Revert "pair_kim - no need to comm vatom() values" (762a4b97) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+81 −5

Original line number	Diff line number	Diff line
		@@ -486,8 +486,8 @@ void PairKIM::init_style()

		}

		// make sure comm_reverse expects (at most) 3 values when newton is off
		if (!lmps_using_newton) comm_reverse_off = 3;
		// make sure comm_reverse expects (at most) 9 values when newton is off
		if (!lmps_using_newton) comm_reverse_off = 9;

		// request full neighbor
		for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
		@@ -553,7 +553,9 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)

		m = 0;
		last = first + n;
		if (kim_model_support_for_forces != notSupported)
		if ((kim_model_support_for_forces != notSupported) &&
		((vflag_atom == 0) \|\|
		(kim_model_support_for_particleVirial == notSupported)))
		{
		for (i = first; i < last; i++)
		{
		@@ -563,6 +565,42 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)
		}
		return m;
		}
		else if ((kim_model_support_for_forces != notSupported) &&
		(vflag_atom == 1) &&
		(kim_model_support_for_particleVirial != notSupported))
		{
		double *va=&(vatom[0][0]);
		for (i = first; i < last; i++)
		{
		buf[m++] = fp[3*i+0];
		buf[m++] = fp[3*i+1];
		buf[m++] = fp[3*i+2];

		buf[m++] = va[6*i+0];
		buf[m++] = va[6*i+1];
		buf[m++] = va[6*i+2];
		buf[m++] = va[6*i+3];
		buf[m++] = va[6*i+4];
		buf[m++] = va[6*i+5];
		}
		return m;
		}
		else if ((kim_model_support_for_forces == notSupported) &&
		(vflag_atom == 1) &&
		(kim_model_support_for_particleVirial != notSupported))
		{
		double *va=&(vatom[0][0]);
		for (i = first; i < last; i++)
		{
		buf[m++] = va[6*i+0];
		buf[m++] = va[6*i+1];
		buf[m++] = va[6*i+2];
		buf[m++] = va[6*i+3];
		buf[m++] = va[6*i+4];
		buf[m++] = va[6*i+5];
		}
		return m;
		}
		else
		return 0;
		}
		@@ -578,7 +616,9 @@ void PairKIM::unpack_reverse_comm(int n, int list, double buf)
		fp = &(atom->f[0][0]);

		m = 0;
		if (kim_model_support_for_forces != notSupported)
		if ((kim_model_support_for_forces != notSupported) &&
		((vflag_atom == 0) \|\|
		(kim_model_support_for_particleVirial == notSupported)))
		{
		for (i = 0; i < n; i++)
		{
		@@ -588,6 +628,42 @@ void PairKIM::unpack_reverse_comm(int n, int list, double buf)
		fp[3*j+2]+= buf[m++];
		}
		}
		else if ((kim_model_support_for_forces != notSupported) &&
		(vflag_atom == 1) &&
		(kim_model_support_for_particleVirial != notSupported))
		{
		double *va=&(vatom[0][0]);
		for (i = 0; i < n; i++)
		{
		j = list[i];
		fp[3*j+0]+= buf[m++];
		fp[3*j+1]+= buf[m++];
		fp[3*j+2]+= buf[m++];

		va[j*6+0]+=buf[m++];
		va[j*6+1]+=buf[m++];
		va[j*6+2]+=buf[m++];
		va[j*6+3]+=buf[m++];
		va[j*6+4]+=buf[m++];
		va[j*6+5]+=buf[m++];
		}
		}
		else if ((kim_model_support_for_forces == notSupported) &&
		(vflag_atom == 1) &&
		(kim_model_support_for_particleVirial != notSupported))
		{
		double *va=&(vatom[0][0]);
		for (i = 0; i < n; i++)
		{
		j = list[i];
		va[j*6+0]+=buf[m++];
		va[j*6+1]+=buf[m++];
		va[j*6+2]+=buf[m++];
		va[j*6+3]+=buf[m++];
		va[j*6+4]+=buf[m++];
		va[j*6+5]+=buf[m++];
		}
		}
		else
		;// do nothing

		@@ -809,7 +885,7 @@ void PairKIM::set_argument_pointers()
		}
		else if (kim_model_support_for_particleVirial != notSupported)
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(partialParticleVirial,
		kimerror = kimerror \|\| pargs->SetArgumentPointer(partialParticleEnergy,
		&(vatom[0][0]));
		}

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