kernels(UCL_Device &dev, const void *pair_string,
|
||||
const char *k_two, const char *k_three_center,
|
||||
const char *k_three_end);
|
||||
|
||||
virtual void loop(const bool _eflag, const bool _vflag,
|
||||
const int evatom) = 0;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
||||
|
|
@ -0,0 +1,152 @@
|
|||
/***************************************************************************
|
||||
beck.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the beck pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifdef USE_OPENCL
|
||||
#include "beck_cl.h"
|
||||
#elif defined(USE_CUDART)
|
||||
const char *beck=0;
|
||||
#else
|
||||
#include "beck_cubin.h"
|
||||
#endif
|
||||
|
||||
#include "lal_beck.h"
|
||||
#include <cassert>
|
||||
using namespace LAMMPS_AL;
|
||||
#define BeckT Beck<numtyp, acctyp>
|
||||
|
||||
extern Device<PRECISION,ACC_PRECISION> device;
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
BeckT::Beck() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
BeckT::~Beck() {
|
||||
clear();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int BeckT::bytes_per_atom(const int max_nbors) const {
|
||||
return this->bytes_per_atom_atomic(max_nbors);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int BeckT::init(const int ntypes,
|
||||
double **host_cutsq, double **host_aa,
|
||||
double **host_alpha, double **host_beta,
|
||||
double **host_AA, double **host_BB,
|
||||
double *host_special_lj, const int nlocal,
|
||||
const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *_screen) {
|
||||
int success;
|
||||
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
|
||||
_screen,beck,"k_beck");
|
||||
if (success!=0)
|
||||
return success;
|
||||
|
||||
// If atom type constants fit in shared memory use fast kernel
|
||||
int lj_types=ntypes;
|
||||
shared_types=false;
|
||||
int max_shared_types=this->device->max_shared_types();
|
||||
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
|
||||
lj_types=max_shared_types;
|
||||
shared_types=true;
|
||||
}
|
||||
_lj_types=lj_types;
|
||||
|
||||
// Allocate a host write buffer for data initialization
|
||||
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
|
||||
UCL_WRITE_ONLY);
|
||||
|
||||
for (int i=0; i<lj_types*lj_types; i++)
|
||||
host_write[i]=0.0;
|
||||
|
||||
beck1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,beck1,host_write,host_aa,host_alpha,
|
||||
host_beta);
|
||||
|
||||
beck2.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,beck2,host_write,host_AA,host_BB,
|
||||
host_cutsq);
|
||||
|
||||
UCL_H_Vec<double> dview;
|
||||
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
|
||||
dview.view(host_special_lj,4,*(this->ucl_device));
|
||||
ucl_copy(sp_lj,dview,false);
|
||||
|
||||
_allocated=true;
|
||||
this->_max_bytes=beck1.row_bytes()+beck2.row_bytes()+sp_lj.row_bytes();
|
||||
return 0;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void BeckT::clear() {
|
||||
if (!_allocated)
|
||||
return;
|
||||
_allocated=false;
|
||||
|
||||
beck1.clear();
|
||||
beck2.clear();
|
||||
sp_lj.clear();
|
||||
this->clear_atomic();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double BeckT::host_memory_usage() const {
|
||||
return this->host_memory_usage_atomic()+sizeof(Beck<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Calculate energies, forces, and torques
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
void BeckT::loop(const bool _eflag, const bool _vflag) {
|
||||
// Compute the block size and grid size to keep all cores busy
|
||||
const int BX=this->block_size();
|
||||
int eflag, vflag;
|
||||
if (_eflag)
|
||||
eflag=1;
|
||||
else
|
||||
eflag=0;
|
||||
|
||||
if (_vflag)
|
||||
vflag=1;
|
||||
else
|
||||
vflag=0;
|
||||
|
||||
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
||||
(BX/this->_threads_per_atom)));
|
||||
|
||||
int ainum=this->ans->inum();
|
||||
int nbor_pitch=this->nbor->nbor_pitch();
|
||||
this->time_pair.start();
|
||||
if (shared_types) {
|
||||
this->k_pair_fast.set_size(GX,BX);
|
||||
this->k_pair_fast.run(&this->atom->x, &beck1, &beck2, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag, &vflag,
|
||||
&ainum, &nbor_pitch, &this->_threads_per_atom);
|
||||
} else {
|
||||
this->k_pair.set_size(GX,BX);
|
||||
this->k_pair.run(&this->atom->x, &beck1, &beck2, &_lj_types, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag, &vflag,
|
||||
&ainum, &nbor_pitch, &this->_threads_per_atom);
|
||||
}
|
||||
this->time_pair.stop();
|
||||
}
|
||||
|
||||
template class Beck<PRECISION,ACC_PRECISION>;
|
||||
|
|
@ -0,0 +1,80 @@
|
|||
/***************************************************************************
|
||||
beck.h
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the beck pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifndef LAL_BECK_H
|
||||
#define LAL_BECK_H
|
||||
|
||||
#include "lal_base_atomic.h"
|
||||
|
||||
namespace LAMMPS_AL {
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
class Beck : public BaseAtomic<numtyp, acctyp> {
|
||||
public:
|
||||
Beck();
|
||||
~Beck();
|
||||
|
||||
/// Clear any previous data and set up for a new LAMMPS run
|
||||
/** \param max_nbors initial number of rows in the neighbor matrix
|
||||
* \param cell_size cutoff + skin
|
||||
* \param gpu_split fraction of particles handled by device
|
||||
*
|
||||
* Returns:
|
||||
* - 0 if successfull
|
||||
* - -1 if fix gpu not found
|
||||
* - -3 if there is an out of memory error
|
||||
* - -4 if the GPU library was not compiled for GPU
|
||||
* - -5 Double precision is not supported on card **/
|
||||
int init(const int ntypes, double **host_cutsq,
|
||||
double **host_aa, double **host_alpha,
|
||||
double **host_beta, double **host_AA,
|
||||
double **host_BB, double *host_special_lj,
|
||||
const int nlocal, const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *screen);
|
||||
|
||||
/// Clear all host and device data
|
||||
/** \note This is called at the beginning of the init() routine **/
|
||||
void clear();
|
||||
|
||||
/// Returns memory usage on device per atom
|
||||
int bytes_per_atom(const int max_nbors) const;
|
||||
|
||||
/// Total host memory used by library for pair style
|
||||
double host_memory_usage() const;
|
||||
|
||||
// --------------------------- TYPE DATA --------------------------
|
||||
|
||||
/// beck1.x = aa, beck1.y = alpha, beck1.z = beta
|
||||
UCL_D_Vec<numtyp4> beck1;
|
||||
/// beck2.x = AA, beck2.y = BB, beck2.z = cutsq
|
||||
UCL_D_Vec<numtyp4> beck2;
|
||||
/// Special LJ values
|
||||
UCL_D_Vec<numtyp> sp_lj;
|
||||
|
||||
/// If atom type constants fit in shared memory, use fast kernels
|
||||
bool shared_types;
|
||||
|
||||
/// Number of atom types
|
||||
int _lj_types;
|
||||
|
||||
private:
|
||||
bool _allocated;
|
||||
void loop(const bool _eflag, const bool _vflag);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -0,0 +1,120 @@
|
|||
/***************************************************************************
|
||||
beck_ext.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Functions for LAMMPS access to beck acceleration routines.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#include <iostream>
