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lal_base_ellipsoid.h
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lal_base_ellipsoid.h
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/***************************************************************************
base_ellipsoid.h
-------------------
W. Michael Brown (ORNL)
Base class for acceleration of ellipsoid potentials
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin : Thu May 5 2011
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_BASE_ELLIPSOID_H
#define LAL_BASE_ELLIPSOID_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 BaseEllipsoid {
public:
BaseEllipsoid();
virtual ~BaseEllipsoid();
/// 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 ellipsoid_sphere true if ellipsoid-sphere case handled separately
* \param k_name name for the kernel for 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 **/
int init_base(const int nlocal, const int nall, const int max_nbors,
const int maxspecial, const double cell_size,
const double gpu_split, FILE *screen, const int ntypes,
int **h_form, const void *ellipsoid_program,
const void *lj_program, const char *k_name,
const bool ellipsoid_sphere=false);
/// 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 nall, bool &success) {
if (atom->resize(nall, success)) {
neigh_tex.bind_float(atom->x,4);
pos_tex.bind_float(atom->x,4);
quat_tex.bind_float(atom->quat,4);
lj_pos_tex.bind_float(atom->x,4);
lj_quat_tex.bind_float(atom->quat,4);
}
}
/// 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
* \param olist_size size of list of particles from CPU neighboring
* \note host_inum is 0 if the host is performing neighboring
* \note if GPU is neighboring nlocal+host_inum=total number local particles
* \note if CPU is neighboring olist_size=total number of local particles
* \note if GPU is neighboring olist_size=0 **/
inline void resize_local(const int nlocal, const int host_inum,
const int max_nbors, const int olist_size,
bool &success) {
ans->resize(nlocal, success);
if (_multiple_forms) ans->force.zero();
if (olist_size>static_cast<int>(host_olist.numel())) {
host_olist.clear();
int new_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS);
}
nbor->resize(nlocal,host_inum,max_nbors,success);
double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
if (bytes>_max_bytes)
_max_bytes=bytes;
}
/// Clear all host and device data
/** \note This is called at the beginning of the init() routine **/
void clear_base();
/// Output any timing information
void output_times();
/// 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_base() const;
/// Accumulate timers
inline void acc_timers() {
if (device->time_device()) {
nbor->acc_timers();
time_nbor1.add_to_total();
time_ellipsoid.add_to_total();
if (_multiple_forms) {
time_nbor2.add_to_total();
time_ellipsoid2.add_to_total();
if (_ellipsoid_sphere) {
time_nbor3.add_to_total();
time_ellipsoid3.add_to_total();
}
time_lj.add_to_total();
}
atom->acc_timers();
ans->acc_timers();
}
}
/// Zero timers
inline void zero_timers() {
time_nbor1.zero();
time_ellipsoid.zero();
if (_multiple_forms) {
time_nbor2.zero();
time_ellipsoid2.zero();
if (_ellipsoid_sphere) {
time_nbor3.zero();
time_ellipsoid3.zero();
}
time_lj.zero();
}
atom->zero_timers();
ans->zero_timers();
}
/// Pack neighbors to limit thread divergence for lj-lj and ellipse
void pack_nbors(const int GX, const int BX, const int start, const int inum,
const int form_low, const int form_high,
const bool shared_types, int ntypes);
/// Copy neighbor list from host
void reset_nbors(const int nall, const int inum, const int osize, int *ilist,
int *numj, int *type, 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, tagint *tag, int **nspecial,
tagint **special, bool &success);
/// Pair loop with host neighboring
int* compute(const int f_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 **quat);
/// 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, tagint *tag, int **nspecial,
tagint **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,
double **host_quat);
/// Build neighbor list on accelerator
void build_nbor_list(const int inum, const int host_inum, const int nall,
double **host_x, int *host_type, double *sublo,
double *subhi, 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_nbor1, time_ellipsoid, time_nbor2, time_ellipsoid2, time_lj;
UCL_Timer time_nbor3, time_ellipsoid3;
/// Host device load balancer
Balance<numtyp,acctyp> hd_balancer;
/// LAMMPS pointer for screen output
FILE *screen;
// --------------------------- ATOM DATA --------------------------
/// Atom Data
Atom<numtyp,acctyp> *atom;
// --------------------------- TYPE DATA --------------------------
/// cut_form.x = cutsq, cut_form.y = form
UCL_D_Vec<numtyp2> cut_form;
// ------------------------ FORCE/ENERGY DATA -----------------------
Answer<numtyp,acctyp> *ans;
// --------------------------- NBOR DATA ----------------------------
/// Neighbor data
Neighbor *nbor;
/// ilist with particles sorted by type
UCL_H_Vec<int> host_olist;
// ------------------------- DEVICE KERNELS -------------------------
UCL_Program *nbor_program, *ellipsoid_program, *lj_program;
UCL_Kernel k_nbor_fast, k_nbor;
UCL_Kernel k_ellipsoid, k_ellipsoid_sphere, k_sphere_ellipsoid;
UCL_Kernel k_lj_fast, k_lj;
inline int block_size() { return _block_size; }
// --------------------------- TEXTURES -----------------------------
UCL_Texture pos_tex, quat_tex, lj_pos_tex, lj_quat_tex, neigh_tex;
protected:
bool _compiled, _ellipsoid_sphere;
int _block_size, _threads_per_atom;
double _max_bytes, _max_an_bytes;
double _gpu_overhead, _driver_overhead;
UCL_D_Vec<int> *_nbor_data;
// True if we want to use fast GB-sphere or sphere-sphere calculations
bool _multiple_forms;
int **_host_form;
int _last_ellipse, _max_last_ellipse;
void compile_kernels(UCL_Device &dev, const void *ellipsoid_string,
const void *lj_string, const char *kname,const bool e_s);
virtual void loop(const bool _eflag, const bool _vflag) = 0;
};
}
#endif

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