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USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.

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This commit is contained in:
Michael Brown
2019-05-13 05:02:46 -07:00
parent a7c9560dc1
commit d3d4b420ba
6 changed files with 24 additions and 26 deletions
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12
src/USER-INTEL/fix_intel.cpp
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@ -34,10 +34,6 @@
#include <cstdio>
#include <cmath>
#ifdef LAMMPS_BIGBIG
#error "The USER-INTEL package is not compatible with -DLAMMPS_BIGBIG"
#endif
#ifdef _LMP_INTEL_OFFLOAD
#ifndef INTEL_OFFLOAD_NOAFFINITY
#include <unistd.h>
@ -378,13 +374,13 @@ void FixIntel::setup(int vflag)
if (neighbor->style != Neighbor::BIN)
error->all(FLERR,
"Currently, neighbor style BIN must be used with Intel package.");
if (neighbor->exclude_setting() != 0)
error->all(FLERR,
"Currently, cannot use neigh_modify exclude with Intel package.");
if (vflag_atom)
if (vflag > 3)
error->all(FLERR,
"Cannot currently get per-atom virials with Intel package.");
#ifdef _LMP_INTEL_OFFLOAD
if (neighbor->exclude_setting() != 0)
error->all(FLERR,
"Currently, cannot use neigh_modify exclude with Intel package offload.");
post_force(vflag);
#endif
}

4
src/USER-INTEL/fix_intel.h
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@ -495,9 +495,9 @@ E: Currently, neighbor style BIN must be used with Intel package.
This is the only neighbor style that has been implemented for the Intel
package.
E: Currently, cannot use neigh_modify exclude with Intel package.
E: Currently, cannot use neigh_modify exclude with Intel package offload.
This is a current restriction of the Intel package.
This is a current restriction of the Intel package when built for offload.
W: Unknown Intel Compiler Version

13
src/USER-INTEL/intel_buffers.cpp
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@ -186,8 +186,8 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
{
#ifdef _LMP_INTEL_OFFLOAD
if (_off_map_nmax > 0) {
const int * tag = _off_map_tag;
const int * special = _off_map_special;
const tagint * tag = _off_map_tag;
const tagint * special = _off_map_special;
const int * nspecial = _off_map_nspecial;
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:alloc_if(0) free_if(1)) \
@ -209,7 +209,8 @@ void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
_host_nmax = size;
if (!offload_end) return;
int *special, *nspecial;
tagint *special;
int *nspecial;
int tag_length, special_length, nspecial_length;
if (lmp->atom->molecular) {
special = lmp->atom->special[0];
@ -226,7 +227,7 @@ void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
tag_length = size;
else
tag_length = 1;
int *tag = lmp->atom->tag;
tagint *tag = lmp->atom->tag;
#pragma offload_transfer target(mic:_cop) \
nocopy(tag:length(tag_length) alloc_if(1) free_if(0)) \
nocopy(special:length(special_length) alloc_if(1) free_if(0)) \
@ -523,7 +524,7 @@ void IntelBuffers<flt_t, acc_t>::free_ncache()
flt_t *ncachez = _ncachez;
int *ncachej = _ncachej;
int *ncachejtype = _ncachejtype;
int *ncachetag = _ncachetag;
tagint *ncachetag = _ncachetag;
#ifdef _LMP_INTEL_OFFLOAD
if (_off_ncache) {
@ -603,7 +604,7 @@ void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
tsize = 16;
lmp->memory->create(_ncachetag, tsize, "_ncachetag");
}
int *ncachetag = _ncachetag;
tagint *ncachetag = _ncachetag;
#pragma offload_transfer target(mic:_cop) \
nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))
_off_ncache = 1;

9
src/USER-INTEL/intel_buffers.h
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@ -132,7 +132,7 @@ class IntelBuffers {
inline flt_t * get_ncachez() { return _ncachez; }
inline int * get_ncachej() { return _ncachej; }
inline int * get_ncachejtype() { return _ncachejtype; }
inline int * get_ncachetag() { return _ncachetag; }
inline tagint * get_ncachetag() { return _ncachetag; }
inline int get_max_nbors() {
int mn = lmp->neighbor->oneatom * sizeof(int) /
@ -336,7 +336,8 @@ class IntelBuffers {
int _ncache_stride, _ncache_alloc;
flt_t *_ncachex, *_ncachey, *_ncachez;
int *_ncachej, *_ncachejtype, *_ncachetag;
int *_ncachej, *_ncachejtype;
tagint *_ncachetag;
int _need_tag, _host_nmax;
@ -352,8 +353,8 @@ class IntelBuffers {
quat_t *_host_quat;
vec3_acc_t *_off_f;
int _off_map_nmax, _cop, _off_ccache, _off_ncache;
int *_off_map_ilist;
int *_off_map_special, *_off_map_nspecial, *_off_map_tag;
int *_off_map_ilist, *_off_map_nspecial;
tagint *_off_map_tag, *_off_map_special;
int **_off_map_firstneigh, *_off_map_numneigh;
bool _off_list_alloc;
#endif

6
src/USER-INTEL/npair_full_bin_ghost_intel.cpp
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@ -194,7 +194,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
flt_t * _noalias const ncachez = buffers->get_ncachez();
int * _noalias const ncachej = buffers->get_ncachej();
int * _noalias const ncachejtype = buffers->get_ncachejtype();
int * _noalias const ncachetag = buffers->get_ncachetag();
tagint * _noalias const ncachetag = buffers->get_ncachetag();
const int ncache_stride = buffers->ncache_stride();
const int mbinx = this->mbinx;
@ -304,7 +304,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
flt_t * _noalias const tz = ncachez + toffs;
int * _noalias const tj = ncachej + toffs;
int * _noalias const tjtype = ncachejtype + toffs;
int * _noalias const ttag = ncachetag + toffs;
tagint * _noalias const ttag = ncachetag + toffs;
// loop over all atoms in other bins in stencil, store every pair
int ncount, oldbin = -9999999;
@ -392,7 +392,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list,
const flt_t dely = ytmp - ty[u];
const flt_t delz = ztmp - tz[u];
const int jtype = tjtype[u];
const int jtag = ttag[u];
const tagint jtag = ttag[u];
const flt_t rsq = delx * delx + dely * dely + delz * delz;
if (rsq > cutsq[ioffset + jtype]) addme = 0;

6
src/USER-INTEL/npair_intel.cpp
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@ -191,7 +191,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
flt_t * _noalias const ncachez = buffers->get_ncachez();
int * _noalias const ncachej = buffers->get_ncachej();
int * _noalias const ncachejtype = buffers->get_ncachejtype();
int * _noalias const ncachetag = buffers->get_ncachetag();
tagint * _noalias const ncachetag = buffers->get_ncachetag();
const int ncache_stride = buffers->ncache_stride();
int sb = 1;
@ -308,7 +308,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
flt_t * _noalias const tz = ncachez + toffs;
int * _noalias const tj = ncachej + toffs;
int * _noalias const tjtype = ncachejtype + toffs;
int * _noalias const ttag = ncachetag + toffs;
tagint * _noalias const ttag = ncachetag + toffs;
flt_t * _noalias itx;
flt_t * _noalias ity;
@ -501,7 +501,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list,
}
if (THREE) {
const int jtag = ttag[u];
const tagint jtag = ttag[u];
int flist = 0;
if (itag > jtag) {
if (((itag+jtag) & 1) == 0) flist = 1;