|
||||
#include <cassert>
|
||||
#include <math.h>
|
||||
|
||||
#include "lal_beck.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace LAMMPS_AL;
|
||||
|
||||
static Beck<PRECISION,ACC_PRECISION> BLMF;
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Allocate memory on host and device and copy constants to device
|
||||
// ---------------------------------------------------------------------------
|
||||
int beck_gpu_init(const int ntypes, double **cutsq, double **aa,
|
||||
double **alpha, double **beta, double **AA, double **BB,
|
||||
double *special_lj, const int inum, const int nall,
|
||||
const int max_nbors, const int maxspecial,
|
||||
const double cell_size, int &gpu_mode, FILE *screen) {
|
||||
BLMF.clear();
|
||||
gpu_mode=BLMF.device->gpu_mode();
|
||||
double gpu_split=BLMF.device->particle_split();
|
||||
int first_gpu=BLMF.device->first_device();
|
||||
int last_gpu=BLMF.device->last_device();
|
||||
int world_me=BLMF.device->world_me();
|
||||
int gpu_rank=BLMF.device->gpu_rank();
|
||||
int procs_per_gpu=BLMF.device->procs_per_gpu();
|
||||
|
||||
BLMF.device->init_message(screen,"beck",first_gpu,last_gpu);
|
||||
|
||||
bool message=false;
|
||||
if (BLMF.device->replica_me()==0 && screen)
|
||||
message=true;
|
||||
|
||||
if (message) {
|
||||
fprintf(screen,"Initializing GPU and compiling on process 0...");
|
||||
fflush(screen);
|
||||
}
|
||||
|
||||
int init_ok=0;
|
||||
if (world_me==0)
|
||||
init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta,
|
||||
AA, BB, special_lj, inum, nall, 300,
|
||||
maxspecial, cell_size, gpu_split, screen);
|
||||
|
||||
BLMF.device->world_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
|
||||
for (int i=0; i<procs_per_gpu; i++) {
|
||||
if (message) {
|
||||
if (last_gpu-first_gpu==0)
|
||||
fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
|
||||
else
|
||||
fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
|
||||
last_gpu,i);
|
||||
fflush(screen);
|
||||
}
|
||||
if (gpu_rank==i && world_me!=0)
|
||||
init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta, AA, BB,
|
||||
special_lj, inum, nall, 300, maxspecial,
|
||||
cell_size, gpu_split, screen);
|
||||
|
||||
BLMF.device->gpu_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
}
|
||||
if (message)
|
||||
fprintf(screen,"\n");
|
||||
|
||||
if (init_ok==0)
|
||||
BLMF.estimate_gpu_overhead();
|
||||
return init_ok;
|
||||
}
|
||||
|
||||
void beck_gpu_clear() {
|
||||
BLMF.clear();
|
||||
}
|
||||
|
||||
int ** beck_gpu_compute_n(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
int **ilist, int **jnum, const double cpu_time,
|
||||
bool &success) {
|
||||
return BLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
|
||||
subhi, tag, nspecial, special, eflag, vflag, eatom,
|
||||
vatom, host_start, ilist, jnum, cpu_time, success);
|
||||
}
|
||||
|
||||
void beck_gpu_compute(const int ago, const int inum_full, const int nall,
|
||||
double **host_x, int *host_type, int *ilist, int *numj,
|
||||
int **firstneigh, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
const double cpu_time, bool &success) {
|
||||
BLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
|
||||
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
|
||||
}
|
||||
|
||||
double beck_gpu_bytes() {
|
||||
return BLMF.host_memory_usage();
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,200 @@
|
|||
/***************************************************************************
|
||||
lj_coul_msm.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the lj/cut/coul/msm pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#if defined(USE_OPENCL)
|
||||
#include "lj_coul_msm_cl.h"
|
||||
#elif defined(USE_CUDART)
|
||||
const char *lj_coul_msm=0;
|
||||
#else
|
||||
#include "lj_coul_msm_cubin.h"
|
||||
#endif
|
||||
|
||||
#include "lal_lj_coul_msm.h"
|
||||
#include <cassert>
|
||||
using namespace LAMMPS_AL;
|
||||
#define LJCoulMSMT LJCoulMSM<numtyp, acctyp>
|
||||
|
||||
extern Device<PRECISION,ACC_PRECISION> device;
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
LJCoulMSMT::LJCoulMSM() : BaseCharge<numtyp,acctyp>(),
|
||||
_allocated(false) {
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
LJCoulMSMT::~LJCoulMSM() {
|
||||
clear();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int LJCoulMSMT::bytes_per_atom(const int max_nbors) const {
|
||||
return this->bytes_per_atom_atomic(max_nbors);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int LJCoulMSMT::init(const int ntypes,
|
||||
double **host_cutsq, double **host_lj1,
|
||||
double **host_lj2, double **host_lj3,
|
||||
double **host_lj4, double **host_gcons,
|
||||
double **host_dgcons, double **host_offset,
|
||||
double *host_special_lj, const int nlocal,
|
||||
const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *_screen,
|
||||
double **host_cut_ljsq, const double host_cut_coulsq,
|
||||
double *host_special_coul, const int order,
|
||||
const double qqrd2e) {
|
||||
int success;
|
||||
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
|
||||
_screen,lj_coul_msm,"k_lj_coul_msm");
|
||||
if (success!=0)
|
||||
return success;
|
||||
|
||||
// If atom type constants fit in shared memory use fast kernel
|
||||
int lj_types=ntypes;
|
||||
shared_types=false;
|
||||
int max_shared_types=this->device->max_shared_types();
|
||||
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
|
||||
lj_types=max_shared_types;
|
||||
shared_types=true;
|
||||
}
|
||||
_lj_types=lj_types;
|
||||
|
||||
// Allocate a host write buffer for data initialization
|
||||
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
|
||||
UCL_WRITE_ONLY);
|
||||
|
||||
for (int i=0; i<lj_types*lj_types; i++)
|
||||
host_write[i]=0.0;
|
||||
|
||||
lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
|
||||
host_cutsq, host_cut_ljsq);
|
||||
|
||||
lj3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,lj3,host_write,host_lj3,host_lj4,
|
||||
host_offset);
|
||||
|
||||
// pack gcons and dgcons
|
||||
int nrows, ncols;
|
||||
nrows = 7;
|
||||
ncols = 7;
|
||||
UCL_H_Vec<numtyp> dview_gcons(nrows*ncols,*(this->ucl_device),
|
||||
UCL_WRITE_ONLY);
|
||||
|
||||
for (int ix=0; ix<nrows; ix++)
|
||||
for (int iy=0; iy<ncols; iy++)
|
||||
dview_gcons[ix*ncols+iy]=host_gcons[ix][iy];
|
||||
|
||||
gcons.alloc(nrows*ncols,*(this->ucl_device),UCL_READ_ONLY);
|
||||
ucl_copy(gcons,dview_gcons,false);
|
||||
gcons_tex.get_texture(*(this->pair_program),"gcons_tex");
|
||||
gcons_tex.bind_float(gcons,1);
|
||||
|
||||
nrows = 7;
|
||||
ncols = 6;
|
||||
UCL_H_Vec<numtyp> dview_dgcons(nrows*ncols,*(this->ucl_device),
|
||||
UCL_WRITE_ONLY);
|
||||
|
||||
for (int ix=0; ix<nrows; ix++)
|
||||
for (int iy=0; iy<ncols; iy++)
|
||||
dview_dgcons[ix*ncols+iy]=host_dgcons[ix][iy];
|
||||
|
||||
dgcons.alloc(nrows*ncols,*(this->ucl_device),UCL_READ_ONLY);
|
||||
ucl_copy(dgcons,dview_dgcons,false);
|
||||
dgcons_tex.get_texture(*(this->pair_program),"dgcons_tex");
|
||||
dgcons_tex.bind_float(dgcons,1);
|
||||
|
||||
sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
|
||||
for (int i=0; i<4; i++) {
