Merge pull request #1458 from wmbrownIntel/user-intel-bigbig (4dc90b36) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+0 −3

Original line number	Original line	Diff line number	Diff line
	@@ -1127,9 +1127,6 @@ if(PKG_OPT)
	endif()		endif()

	if(PKG_USER-INTEL)		if(PKG_USER-INTEL)
	if(LAMMPS_SIZES STREQUAL BIGBIG)
	message(FATAL_ERROR "The USER-INTEL Package is not compatible with -DLAMMPS_BIGBIG")
	endif()
	add_definitions(-DLMP_USER_INTEL)		add_definitions(-DLMP_USER_INTEL)

	set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")		set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)")

src/USER-INTEL/fix_intel.cpp

+4 −8

Original line number	Original line	Diff line number	Diff line
	@@ -34,10 +34,6 @@
	#include <cstdio>		#include <cstdio>
	#include <cmath>		#include <cmath>

	#ifdef LAMMPS_BIGBIG
	#error "The USER-INTEL package is not compatible with -DLAMMPS_BIGBIG"
	#endif

	#ifdef _LMP_INTEL_OFFLOAD		#ifdef _LMP_INTEL_OFFLOAD
	#ifndef INTEL_OFFLOAD_NOAFFINITY		#ifndef INTEL_OFFLOAD_NOAFFINITY
	#include <unistd.h>		#include <unistd.h>
	@@ -378,13 +374,13 @@ void FixIntel::setup(int vflag)
	if (neighbor->style != Neighbor::BIN)		if (neighbor->style != Neighbor::BIN)
	error->all(FLERR,		error->all(FLERR,
	"Currently, neighbor style BIN must be used with Intel package.");		"Currently, neighbor style BIN must be used with Intel package.");
	if (neighbor->exclude_setting() != 0)		if (vflag > 3)
	error->all(FLERR,
	"Currently, cannot use neigh_modify exclude with Intel package.");
	if (vflag_atom)
	error->all(FLERR,		error->all(FLERR,
	"Cannot currently get per-atom virials with Intel package.");		"Cannot currently get per-atom virials with Intel package.");
	#ifdef _LMP_INTEL_OFFLOAD		#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);		post_force(vflag);
	#endif		#endif
	}		}

src/USER-INTEL/fix_intel.h

+2 −2

Original line number	Original line	Diff line number	Diff line
	@@ -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		This is the only neighbor style that has been implemented for the Intel
	package.		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		W: Unknown Intel Compiler Version

src/USER-INTEL/intel_buffers.cpp

+7 −6

Original line number	Original line	Diff line number	Diff line
	@@ -186,8 +186,8 @@ void IntelBuffers<flt_t, acc_t>::free_nmax()
	{		{
	#ifdef _LMP_INTEL_OFFLOAD		#ifdef _LMP_INTEL_OFFLOAD
	if (_off_map_nmax > 0) {		if (_off_map_nmax > 0) {
	const int * tag = _off_map_tag;		const tagint * tag = _off_map_tag;
	const int * special = _off_map_special;		const tagint * special = _off_map_special;
	const int * nspecial = _off_map_nspecial;		const int * nspecial = _off_map_nspecial;
	#pragma offload_transfer target(mic:_cop) \		#pragma offload_transfer target(mic:_cop) \
	nocopy(tag:alloc_if(0) free_if(1)) \		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;		_host_nmax = size;

	if (!offload_end) return;		if (!offload_end) return;
	int special, nspecial;		tagint *special;
			int *nspecial;
	int tag_length, special_length, nspecial_length;		int tag_length, special_length, nspecial_length;
	if (lmp->atom->molecular) {		if (lmp->atom->molecular) {
	special = lmp->atom->special[0];		special = lmp->atom->special[0];
	@@ -226,7 +227,7 @@ void IntelBuffers<flt_t, acc_t>::_grow_nmax(const int offload_end)
	tag_length = size;		tag_length = size;
	else		else
	tag_length = 1;		tag_length = 1;
	int *tag = lmp->atom->tag;		tagint *tag = lmp->atom->tag;
	#pragma offload_transfer target(mic:_cop) \		#pragma offload_transfer target(mic:_cop) \
	nocopy(tag:length(tag_length) alloc_if(1) free_if(0)) \		nocopy(tag:length(tag_length) alloc_if(1) free_if(0)) \
	nocopy(special:length(special_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;		flt_t *ncachez = _ncachez;
	int *ncachej = _ncachej;		int *ncachej = _ncachej;
	int *ncachejtype = _ncachejtype;		int *ncachejtype = _ncachejtype;
	int *ncachetag = _ncachetag;		tagint *ncachetag = _ncachetag;

	#ifdef _LMP_INTEL_OFFLOAD		#ifdef _LMP_INTEL_OFFLOAD
	if (_off_ncache) {		if (_off_ncache) {
	@@ -603,7 +604,7 @@ void IntelBuffers<flt_t, acc_t>::grow_ncache(const int off_flag,
	tsize = 16;		tsize = 16;
	lmp->memory->create(_ncachetag, tsize, "_ncachetag");		lmp->memory->create(_ncachetag, tsize, "_ncachetag");
	}		}
	int *ncachetag = _ncachetag;		tagint *ncachetag = _ncachetag;
	#pragma offload_transfer target(mic:_cop) \		#pragma offload_transfer target(mic:_cop) \
	nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))		nocopy(ncachetag:length(tsize) alloc_if(1) free_if(0))
	_off_ncache = 1;		_off_ncache = 1;

src/USER-INTEL/intel_buffers.h

+5 −4

Original line number	Original line	Diff line number	Diff line
	@@ -132,7 +132,7 @@ class IntelBuffers {
	inline flt_t * get_ncachez() { return _ncachez; }		inline flt_t * get_ncachez() { return _ncachez; }
	inline int * get_ncachej() { return _ncachej; }		inline int * get_ncachej() { return _ncachej; }
	inline int * get_ncachejtype() { return _ncachejtype; }		inline int * get_ncachejtype() { return _ncachejtype; }
	inline int * get_ncachetag() { return _ncachetag; }		inline tagint * get_ncachetag() { return _ncachetag; }

	inline int get_max_nbors() {		inline int get_max_nbors() {
	int mn = lmp->neighbor->oneatom * sizeof(int) /		int mn = lmp->neighbor->oneatom * sizeof(int) /
	@@ -336,7 +336,8 @@ class IntelBuffers {

	int _ncache_stride, _ncache_alloc;		int _ncache_stride, _ncache_alloc;
	flt_t _ncachex, _ncachey, *_ncachez;		flt_t _ncachex, _ncachey, *_ncachez;
	int _ncachej, _ncachejtype, *_ncachetag;		int _ncachej, _ncachejtype;
			tagint *_ncachetag;

	int _need_tag, _host_nmax;		int _need_tag, _host_nmax;

	@@ -352,8 +353,8 @@ class IntelBuffers {
	quat_t *_host_quat;		quat_t *_host_quat;
	vec3_acc_t *_off_f;		vec3_acc_t *_off_f;
	int _off_map_nmax, _cop, _off_ccache, _off_ncache;		int _off_map_nmax, _cop, _off_ccache, _off_ncache;
	int *_off_map_ilist;		int _off_map_ilist, _off_map_nspecial;
	int _off_map_special, _off_map_nspecial, *_off_map_tag;		tagint _off_map_tag, _off_map_special;
	int *_off_map_firstneigh, _off_map_numneigh;		int *_off_map_firstneigh, _off_map_numneigh;
	bool _off_list_alloc;		bool _off_list_alloc;
	#endif		#endif

Admin message