Merge pull request #1159 from wmbrownIntel/user-intel-sf-hybrid (6e99b3d8) · Commits · 郑智淋 / lammps

src/USER-INTEL/fix_intel.cpp

+11 −26

Original line number	Diff line number	Diff line
		@@ -65,6 +65,7 @@ FixIntel::FixIntel(LAMMPS lmp, int narg, char *arg) : Fix(lmp, narg, arg)

		_nbor_pack_width = 1;
		_three_body_neighbor = 0;
		_pair_intel_count = 0;
		_hybrid_nonpair = 0;

		_precision_mode = PREC_MODE_MIXED;
		@@ -312,22 +313,14 @@ void FixIntel::init()
		}
		#endif

		int nstyles = 0;
		const int nstyles = _pair_intel_count;
		if (force->pair_match("hybrid", 1) != NULL) {
		_pair_hybrid_flag = 1;
		PairHybrid hybrid = (PairHybrid ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i], "/intel") != NULL)
		nstyles++;
		if (force->newton_pair != 0 && force->pair->no_virial_fdotr_compute)
		error->all(FLERR,
		"Intel package requires fdotr virial with newton on.");
		} else if (force->pair_match("hybrid/overlay", 1) != NULL) {
		_pair_hybrid_flag = 1;
		PairHybridOverlay hybrid = (PairHybridOverlay ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i], "/intel") != NULL)
		nstyles++;
		if (force->newton_pair != 0 && force->pair->no_virial_fdotr_compute)
		error->all(FLERR,
		"Intel package requires fdotr virial with newton on.");
		@@ -345,6 +338,8 @@ void FixIntel::init()
		_pair_hybrid_zero = 1;
		_hybrid_nonpair = 0;

		_pair_intel_count = 0;

		#ifdef _LMP_INTEL_OFFLOAD
		if (offload_balance() != 0.0) {
		_pair_hybrid_zero = 0;
		@@ -478,6 +473,8 @@ void FixIntel::pair_init_check(const bool cdmessage)
		get_double_buffers()->need_tag(need_tag);
		}

		_pair_intel_count++;

		#ifdef _LMP_INTEL_OFFLOAD
		set_offload_affinity();
		#endif
		@@ -521,16 +518,10 @@ void FixIntel::bond_init_check()
		intel_pair = 1;
		else if (force->pair_match("hybrid", 1) != NULL) {
		_hybrid_nonpair = 1;
		PairHybrid hybrid = (PairHybrid ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i], "/intel") != NULL)
		intel_pair = 1;
		if (_pair_intel_count) intel_pair = 1;
		} else if (force->pair_match("hybrid/overlay", 1) != NULL) {
		_hybrid_nonpair = 1;
		PairHybridOverlay hybrid = (PairHybridOverlay ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i], "/intel") != NULL)
		intel_pair = 1;
		if (_pair_intel_count) intel_pair = 1;
		}

		if (intel_pair == 0)
		@@ -547,16 +538,10 @@ void FixIntel::kspace_init_check()
		intel_pair = 1;
		else if (force->pair_match("hybrid", 1) != NULL) {
		_hybrid_nonpair = 1;
		PairHybrid hybrid = (PairHybrid ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i], "/intel") != NULL)
		intel_pair = 1;
		if (_pair_intel_count) intel_pair = 1;
		} else if (force->pair_match("hybrid/overlay", 1) != NULL) {
		_hybrid_nonpair = 1;
		PairHybridOverlay hybrid = (PairHybridOverlay ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i], "/intel") != NULL)
		intel_pair = 1;
		if (_pair_intel_count) intel_pair = 1;
		}

		if (intel_pair == 0)

src/USER-INTEL/fix_intel.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -101,7 +101,7 @@ class FixIntel : public Fix {
		IntelBuffers<double,double> *_double_buffers;

		int _precision_mode, _nthreads, _nbor_pack_width, _three_body_neighbor;
		int _pair_hybrid_flag;
		int _pair_intel_count, _pair_hybrid_flag;
		// These should be removed in subsequent update w/ simpler hybrid arch
		int _pair_hybrid_zero, _hybrid_nonpair, _zero_master;

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