|
||||
host_write[i]=host_special_lj[i];
|
||||
host_write[i+4]=host_special_coul[i];
|
||||
}
|
||||
ucl_copy(sp_lj,host_write,8,false);
|
||||
|
||||
_cut_coulsq=host_cut_coulsq;
|
||||
_qqrd2e=qqrd2e;
|
||||
_order=order;
|
||||
|
||||
_allocated=true;
|
||||
this->_max_bytes=lj1.row_bytes()+lj3.row_bytes()+
|
||||
gcons.row_bytes()+dgcons.row_bytes()+sp_lj.row_bytes();
|
||||
return 0;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void LJCoulMSMT::clear() {
|
||||
if (!_allocated)
|
||||
return;
|
||||
_allocated=false;
|
||||
|
||||
lj1.clear();
|
||||
lj3.clear();
|
||||
gcons.clear();
|
||||
dgcons.clear();
|
||||
sp_lj.clear();
|
||||
this->clear_atomic();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double LJCoulMSMT::host_memory_usage() const {
|
||||
return this->host_memory_usage_atomic()+sizeof(LJCoulMSM<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Calculate energies, forces, and torques
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
|
||||
// Compute the block size and grid size to keep all cores busy
|
||||
const int BX=this->block_size();
|
||||
int eflag, vflag;
|
||||
if (_eflag)
|
||||
eflag=1;
|
||||
else
|
||||
eflag=0;
|
||||
|
||||
if (_vflag)
|
||||
vflag=1;
|
||||
else
|
||||
vflag=0;
|
||||
|
||||
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
||||
(BX/this->_threads_per_atom)));
|
||||
|
||||
int ainum=this->ans->inum();
|
||||
int nbor_pitch=this->nbor->nbor_pitch();
|
||||
this->time_pair.start();
|
||||
if (shared_types) {
|
||||
this->k_pair_fast.set_size(GX,BX);
|
||||
this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag,
|
||||
&vflag, &ainum, &nbor_pitch, &this->atom->q,
|
||||
&_cut_coulsq, &_qqrd2e, &_order,
|
||||
&this->_threads_per_atom);
|
||||
} else {
|
||||
this->k_pair.set_size(GX,BX);
|
||||
this->k_pair.run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons,
|
||||
&_lj_types, &sp_lj, &this->nbor->dev_nbor,
|
||||
&this->_nbor_data->begin(), &this->ans->force,
|
||||
&this->ans->engv, &eflag, &vflag, &ainum,
|
||||
&nbor_pitch, &this->atom->q, &_cut_coulsq,
|
||||
&_qqrd2e, &_order, &this->_threads_per_atom);
|
||||
}
|
||||
this->time_pair.stop();
|
||||
}
|
||||
|
||||
template class LJCoulMSM<PRECISION,ACC_PRECISION>;
|
||||
|
|
@ -0,0 +1,88 @@
|
|||
/***************************************************************************
|
||||
lj_coul_msm.h
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the lj/cut/coul/msm pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifndef LAL_LJ_COUL_MSM_H
|
||||
#define LAL_LJ_COUL_MSM_H
|
||||
|
||||
#include "lal_base_charge.h"
|
||||
|
||||
namespace LAMMPS_AL {
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
class LJCoulMSM : public BaseCharge<numtyp, acctyp> {
|
||||
public:
|
||||
LJCoulMSM();
|
||||
~LJCoulMSM();
|
||||
|
||||
/// Clear any previous data and set up for a new LAMMPS run
|
||||
/** \param max_nbors initial number of rows in the neighbor matrix
|
||||
* \param cell_size cutoff + skin
|
||||
* \param gpu_split fraction of particles handled by device
|
||||
*
|
||||
* Returns:
|
||||
* - 0 if successfull
|
||||
* - -1 if fix gpu not found
|
||||
* - -3 if there is an out of memory error
|
||||
* - -4 if the GPU library was not compiled for GPU
|
||||
* - -5 Double precision is not supported on card **/
|
||||
int init(const int ntypes, double **host_cutsq,
|
||||
double **host_lj1, double **host_lj2, double **host_lj3,
|
||||
double **host_lj4, double **host_gcons, double **host_dgcons,
|
||||
double **host_offset, double *host_special_lj,
|
||||
const int nlocal, const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *screen, double **host_cut_ljsq,
|
||||
const double host_cut_coulsq, double *host_special_coul,
|
||||
const int order, const double qqrd2e);
|
||||
|
||||
/// Clear all host and device data
|
||||
/** \note This is called at the beginning of the init() routine **/
|
||||
void clear();
|
||||
|
||||
/// Returns memory usage on device per atom
|
||||
int bytes_per_atom(const int max_nbors) const;
|
||||
|
||||
/// Total host memory used by library for pair style
|
||||
double host_memory_usage() const;
|
||||
|
||||
// --------------------------- TYPE DATA --------------------------
|
||||
|
||||
/// lj1.x = lj1, lj1.y = lj2, lj1.z = cutsq, lj1.w = cutsq_vdw
|
||||
UCL_D_Vec<numtyp4> lj1;
|
||||
/// lj3.x = lj3, lj3.y = lj4, lj3.z = offset
|
||||
UCL_D_Vec<numtyp4> lj3;
|
||||
/// Special LJ values [0-3] and Special Coul values [4-7]
|
||||
UCL_D_Vec<numtyp> sp_lj;
|
||||
|
||||
UCL_D_Vec<numtyp> gcons, dgcons;
|
||||
UCL_Texture gcons_tex, dgcons_tex;
|
||||
|
||||
/// If atom type constants fit in shared memory, use fast kernels
|
||||
bool shared_types;
|
||||
|
||||
/// Number of atom types
|
||||
int _lj_types;
|
||||
|
||||
numtyp _cut_coulsq, _qqrd2e;
|
||||
int _order;
|
||||
|
||||
private:
|
||||
bool _allocated;
|
||||
void loop(const bool _eflag, const bool _vflag);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -0,0 +1,131 @@
|
|||
/***************************************************************************
|
||||
lj_coul_msm_ext.cpp
|
||||
-------------------
|
||||
W. Michael Brown (ORNL)
|
||||
|
||||
Functions for LAMMPS access to lj/cut/coul/msm acceleration routines.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#include <iostream>
|
||||
#include <cassert>
|
||||
#include <math.h>
|
||||
|
||||
#include "lal_lj_coul_msm.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace LAMMPS_AL;
|
||||
|
||||
static LJCoulMSM<PRECISION,ACC_PRECISION> LJCMLMF;
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Allocate memory on host and device and copy constants to device
|
||||
// ---------------------------------------------------------------------------
|
||||
int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
|
||||
double **host_lj2, double **host_lj3, double **host_lj4,
|
||||
double **host_gcons, double **host_dgcons,
|
||||
double **offset, double *special_lj, const int inum,
|
||||
const int nall, const int max_nbors, const int maxspecial,
|
||||
const double cell_size, int &gpu_mode, FILE *screen,
|
||||
double **host_cut_ljsq, double host_cut_coulsq,
|
||||
double *host_special_coul, const int order, const double qqrd2e) {
|
||||
LJCMLMF.clear();
|
||||
gpu_mode=LJCMLMF.device->gpu_mode();
|
||||
double gpu_split=LJCMLMF.device->particle_split();
|
||||
int first_gpu=LJCMLMF.device->first_device();
|
||||
int last_gpu=LJCMLMF.device->last_device();
|
||||
int world_me=LJCMLMF.device->world_me();
|
||||
int gpu_rank=LJCMLMF.device->gpu_rank();
|
||||
int procs_per_gpu=LJCMLMF.device->procs_per_gpu();
|
||||
|
||||
LJCMLMF.device->init_message(screen,"lj/cut/coul/msm",first_gpu,last_gpu);
|
||||
|
||||
bool message=false;
|
||||
if (LJCMLMF.device->replica_me()==0 && screen)
|
||||
message=true;
|
||||
|
||||
if (message) {
|
||||
fprintf(screen,"Initializing GPU and compiling on process 0...");
|
||||
fflush(screen);
|
||||
}
|
||||
|
||||
int init_ok=0;
|
||||
if (world_me==0)
|
||||
init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
|
||||
host_gcons, host_dgcons, offset,
|
||||
