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USER-INTEL upgrade from M Brown

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This commit is contained in:
Steve Plimpton
2017-06-16 16:56:28 -06:00
parent bc0241576f
commit 9b9f6d6fe2
79 changed files with 8549 additions and 4666 deletions
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132
src/USER-INTEL/intel_buffers.cpp
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@ -12,6 +12,7 @@
Contributing author: W. Michael Brown (Intel)
------------------------------------------------------------------------- */
#include <math.h>
#include "intel_buffers.h"
#include "force.h"
#include "memory.h"
@ -28,6 +29,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
_ntypes = 0;
_off_map_listlocal = 0;
_ccachex = 0;
_ncache_alloc = 0;
#ifdef _LMP_INTEL_OFFLOAD
_separate_buffers = 0;
_off_f = 0;
@ -36,6 +38,7 @@ IntelBuffers<flt_t, acc_t>::IntelBuffers(class LAMMPS *lmp_in) :
_off_list_alloc = false;
_off_threads = 0;
_off_ccache = 0;
_off_ncache = 0;
_host_nmax = 0;
#endif
}
@ -111,15 +114,20 @@ void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
_buf_local_size = _buf_size;
else
_buf_local_size = static_cast<double>(nlocal) * 1.1 + 1;
if (lmp->atom->torque)
_buf_local_size *= 2;
const int f_stride = get_stride(_buf_local_size);
lmp->memory->create(_x, _buf_size,"intel_x");
if (lmp->atom->q != NULL)
lmp->memory->create(_q, _buf_size, "intel_q");
if (lmp->atom->ellipsoid != NULL)
lmp->memory->create(_quat, _buf_size, "intel_quat");
lmp->memory->create(_f, f_stride * nthreads, "intel_f");
#ifdef _LMP_INTEL_OFFLOAD
if (lmp->force->newton_pair)
#else
if (lmp->force->newton_pair || lmp->atom->molecular)
#endif
lmp->memory->create(_f, f_stride * nthreads, "intel_f");
else
lmp->memory->create(_f, f_stride, "intel_f");
#ifdef _LMP_INTEL_OFFLOAD
if (_separate_buffers) {
@ -131,7 +139,10 @@ void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
}
if (offload_end > 0) {
lmp->memory->create(_off_f, f_stride * _off_threads, "intel_off_f");
int fm;
if (lmp->force->newton_pair) fm = _off_threads;
else fm = 1;
lmp->memory->create(_off_f, f_stride * fm, "intel_off_f");
const atom_t * const x = get_x();
const flt_t * const q = get_q();
const vec3_acc_t * f_start = get_off_f();
@ -140,14 +151,14 @@ void IntelBuffers<flt_t, acc_t>::_grow(const int nall, const int nlocal,
if (x != NULL && q != NULL && f_start != NULL && ev_global != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x,q:length(_buf_size) alloc_if(1) free_if(0)) \
nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
} else {
if (x != NULL && f_start != NULL && ev_global != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(x:length(_buf_size) alloc_if(1) free_if(0)) \
nocopy(f_start:length(f_stride*_off_threads) alloc_if(1) free_if(0))\
nocopy(f_start:length(f_stride*fm) alloc_if(1) free_if(0))\
nocopy(ev_global:length(8) alloc_if(1) free_if(0))
}
}
@ -427,6 +438,115 @@ void IntelBuffers<flt_t, acc_t>::grow_ccache(const int off_flag,
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::free_ncache()
{
if (_ncache_alloc) {
flt_t *ncachex = _ncachex;
flt_t *ncachey = _ncachey;
flt_t *ncachez = _ncachez;
int *ncachej = _ncachej;
int *ncachejtype = _ncachejtype;
#ifdef _LMP_INTEL_OFFLOAD
if (_off_ncache) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachex,ncachey,ncachez,ncachej:alloc_if(0) free_if(1)) \
nocopy(ncachejtype:alloc_if(0) free_if(1))
}
_off_ncache = 0;
#endif
lmp->memory->destroy(ncachex);
lmp->memory->destroy(ncachey);
lmp->memory->destroy(ncachez);
lmp->memory->destroy(ncachej);
lmp->memory->destroy(ncachejtype);
_ncache_alloc = 0;
}
}
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
const int nthreads)
{
const int nsize = get_max_nbors() * 3;
int esize = MIN(sizeof(int), sizeof(flt_t));
IP_PRE_get_stride(_ncache_stride, nsize, esize, 0);
int nt = MAX(nthreads, _off_threads);
const int vsize = _ncache_stride * nt;
if (_ncache_alloc) {
if (vsize > _ncache_alloc)
free_ncache();
#ifdef _LMP_INTEL_OFFLOAD
else if (off_flag && _off_ncache == 0)
free_ncache();
#endif
else
return;
}
lmp->memory->create(_ncachex, vsize, "_ncachex");
lmp->memory->create(_ncachey, vsize, "_ncachey");
lmp->memory->create(_ncachez, vsize, "_ncachez");
lmp->memory->create(_ncachej, vsize, "_ncachej");
lmp->memory->create(_ncachejtype, vsize, "_ncachejtype");
_ncache_alloc = vsize;
#ifdef _LMP_INTEL_OFFLOAD
if (off_flag) {
flt_t *ncachex = _ncachex;
flt_t *ncachey = _ncachey;
flt_t *ncachez = _ncachez;
int *ncachej = _ncachej;
int *ncachejtype = _ncachejtype;
if (ncachex != NULL && ncachey !=NULL && ncachez != NULL &&
ncachej != NULL && ncachejtype != NULL) {
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachex,ncachey:length(vsize) alloc_if(1) free_if(0)) \
nocopy(ncachez,ncachej:length(vsize) alloc_if(1) free_if(0)) \
nocopy(ncachejtype:length(vsize) alloc_if(1) free_if(0))
}
_off_ncache = 1;
}
#endif
}
/* ---------------------------------------------------------------------- */
#ifndef _LMP_INTEL_OFFLOAD
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::fdotr_reduce_l5(const int lf, const int lt,
const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
{
IP_PRE_fdotr_acc_force_l5(lf, lt, 0, nthreads, _f, f_stride, _x, ov0,
ov1, ov2, ov3, ov4, ov5);
}
#endif
/* ---------------------------------------------------------------------- */
#ifndef _LMP_INTEL_OFFLOAD
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::fdotr_reduce(const int nall,
const int nthreads, const int f_stride, acc_t &ov0, acc_t &ov1,
acc_t &ov2, acc_t &ov3, acc_t &ov4, acc_t &ov5)
{
int iifrom, iito, tid;
IP_PRE_fdotr_acc_force(nall, 0, nthreads, _f, f_stride, _x, 0, 2,
ov0, ov1, ov2, ov3, ov4, ov5);
}
#endif
/* ---------------------------------------------------------------------- */
template <class flt_t, class acc_t>
void IntelBuffers<flt_t, acc_t>::set_ntypes(const int ntypes)
{