restore lost changes to fix gpu from upstream (601746b5) · Commits · 郑智淋 / lammps

src/GPU/fix_gpu.cpp

+6 −10

Original line number	Diff line number	Diff line
		@@ -30,6 +30,7 @@
		#include "neighbor.h"
		#include "citeme.h"
		#include "error.h"
		#include "utils.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -231,21 +232,16 @@ void FixGPU::init()

		// make sure fdotr virial is not accumulated multiple times

		if (force->pair_match("hybrid",1) != NULL) {
		if (force->pair_match("^hybrid",0) != NULL) {
		PairHybrid hybrid = (PairHybrid ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i],"/gpu")==NULL)
		force->pair->no_virial_fdotr_compute = 1;
		} else if (force->pair_match("hybrid/overlay",1) != NULL) {
		PairHybridOverlay hybrid = (PairHybridOverlay ) force->pair;
		for (int i = 0; i < hybrid->nstyles; i++)
		if (strstr(hybrid->keywords[i],"/gpu")==NULL)
		if (!utils::strmatch(hybrid->keywords[i],"/gpu$"))
		force->pair->no_virial_fdotr_compute = 1;
		}

		// rRESPA support

		if (strstr(update->integrate_style,"respa"))
		if (utils::strmatch(update->integrate_style,"^respa"))
		_nlevels_respa = ((Respa *) update->integrate)->nlevels;
		}

		@@ -276,7 +272,7 @@ void FixGPU::min_setup(int vflag)

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

		void FixGPU::post_force(int vflag)
		void FixGPU::post_force(int /* vflag */)
		{
		if (!force->pair) return;

		@@ -308,7 +304,7 @@ void FixGPU::min_post_force(int vflag)

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

		void FixGPU::post_force_respa(int vflag, int ilevel, int iloop)
		void FixGPU::post_force_respa(int vflag, int /* ilevel /, int / iloop */)
		{
		post_force(vflag);
		}

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