special_lj, inum, nall, 300, maxspecial,
|
||||
cell_size, gpu_split, screen, host_cut_ljsq,
|
||||
host_cut_coulsq, host_special_coul, order, qqrd2e);
|
||||
|
||||
LJCMLMF.device->world_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
|
||||
for (int i=0; i<procs_per_gpu; i++) {
|
||||
if (message) {
|
||||
if (last_gpu-first_gpu==0)
|
||||
fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
|
||||
else
|
||||
fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
|
||||
last_gpu,i);
|
||||
fflush(screen);
|
||||
}
|
||||
if (gpu_rank==i && world_me!=0)
|
||||
init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
|
||||
host_gcons, host_dgcons, offset,
|
||||
special_lj, inum, nall, 300, maxspecial,
|
||||
cell_size, gpu_split, screen, host_cut_ljsq,
|
||||
host_cut_coulsq, host_special_coul, order, qqrd2e);
|
||||
|
||||
LJCMLMF.device->gpu_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
}
|
||||
if (message)
|
||||
fprintf(screen,"\n");
|
||||
|
||||
if (init_ok==0)
|
||||
LJCMLMF.estimate_gpu_overhead();
|
||||
return init_ok;
|
||||
}
|
||||
|
||||
void ljcm_gpu_clear() {
|
||||
LJCMLMF.clear();
|
||||
}
|
||||
|
||||
int** ljcm_gpu_compute_n(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
int **ilist, int **jnum, const double cpu_time,
|
||||
bool &success, double *host_q, double *boxlo,
|
||||
double *prd) {
|
||||
return LJCMLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
|
||||
subhi, tag, nspecial, special, eflag, vflag, eatom,
|
||||
vatom, host_start, ilist, jnum, cpu_time, success,
|
||||
host_q, boxlo, prd);
|
||||
}
|
||||
|
||||
void ljcm_gpu_compute(const int ago, const int inum_full, const int nall,
|
||||
double **host_x, int *host_type, int *ilist, int *numj,
|
||||
int **firstneigh, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
const double cpu_time, bool &success, double *host_q,
|
||||
const int nlocal, double *boxlo, double *prd) {
|
||||
LJCMLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
|
||||
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success,
|
||||
host_q,nlocal,boxlo,prd);
|
||||
}
|
||||
|
||||
double ljcm_gpu_bytes() {
|
||||
return LJCMLMF.host_memory_usage();
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,152 @@
|
|||
/***************************************************************************
|
||||
mie.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the mie pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifdef USE_OPENCL
|
||||
#include "mie_cl.h"
|
||||
#elif defined(USE_CUDART)
|
||||
const char *mie=0;
|
||||
#else
|
||||
#include "mie_cubin.h"
|
||||
#endif
|
||||
|
||||
#include "lal_mie.h"
|
||||
#include <cassert>
|
||||
using namespace LAMMPS_AL;
|
||||
#define MieT Mie<numtyp, acctyp>
|
||||
|
||||
extern Device<PRECISION,ACC_PRECISION> device;
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
MieT::Mie() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
MieT::~Mie() {
|
||||
clear();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int MieT::bytes_per_atom(const int max_nbors) const {
|
||||
return this->bytes_per_atom_atomic(max_nbors);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int MieT::init(const int ntypes, double **host_cutsq,
|
||||
double **host_mie1, double **host_mie2,
|
||||
double **host_mie3, double **host_mie4,
|
||||
double **host_gamA, double **host_gamR,
|
||||
double **host_offset, double *host_special_lj,
|
||||
const int nlocal, const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *_screen) {
|
||||
int success;
|
||||
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
|
||||
_screen,mie,"k_mie");
|
||||
if (success!=0)
|
||||
return success;
|
||||
|
||||
// If atom type constants fit in shared memory use fast kernel
|
||||
int lj_types=ntypes;
|
||||
shared_types=false;
|
||||
int max_shared_types=this->device->max_shared_types();
|
||||
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
|
||||
lj_types=max_shared_types;
|
||||
shared_types=true;
|
||||
}
|
||||
_lj_types=lj_types;
|
||||
|
||||
// Allocate a host write buffer for data initialization
|
||||
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
|
||||
UCL_WRITE_ONLY);
|
||||
|
||||
for (int i=0; i<lj_types*lj_types; i++)
|
||||
host_write[i]=0.0;
|
||||
|
||||
mie1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,mie1,host_write,host_mie1,host_mie2,
|
||||
host_gamA,host_gamR);
|
||||
|
||||
mie3.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,mie3,host_write,host_mie3,host_mie4,
|
||||
host_offset,host_cutsq);
|
||||
|
||||
UCL_H_Vec<double> dview;
|
||||
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
|
||||
dview.view(host_special_lj,4,*(this->ucl_device));
|
||||
ucl_copy(sp_lj,dview,false);
|
||||
|
||||
_allocated=true;
|
||||
this->_max_bytes=mie1.row_bytes()+mie3.row_bytes()+sp_lj.row_bytes();
|
||||
return 0;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void MieT::clear() {
|
||||
if (!_allocated)
|
||||
return;
|
||||
_allocated=false;
|
||||
|
||||
mie1.clear();
|
||||
mie3.clear();
|
||||
sp_lj.clear();
|
||||
this->clear_atomic();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double MieT::host_memory_usage() const {
|
||||
return this->host_memory_usage_atomic()+sizeof(Mie<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Calculate energies, forces, and torques
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
void MieT::loop(const bool _eflag, const bool _vflag) {
|
||||
// Compute the block size and grid size to keep all cores busy
|
||||
const int BX=this->block_size();
|
||||
int eflag, vflag;
|
||||
if (_eflag)
|
||||
eflag=1;
|
||||
else
|
||||
eflag=0;
|
||||
|
||||
if (_vflag)
|
||||
vflag=1;
|
||||
else
|
||||
vflag=0;
|
||||
|
||||
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
||||
(BX/this->_threads_per_atom)));
|
||||
|
||||
int ainum=this->ans->inum();
|
||||
int nbor_pitch=this->nbor->nbor_pitch();
|
||||
this->time_pair.start();
|
||||
if (shared_types) {
|
||||
this->k_pair_fast.set_size(GX,BX);
|
||||
this->k_pair_fast.run(&this->atom->x, &mie1, &mie3, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag, &vflag,
|
||||
&ainum, &nbor_pitch, &this->_threads_per_atom);
|
||||
} else {
|
||||
this->k_pair.set_size(GX,BX);
|
||||
this->k_pair.run(&this->atom->x, &mie1, &mie3, &_lj_types, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag, &vflag,
|
||||
&ainum, &nbor_pitch, &this->_threads_per_atom);
|
||||
}
|
||||
this->time_pair.stop();
|
||||
}
|
||||
|
||||
template class Mie<PRECISION,ACC_PRECISION>;
|
||||
|
|
@ -0,0 +1,80 @@
|
|||
/***************************************************************************
|
||||
mie.h
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the mie/cut pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifndef LAL_MIE_H
|
||||
#define LAL_MIE_H
|
||||
|
||||
#include "lal_base_atomic.h"
|
||||
|
||||
namespace LAMMPS_AL {
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
class Mie : public BaseAtomic<numtyp, acctyp> {
|
||||
public:
|
||||
Mie();
|
||||
~Mie();
|
||||
|
||||
/// Clear any previous data and set up for a new LAMMPS run
|
||||
