refactor fix for detecting intel pair styles in hybrid pair styles (f8ad7cc9) · Commits · 郑智淋 / lammps

src/USER-INTEL/fix_intel.cpp

+19 −5

Original line number	Diff line number	Diff line
		@@ -16,6 +16,7 @@
		Anupama Kurpad (Intel) - Host Affinitization
		------------------------------------------------------------------------- */

		#include "fix_intel.h"
		#include "comm.h"
		#include "error.h"
		#include "force.h"
		@@ -27,7 +28,7 @@
		#include "timer.h"
		#include "universe.h"
		#include "update.h"
		#include "fix_intel.h"
		#include "utils.h"

		#include <cstring>
		#include <cstdlib>
		@@ -391,6 +392,20 @@ void FixIntel::setup_pre_reverse(int eflag, int vflag)

		/* ---------------------------------------------------------------------- */

		bool FixIntel::pair_hybrid_check()
		{
		PairHybrid ph = (PairHybrid )force->pair;
		bool has_intel = false;
		int nstyles = ph->nstyles;

		for (int i = 0; i < nstyles; ++i)
		if (ph->styles[i]->suffix_flag & Suffix::INTEL) has_intel = true;

		return has_intel;
		}

		/* ---------------------------------------------------------------------- */

		void FixIntel::pair_init_check(const bool cdmessage)
		{
		#ifdef INTEL_VMASK
		@@ -510,9 +525,9 @@ void FixIntel::bond_init_check()
		int intel_pair = 0;
		if (force->pair_match("/intel$", 0) != NULL)
		intel_pair = 1;
		else if (force->pair_match("^hybrid", 1) != NULL) {
		else if (force->pair_match("^hybrid", 0) != NULL) {
		_hybrid_nonpair = 1;
		if (_pair_intel_count) intel_pair = 1;
		if (pair_hybrid_check()) intel_pair = 1;
		}

		if (intel_pair == 0)
		@@ -529,8 +544,7 @@ void FixIntel::kspace_init_check()
		intel_pair = 1;
		else if (force->pair_match("^hybrid", 0) != NULL) {
		_hybrid_nonpair = 1;
		pair_init_check(); // need to run this here explicitly, since pair->init() was not run yet.
		if (_pair_intel_count) intel_pair = 1;
		if (pair_hybrid_check()) intel_pair = 1;
		}

		if (intel_pair == 0)

src/USER-INTEL/fix_intel.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -46,6 +46,7 @@ class FixIntel : public Fix {
		inline void min_setup(int in) { setup(in); }
		void setup_pre_reverse(int eflag = 0, int vflag = 0);

		bool pair_hybrid_check();
		void pair_init_check(const bool cdmessage=false);
		void bond_init_check();
		void kspace_init_check();

src/pair.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -26,6 +26,7 @@ class Pair : protected Pointers {
		friend class DihedralCharmm;
		friend class DihedralCharmmOMP;
		friend class FixGPU;
		friend class FixIntel;
		friend class FixOMP;
		friend class ThrOMP;
		friend class Info;

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