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Sat, Nov 16, 04:48

answer.h
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/***************************************************************************
answer.h
-------------------
W. Michael Brown (ORNL)
Class for data management of forces, torques, energies, and virials
__________________________________________________________________________
This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
__________________________________________________________________________
begin :
email : brownw@ornl.gov
***************************************************************************/
#ifndef LAL_ANSWER_H
#define LAL_ANSWER_H
#include <math.h>
#include "mpi.h"
#ifdef USE_OPENCL
#include "geryon/ocl_timer.h"
#include "geryon/ocl_mat.h"
using namespace ucl_opencl;
#else
#include "geryon/nvd_timer.h"
#include "geryon/nvd_mat.h"
using namespace ucl_cudadr;
#endif
#include "precision.h"
template <class numtyp, class acctyp>
class Answer {
public:
Answer();
~Answer() { clear(); }
/// Current number of local atoms stored
inline int inum() const { return _inum; }
/// Set number of local atoms for future copy operations
inline void inum(const int n) { _inum=n; }
/// Memory usage per atom in this class
int bytes_per_atom() const;
/// Clear any previous data and set up for a new LAMMPS run
/** \param rot True if atom storage needs quaternions
* \param gpu_nbor True if neighboring will be performed on device **/
bool init(const int inum, const bool charge, const bool rot, UCL_Device &dev);
/// Check if we have enough device storage and realloc if not
inline void resize(const int inum, bool &success) {
_inum=inum;
if (inum>_max_local) {
clear_resize();
success = success && alloc(inum);
}
}
/// If already initialized by another LAMMPS style, add fields as necessary
/** \param rot True if atom storage needs quaternions
* \param gpu_nbor True if neighboring will be performed on device **/
bool add_fields(const bool charge, const bool rot);
/// Free all memory on host and device needed to realloc for more atoms
void clear_resize();
/// Free all memory on host and device
void clear();
/// Return the total amount of host memory used by class in bytes
double host_memory_usage() const;
/// Add copy times to timers
inline void acc_timers() {
time_answer.add_to_total();
}
/// Add copy times to timers
inline void zero_timers() {
time_answer.zero();
}
/// Return the total time for host/device data transfer
inline double transfer_time() {
return time_answer.total_seconds();
}
/// Return the total time for data cast/pack
inline double cast_time() { return _time_cast; }
/// Return number of bytes used on device
inline double gpu_bytes() { return _gpu_bytes; }
// -------------------------COPY FROM GPU -------------------------------
/// Copy answers from device into read buffer asynchronously
void copy_answers(const bool eflag, const bool vflag,
const bool ef_atom, const bool vf_atom);
/// Copy answers from device into read buffer asynchronously
void copy_answers(const bool eflag, const bool vflag,
const bool ef_atom, const bool vf_atom, int *ilist);
/// Copy energy and virial data into LAMMPS memory
double energy_virial(double *eatom, double **vatom, double *virial);
/// Copy energy and virial data into LAMMPS memory
double energy_virial(double *eatom, double **vatom, double *virial,
double &ecoul);
/// Add forces and torques from the GPU into a LAMMPS pointer
void get_answers(double **f, double **tor);
inline double get_answers(double **f, double **tor, double *eatom,
double **vatom, double *virial, double &ecoul) {
double ta=MPI_Wtime();
time_answer.sync_stop();
_time_cpu_idle+=MPI_Wtime()-ta;
double ts=MPI_Wtime();
double evdw=energy_virial(eatom,vatom,virial,ecoul);
get_answers(f,tor);
_time_cast+=MPI_Wtime()-ts;
return evdw;
}
/// Return the time the CPU was idle waiting for GPU
inline double cpu_idle_time() { return _time_cpu_idle; }
// ------------------------------ DATA ----------------------------------
/// Force and possibly torque
UCL_D_Vec<acctyp> dev_ans;
/// Energy and virial per-atom storage
UCL_D_Vec<acctyp> dev_engv;
/// Force and possibly torque data on host
UCL_H_Vec<acctyp> host_ans;
/// Energy/virial data on host
UCL_H_Vec<acctyp> host_engv;
/// Device timers
UCL_Timer time_answer;
/// Geryon device
UCL_Device *dev;
private:
bool alloc(const int inum);
bool _allocated, _eflag, _vflag, _ef_atom, _vf_atom, _rot, _charge, _other;
int _max_local, _inum, _e_fields, _ev_fields;
int *_ilist;
double _time_cast, _time_cpu_idle;
double _gpu_bytes;
bool _newton;
};
#endif

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