/** \param max_nbors initial number of rows in the neighbor matrix
|
||||
* \param cell_size cutoff + skin
|
||||
* \param gpu_split fraction of particles handled by device
|
||||
*
|
||||
* Returns:
|
||||
* - 0 if successfull
|
||||
* - -1 if fix gpu not found
|
||||
* - -3 if there is an out of memory error
|
||||
* - -4 if the GPU library was not compiled for GPU
|
||||
* - -5 Double precision is not supported on card **/
|
||||
int init(const int ntypes, double **host_cutsq,
|
||||
double **host_mie1, double **host_mie2, double **host_mie3,
|
||||
double **host_mie4, double **host_gamA, double **host_gamR,
|
||||
double **host_offset, double *host_special_lj,
|
||||
const int nlocal, const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *screen);
|
||||
|
||||
/// Clear all host and device data
|
||||
/** \note This is called at the beginning of the init() routine **/
|
||||
void clear();
|
||||
|
||||
/// Returns memory usage on device per atom
|
||||
int bytes_per_atom(const int max_nbors) const;
|
||||
|
||||
/// Total host memory used by library for pair style
|
||||
double host_memory_usage() const;
|
||||
|
||||
// --------------------------- TYPE DATA --------------------------
|
||||
|
||||
/// mie1.x = mie1, mie1.y = mie2, mie1.z = gamA, mie1.w = gamR
|
||||
UCL_D_Vec<numtyp4> mie1;
|
||||
/// mie3.x = mie3, mie3.y = mie4, mie3.z = offset, mie3.w = cutsq
|
||||
UCL_D_Vec<numtyp4> mie3;
|
||||
/// Special Mie values
|
||||
UCL_D_Vec<numtyp> sp_lj;
|
||||
|
||||
/// If atom type constants fit in shared memory, use fast kernels
|
||||
bool shared_types;
|
||||
|
||||
/// Number of atom types
|
||||
int _lj_types;
|
||||
|
||||
private:
|
||||
bool _allocated;
|
||||
void loop(const bool _eflag, const bool _vflag);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -0,0 +1,124 @@
|
|||
/***************************************************************************
|
||||
mie_ext.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Functions for LAMMPS access to mie acceleration routines.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#include <iostream>
|
||||
#include <cassert>
|
||||
#include <math.h>
|
||||
|
||||
#include "lal_mie.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace LAMMPS_AL;
|
||||
|
||||
static Mie<PRECISION,ACC_PRECISION> MLMF;
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Allocate memory on host and device and copy constants to device
|
||||
// ---------------------------------------------------------------------------
|
||||
int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
|
||||
double **host_mie2, double **host_mie3, double **host_mie4,
|
||||
double **host_gamA, double **host_gamR,
|
||||
double **offset, double *special_lj,
|
||||
const int inum, const int nall, const int max_nbors,
|
||||
const int maxspecial,
|
||||
const double cell_size, int &gpu_mode, FILE *screen) {
|
||||
MLMF.clear();
|
||||
gpu_mode=MLMF.device->gpu_mode();
|
||||
double gpu_split=MLMF.device->particle_split();
|
||||
int first_gpu=MLMF.device->first_device();
|
||||
int last_gpu=MLMF.device->last_device();
|
||||
int world_me=MLMF.device->world_me();
|
||||
int gpu_rank=MLMF.device->gpu_rank();
|
||||
int procs_per_gpu=MLMF.device->procs_per_gpu();
|
||||
|
||||
MLMF.device->init_message(screen,"mie",first_gpu,last_gpu);
|
||||
|
||||
bool message=false;
|
||||
if (MLMF.device->replica_me()==0 && screen)
|
||||
message=true;
|
||||
|
||||
if (message) {
|
||||
fprintf(screen,"Initializing GPU and compiling on process 0...");
|
||||
fflush(screen);
|
||||
}
|
||||
|
||||
int init_ok=0;
|
||||
if (world_me==0)
|
||||
init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2,
|
||||
host_mie3, host_mie4, host_gamA, host_gamR,
|
||||
offset, special_lj, inum, nall, 300,
|
||||
maxspecial, cell_size, gpu_split, screen);
|
||||
|
||||
MLMF.device->world_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
|
||||
for (int i=0; i<procs_per_gpu; i++) {
|
||||
if (message) {
|
||||
if (last_gpu-first_gpu==0)
|
||||
fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
|
||||
else
|
||||
fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
|
||||
last_gpu,i);
|
||||
fflush(screen);
|
||||
}
|
||||
if (gpu_rank==i && world_me!=0)
|
||||
init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2,
|
||||
host_mie3, host_mie4, host_gamA, host_gamR,
|
||||
offset, special_lj, inum, nall, 300, maxspecial,
|
||||
cell_size, gpu_split, screen);
|
||||
|
||||
MLMF.device->gpu_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
}
|
||||
if (message)
|
||||
fprintf(screen,"\n");
|
||||
|
||||
if (init_ok==0)
|
||||
MLMF.estimate_gpu_overhead();
|
||||
return init_ok;
|
||||
}
|
||||
|
||||
void mie_gpu_clear() {
|
||||
MLMF.clear();
|
||||
}
|
||||
|
||||
int ** mie_gpu_compute_n(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
int **ilist, int **jnum, const double cpu_time,
|
||||
bool &success) {
|
||||
return MLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
|
||||
subhi, tag, nspecial, special, eflag, vflag, eatom,
|
||||
vatom, host_start, ilist, jnum, cpu_time, success);
|
||||
}
|
||||
|
||||
void mie_gpu_compute(const int ago, const int inum_full, const int nall,
|
||||
double **host_x, int *host_type, int *ilist, int *numj,
|
||||
int **firstneigh, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
const double cpu_time, bool &success) {
|
||||
MLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
|
||||
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
|
||||
}
|
||||
|
||||
double mie_gpu_bytes() {
|
||||
return MLMF.host_memory_usage();
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,145 @@
|
|||
/***************************************************************************
|
||||
soft.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the soft pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifdef USE_OPENCL
|
||||
#include "soft_cl.h"
|
||||
#elif defined(USE_CUDART)
|
||||
const char *soft=0;
|
||||
#else
|
||||
#include "soft_cubin.h"
|
||||
#endif
|
||||
|
||||
#include "lal_soft.h"
|
||||
#include <cassert>
|
||||
using namespace LAMMPS_AL;
|
||||
#define SoftT Soft<numtyp, acctyp>
|
||||
|
||||
extern Device<PRECISION,ACC_PRECISION> device;
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
SoftT::Soft() : BaseAtomic<numtyp,acctyp>(), _allocated(false) {
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
SoftT::~Soft() {
|
||||
clear();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int SoftT::bytes_per_atom(const int max_nbors) const {
|
||||
return this->bytes_per_atom_atomic(max_nbors);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int SoftT::init(const int ntypes, double **host_cutsq,
|
||||
double **host_prefactor, double **host_cut,
|
||||
double *host_special_lj, const int nlocal,
|
||||
const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *_screen) {
|
||||
int success;
|
||||
success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
|
||||
_screen,soft,"k_soft");
|
||||
if (success!=0)
|
||||
return success;
|
||||
|
||||
// If atom type constants fit in shared memory use fast kernel
|
||||
int lj_types=ntypes;
|
||||
shared_types=false;
|
||||
int max_shared_types=this->device->max_shared_types();
|
||||
if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
|
||||
lj_types=max_shared_types;
|
||||
shared_types=true;
|
||||
}
|
||||
_lj_types=lj_types;
|
||||
|
||||
// Allocate a host write buffer for data initialization
|
||||
UCL_H_Vec<numtyp> host_write(lj_types*lj_types*32,*(this->ucl_device),
|
||||
UCL_WRITE_ONLY);
|
||||
|
||||
for (int i=0; i<lj_types*lj_types; i++)
|
||||
host_write[i]=0.0;
|
||||
|
||||
coeff.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
|
||||
this->atom->type_pack4(ntypes,lj_types,coeff,host_write,host_prefactor,
|
||||
host_cut,host_cutsq);
|
||||
|
||||
UCL_H_Vec<double> dview;
|
||||
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
|
||||
dview.view(host_special_lj,4,*(this->ucl_device));
|
||||
ucl_copy(sp_lj,dview,false);
|
||||
|
||||
_allocated=true;
|
||||
this->_max_bytes=coeff.row_bytes()+sp_lj.row_bytes();
|
||||
return 0;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void SoftT::clear() {
|
||||
if (!_allocated)
|
||||
return;
|
||||
_allocated=false;
|
||||
|
||||
coeff.clear();
|
||||
sp_lj.clear();
|
||||
this->clear_atomic();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double SoftT::host_memory_usage() const {
|
||||
return this->host_memory_usage_atomic()+sizeof(Soft<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Calculate energies, forces, and torques
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
void SoftT::loop(const bool _eflag, const bool _vflag) {
|
||||
// Compute the block size and grid size to keep all cores busy
|
||||
const int BX=this->block_size();
|
||||
int eflag, vflag;
|
||||
if (_eflag)
|
||||
eflag=1;
|
||||
else
|
||||
eflag=0;
|
||||
|
||||
if (_vflag)
|
||||
vflag=1;
|
||||
else
|
||||
vflag=0;
|
||||
|
||||
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
||||
(BX/this->_threads_per_atom)));
|
||||
|
||||
int ainum=this->ans->inum();
|
||||
int nbor_pitch=this->nbor->nbor_pitch();
|
||||
this->time_pair.start();
|
||||
if (shared_types) {
|
||||
this->k_pair_fast.set_size(GX,BX);
|
||||
this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag, &vflag,
|
||||
&ainum, &nbor_pitch, &this->_threads_per_atom);
|
||||
} else {
|
||||
this->k_pair.set_size(GX,BX);
|
||||
this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj,
|
||||
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
|
||||
&this->ans->force, &this->ans->engv, &eflag, &vflag,
|
||||
&ainum, &nbor_pitch, &this->_threads_per_atom);
|
||||
}
|
||||
this->time_pair.stop();
|
||||
}
|
||||
|
||||
template class Soft<PRECISION,ACC_PRECISION>;
|
||||
|
|
@ -0,0 +1,77 @@
|
|||
/***************************************************************************
|
||||
soft.h
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Class for acceleration of the soft pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifndef LAL_GAUSS_H
|
||||
#define LAL_GAYSS_H
|
||||
|
||||
#include "lal_base_atomic.h"
|
||||
|
||||
namespace LAMMPS_AL {
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
class Soft : public BaseAtomic<numtyp, acctyp> {
|
||||
public:
|
||||
Soft();
|
||||
~Soft();
|
||||
|
||||
/// Clear any previous data and set up for a new LAMMPS run
|
||||
/** \param max_nbors initial number of rows in the neighbor matrix
|
||||
* \param cell_size cutoff + skin
|
||||
* \param gpu_split fraction of particles handled by device
|
||||
*
|
||||
* Returns:
|
||||
* - 0 if successfull
|
||||
* - -1 if fix gpu not found
|
||||
* - -3 if there is an out of memory error
|
||||
* - -4 if the GPU library was not compiled for GPU
|
||||
* - -5 Double precision is not supported on card **/
|
||||
int init(const int ntypes, double **host_cutsq,
|
||||
double **host_prefactor, double **host_cut,
|
||||
double *host_special_lj,
|
||||
const int nlocal, const int nall, const int max_nbors,
|
||||
const int maxspecial, const double cell_size,
|
||||
const double gpu_split, FILE *screen);
|
||||
|
||||
/// Clear all host and device data
|
||||
/** \note This is called at the beginning of the init() routine **/
|
||||
void clear();
|
||||
|
||||
/// Returns memory usage on device per atom
|
||||
int bytes_per_atom(const int max_nbors) const;
|
||||
|
||||
/// Total host memory used by library for pair style
|
||||
double host_memory_usage() const;
|
||||
|
||||
// --------------------------- TYPE DATA --------------------------
|
||||
|
||||
/// coeff.x = prefactor, coeff.y = cut, coeff.z = cutsq
|
||||
UCL_D_Vec<numtyp4> coeff;
|
||||
/// Special LJ values
|
||||
UCL_D_Vec<numtyp> sp_lj;
|
||||
|
||||
/// If atom type constants fit in shared memory, use fast kßernels
|
||||
bool shared_types;
|
||||
|
||||
/// Number of atom types
|
||||
int _lj_types;
|
||||
|
||||
private:
|
||||
bool _allocated;
|
||||
void loop(const bool _eflag, const bool _vflag);
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
|
@ -0,0 +1,120 @@
|
|||
/***************************************************************************
|
||||
soft_ext.cpp
|
||||
-------------------
|
||||
Trung Dac Nguyen (ORNL)
|
||||
|
||||
Functions for LAMMPS access to soft acceleration routines.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin :
|
||||
email : nguyentd@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#include <iostream>
|
||||
#include <cassert>
|
||||
#include <math.h>
|
||||
|
||||
#include "lal_soft.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace LAMMPS_AL;
|
||||
|
||||
static Soft<PRECISION,ACC_PRECISION> SLMF;
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Allocate memory on host and device and copy constants to device
|
||||
// ---------------------------------------------------------------------------
|
||||
int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor,
|
||||
double **host_cut, double *special_lj,
|
||||
const int inum, const int nall, const int max_nbors,
|
||||
const int maxspecial,
|
||||
const double cell_size, int &gpu_mode, FILE *screen) {
|
||||
SLMF.clear();
|
||||
gpu_mode=SLMF.device->gpu_mode();
|
||||
double gpu_split=SLMF.device->particle_split();
|
||||
int first_gpu=SLMF.device->first_device();
|
||||
int last_gpu=SLMF.device->last_device();
|
||||
int world_me=SLMF.device->world_me();
|
||||
int gpu_rank=SLMF.device->gpu_rank();
|
||||
int procs_per_gpu=SLMF.device->procs_per_gpu();
|
||||
|
||||
SLMF.device->init_message(screen,"soft",first_gpu,last_gpu);
|
||||
|
||||
bool message=false;
|
||||
if (SLMF.device->replica_me()==0 && screen)
|
||||
message=true;
|
||||
|
||||
if (message) {
|
||||
fprintf(screen,"Initializing GPU and compiling on process 0...");
|
||||
fflush(screen);
|
||||
}
|
||||
|
||||
int init_ok=0;
|
||||
if (world_me==0)
|
||||
init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut,
|
||||
special_lj, inum, nall, 300,
|
||||
maxspecial, cell_size, gpu_split, screen);
|
||||
|
||||
SLMF.device->world_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
|
||||
for (int i=0; i<procs_per_gpu; i++) {
|
||||
if (message) {
|
||||
if (last_gpu-first_gpu==0)
|
||||
fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
|
||||
else
|
||||
fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
|
||||
last_gpu,i);
|
||||
fflush(screen);
|
||||
}
|
||||
if (gpu_rank==i && world_me!=0)
|
||||
init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut,
|
||||
special_lj, inum, nall, 300, maxspecial,
|
||||
cell_size, gpu_split, screen);
|
||||
|
||||
SLMF.device->gpu_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
}
|
||||
if (message)
|
||||
fprintf(screen,"\n");
|
||||
|
||||
if (init_ok==0)
|
||||
SLMF.estimate_gpu_overhead();
|
||||
return init_ok;
|
||||
}
|
||||
|
||||
void soft_gpu_clear() {
|
||||
SLMF.clear();
|
||||
}
|
||||
|
||||
int ** soft_gpu_compute_n(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
int **ilist, int **jnum, const double cpu_time,
|
||||
bool &success) {
|
||||
return SLMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
|
||||
subhi, tag, nspecial, special, eflag, vflag, eatom,
|
||||
vatom, host_start, ilist, jnum, cpu_time, success);
|
||||
}
|
||||
|
||||
void soft_gpu_compute(const int ago, const int inum_full, const int nall,
|
||||
double **host_x, int *host_type, int *ilist, int *numj,
|
||||
int **firstneigh, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
const double cpu_time, bool &success) {
|
||||
SLMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,
|
||||
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
|
||||
}
|
||||
|
||||
double soft_gpu_bytes() {
|
||||
return SLMF.host_memory_usage();
|
||||
}
|
||||
|
||||
|
||||
|
|
@ -0,0 +1,167 @@
|
|||
/***************************************************************************
|
||||
sw.cpp
|
||||
-------------------
|
||||
W. Michael Brown (ORNL)
|
||||
|
||||
Class for acceleration of the sw pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin : Tue March 26, 2013
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#if defined(USE_OPENCL)
|
||||
#include "sw_cl.h"
|
||||
#elif defined(USE_CUDART)
|
||||
const char *lj=0;
|
||||
#else
|
||||
#include "sw_cubin.h"
|
||||
#endif
|
||||
|
||||
#include "lal_sw.h"
|
||||
#include <cassert>
|
||||
using namespace LAMMPS_AL;
|
||||
#define SWT SW<numtyp, acctyp>
|
||||
|
||||
extern Device<PRECISION,ACC_PRECISION> device;
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
SWT::SW() : BaseThree<numtyp,acctyp>(), _allocated(false) {
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
SWT::~SW() {
|
||||
clear();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int SWT::bytes_per_atom(const int max_nbors) const {
|
||||
return this->bytes_per_atom_atomic(max_nbors);
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
int SWT::init(const int nlocal, const int nall, const int max_nbors,
|
||||
const double cell_size, const double gpu_split, FILE *_screen,
|
||||
const double epsilon, const double sigma,
|
||||
const double lambda, const double gamma,
|
||||
const double costheta, const double biga,
|
||||
const double bigb, const double powerp,
|
||||
const double powerq, const double cut, const double cutsq) {
|
||||
|
||||
sw_epsilon=static_cast<numtyp>(epsilon);
|
||||
sw_sigma=static_cast<numtyp>(sigma);
|
||||
sw_lambda=static_cast<numtyp>(lambda);
|
||||
sw_gamma=static_cast<numtyp>(gamma);
|
||||
sw_costheta=static_cast<numtyp>(costheta);
|
||||
sw_biga=static_cast<numtyp>(biga);
|
||||
sw_bigb=static_cast<numtyp>(bigb);
|
||||
sw_powerp=static_cast<numtyp>(powerp);
|
||||
sw_powerq=static_cast<numtyp>(powerq);
|
||||
sw_cut=static_cast<numtyp>(cut);
|
||||
sw_cutsq=static_cast<numtyp>(cutsq);
|
||||
if (sw_cutsq>=sw_cut*sw_cut)
|
||||
sw_cutsq=sw_cut*sw_cut-1e-4;
|
||||
|
||||
int success;
|
||||
success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
|
||||
_screen,sw,"k_sw","k_sw_three_center",
|
||||
"k_sw_three_end");
|
||||
if (success!=0)
|
||||
return success;
|
||||
|
||||
// If atom type constants fit in shared memory use fast kernel
|
||||
shared_types=true;
|
||||
|
||||
_allocated=true;
|
||||
this->_max_bytes=0;
|
||||
return 0;
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
void SWT::clear() {
|
||||
if (!_allocated)
|
||||
return;
|
||||
_allocated=false;
|
||||
|
||||
this->clear_atomic();
|
||||
}
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
double SWT::host_memory_usage() const {
|
||||
return this->host_memory_usage_atomic()+sizeof(SW<numtyp,acctyp>);
|
||||
}
|
||||
|
||||
#define KTHREADS this->_threads_per_atom
|
||||
#define JTHREADS this->_threads_per_atom
|
||||
// ---------------------------------------------------------------------------
|
||||
// Calculate energies, forces, and torques
|
||||
// ---------------------------------------------------------------------------
|
||||
template <class numtyp, class acctyp>
|
||||
void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
|
||||
// Compute the block size and grid size to keep all cores busy
|
||||
int BX=this->block_pair();
|
||||
int eflag, vflag;
|
||||
if (_eflag)
|
||||
eflag=1;
|
||||
else
|
||||
eflag=0;
|
||||
|
||||
if (_vflag)
|
||||
vflag=1;
|
||||
else
|
||||
vflag=0;
|
||||
|
||||
int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
||||
(BX/this->_threads_per_atom)));
|
||||
|
||||
int ainum=this->ans->inum();
|
||||
int nbor_pitch=this->nbor->nbor_pitch();
|
||||
this->time_pair.start();
|
||||
this->k_pair.set_size(GX,BX);
|
||||
this->k_pair.run(&this->atom->x, &this->nbor->dev_nbor,
|
||||
&this->_nbor_data->begin(), &this->ans->force,
|
||||
&this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
|
||||
&this->_threads_per_atom, &sw_cut, &sw_epsilon, &sw_sigma,
|
||||
&sw_biga, &sw_bigb, &sw_powerp, &sw_powerq, &sw_cutsq);
|
||||
|
||||
BX=this->block_size();
|
||||
GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
|
||||
(BX/(KTHREADS*JTHREADS))));
|
||||
this->k_three_center.set_size(GX,BX);
|
||||
this->k_three_center.run(&this->atom->x, &this->nbor->dev_nbor,
|
||||
&this->_nbor_data->begin(), &this->ans->force,
|
||||
&this->ans->engv, &eflag, &vflag, &ainum,
|
||||
&nbor_pitch, &this->_threads_per_atom, &evatom,
|
||||
&sw_cut, &sw_epsilon, &sw_sigma, &sw_lambda, &sw_gamma,
|
||||
&sw_costheta, &sw_cutsq);
|
||||
Answer<numtyp,acctyp> *end_ans;
|
||||
#ifdef THREE_CONCURRENT
|
||||
end_ans=this->ans2;
|
||||
#else
|
||||
end_ans=this->ans;
|
||||
#endif
|
||||
if (evatom!=0) {
|
||||
this->k_three_end_vatom.set_size(GX,BX);
|
||||
this->k_three_end_vatom.run(&this->atom->x, &this->nbor->dev_nbor,
|
||||
&this->_nbor_data->begin(), &end_ans->force,
|
||||
&end_ans->engv, &eflag, &vflag, &ainum,
|
||||
&nbor_pitch, &this->_threads_per_atom, &sw_cut,
|
||||
&sw_epsilon, &sw_sigma, &sw_lambda, &sw_gamma,
|
||||
&sw_costheta, &sw_cutsq);
|
||||
} else {
|
||||
this->k_three_end.set_size(GX,BX);
|
||||
this->k_three_end.run(&this->atom->x, &this->nbor->dev_nbor,
|
||||
&this->_nbor_data->begin(), &end_ans->force,
|
||||
&end_ans->engv, &eflag, &vflag, &ainum,
|
||||
&nbor_pitch, &this->_threads_per_atom, &sw_cut,
|
||||
&sw_epsilon, &sw_sigma, &sw_lambda, &sw_gamma,
|
||||
&sw_costheta, &sw_cutsq);
|
||||
}
|
||||
this->time_pair.stop();
|
||||
}
|
||||
|
||||
template class SW<PRECISION,ACC_PRECISION>;
|
||||
|
||||
|
|
@ -0,0 +1,73 @@
|
|||
/***************************************************************************
|
||||
sw.h
|
||||
-------------------
|
||||
W. Michael Brown (ORNL)
|
||||
|
||||
Class for acceleration of the sw pair style.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin : Tue March 26, 2013
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#ifndef LAL_SW_H
|
||||
#define LAL_SW_H
|
||||
|
||||
#include "lal_base_three.h"
|
||||
|
||||
namespace LAMMPS_AL {
|
||||
|
||||
template <class numtyp, class acctyp>
|
||||
class SW : public BaseThree<numtyp, acctyp> {
|
||||
public:
|
||||
SW();
|
||||
~SW();
|
||||
|
||||
/// Clear any previous data and set up for a new LAMMPS run
|
||||
/** \param max_nbors initial number of rows in the neighbor matrix
|
||||
* \param cell_size cutoff + skin
|
||||
* \param gpu_split fraction of particles handled by device
|
||||
*
|
||||
* Returns:
|
||||
* - 0 if successfull
|
||||
* - -1 if fix gpu not found
|
||||
* - -3 if there is an out of memory error
|
||||
* - -4 if the GPU library was not compiled for GPU
|
||||
* - -5 Double precision is not supported on card **/
|
||||
int init(const int nlocal, const int nall, const int max_nbors,
|
||||
const double cell_size, const double gpu_split, FILE *screen,
|
||||
const double epsilon, const double sigma,
|
||||
const double lambda, const double gamma,
|
||||
const double costheta, const double biga,
|
||||
const double bigb, const double powerp,
|
||||
const double powerq, const double cut, const double cutsq);
|
||||
|
||||
/// Clear all host and device data
|
||||
/** \note This is called at the beginning of the init() routine **/
|
||||
void clear();
|
||||
|
||||
/// Returns memory usage on device per atom
|
||||
int bytes_per_atom(const int max_nbors) const;
|
||||
|
||||
/// Total host memory used by library for pair style
|
||||
double host_memory_usage() const;
|
||||
|
||||
// --------------------------- TYPE DATA --------------------------
|
||||
|
||||
/// If atom type constants fit in shared memory, use fast kernels
|
||||
bool shared_types;
|
||||
|
||||
private:
|
||||
bool _allocated;
|
||||
void loop(const bool _eflag, const bool _vflag, const int evatom);
|
||||
numtyp sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta;
|
||||
numtyp sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
|
||||
|
|
@ -0,0 +1,128 @@
|
|||
/***************************************************************************
|
||||
sw_ext.cpp
|
||||
-------------------
|
||||
W. Michael Brown (ORNL)
|
||||
|
||||
Functions for LAMMPS access to sw acceleration routines.
|
||||
|
||||
__________________________________________________________________________
|
||||
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
|
||||
__________________________________________________________________________
|
||||
|
||||
begin : Tue March 26, 2013
|
||||
email : brownw@ornl.gov
|
||||
***************************************************************************/
|
||||
|
||||
#include <iostream>
|
||||
#include <cassert>
|
||||
#include <math.h>
|
||||
|
||||
#include "lal_sw.h"
|
||||
|
||||
using namespace std;
|
||||
using namespace LAMMPS_AL;
|
||||
|
||||
static SW<PRECISION,ACC_PRECISION> SWMF;
|
||||
|
||||
// ---------------------------------------------------------------------------
|
||||
// Allocate memory on host and device and copy constants to device
|
||||
// ---------------------------------------------------------------------------
|
||||
int sw_gpu_init(const int inum, const int nall, const int max_nbors,
|
||||
const double cell_size, int &gpu_mode, FILE *screen,
|
||||
const double sw_epsilon, const double sw_sigma,
|
||||
const double sw_lambda, const double sw_gamma,
|
||||
const double sw_costheta, const double sw_biga,
|
||||
const double sw_bigb, const double sw_powerp,
|
||||
const double sw_powerq, const double sw_cut,
|
||||
const double sw_cutsq) {
|
||||
SWMF.clear();
|
||||
gpu_mode=SWMF.device->gpu_mode();
|
||||
double gpu_split=SWMF.device->particle_split();
|
||||
int first_gpu=SWMF.device->first_device();
|
||||
int last_gpu=SWMF.device->last_device();
|
||||
int world_me=SWMF.device->world_me();
|
||||
int gpu_rank=SWMF.device->gpu_rank();
|
||||
int procs_per_gpu=SWMF.device->procs_per_gpu();
|
||||
|
||||
// disable host/device split for now
|
||||
if (gpu_split != 1.0)
|
||||
return -8;
|
||||
|
||||
SWMF.device->init_message(screen,"sw/gpu",first_gpu,last_gpu);
|
||||
|
||||
bool message=false;
|
||||
if (SWMF.device->replica_me()==0 && screen)
|
||||
message=true;
|
||||
|
||||
if (message) {
|
||||
fprintf(screen,"Initializing GPU and compiling on process 0...");
|
||||
fflush(screen);
|
||||
}
|
||||
|
||||
int init_ok=0;
|
||||
if (world_me==0)
|
||||
init_ok=SWMF.init(inum, nall, 300, cell_size, gpu_split, screen,
|
||||
sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta,
|
||||
sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq);
|
||||
|
||||
SWMF.device->world_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
|
||||
for (int i=0; i<procs_per_gpu; i++) {
|
||||
if (message) {
|
||||
if (last_gpu-first_gpu==0)
|
||||
fprintf(screen,"Initializing GPU %d on core %d...",first_gpu,i);
|
||||
else
|
||||
fprintf(screen,"Initializing GPUs %d-%d on core %d...",first_gpu,
|
||||
last_gpu,i);
|
||||
fflush(screen);
|
||||
}
|
||||
if (gpu_rank==i && world_me!=0)
|
||||
init_ok=SWMF.init(inum, nall, 300, cell_size, gpu_split, screen,
|
||||
sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta,
|
||||
sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut,
|
||||
sw_cutsq);
|
||||
|
||||
SWMF.device->gpu_barrier();
|
||||
if (message)
|
||||
fprintf(screen,"Done.\n");
|
||||
}
|
||||
if (message)
|
||||
fprintf(screen,"\n");
|
||||
|
||||
if (init_ok==0)
|
||||
SWMF.estimate_gpu_overhead();
|
||||
return init_ok;
|
||||
}
|
||||
|
||||
void sw_gpu_clear() {
|
||||
SWMF.clear();
|
||||
}
|
||||
|
||||
int ** sw_gpu_compute_n(const int ago, const int inum_full,
|
||||
const int nall, double **host_x, int *host_type,
|
||||
double *sublo, double *subhi, int *tag, int **nspecial,
|
||||
int **special, const bool eflag, const bool vflag,
|
||||
const bool eatom, const bool vatom, int &host_start,
|
||||
int **ilist, int **jnum, const double cpu_time,
|
||||
bool &success) {
|
||||
return SWMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
|
||||
subhi, tag, nspecial, special, eflag, vflag, eatom,
|
||||
vatom, host_start, ilist, jnum, cpu_time, success);
|
||||
}
|
||||
|
||||
void sw_gpu_compute(const int ago, const int nlocal, const int nall,
|
||||
const int nlist, double **host_x, int *host_type,
|
||||
int *ilist, int *numj, int **firstneigh, const bool eflag,
|
||||
const bool vflag, const bool eatom, const bool vatom,
|
||||
int &host_start, const double cpu_time, bool &success) {
|
||||
SWMF.compute(ago,nlocal,nall,nlist,host_x,host_type,ilist,numj,
|
||||
firstneigh,eflag,vflag,eatom,vatom,host_start,cpu_time,success);
|
||||
}
|
||||
|
||||
double sw_gpu_bytes() {
|
||||
return SWMF.host_memory_usage();
|
||||
}
|
||||
|
||||
|
||||
Loading…
Reference in New Issue