pair_kim - no need to comm vatom() values (9962f941) · Commits · 郑智淋 / lammps

src/KIM/pair_kim.cpp

+5 −81

Original line number	Diff line number	Diff line
		@@ -476,8 +476,8 @@ void PairKIM::init_style()

		}

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

		// request full neighbor
		for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
		@@ -543,9 +543,7 @@ int PairKIM::pack_reverse_comm(int n, int first, double *buf)

		m = 0;
		last = first + n;
		if ((kim_model_support_for_forces != notSupported) &&
		((vflag_atom == 0) \|\|
		(kim_model_support_for_particleVirial == notSupported)))
		if (kim_model_support_for_forces != notSupported)
		{
		for (i = first; i < last; i++)
		{
		@@ -555,42 +553,6 @@ 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;
		}
		@@ -606,9 +568,7 @@ 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) &&
		((vflag_atom == 0) \|\|
		(kim_model_support_for_particleVirial == notSupported)))
		if (kim_model_support_for_forces != notSupported)
		{
		for (i = 0; i < n; i++)
		{
		@@ -618,42 +578,6 @@ 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

		@@ -875,7 +799,7 @@ void PairKIM::set_argument_pointers()
		}
		else if (kim_model_support_for_particleVirial != notSupported)
		{
		kimerror = kimerror \|\| pargs->SetArgumentPointer(partialParticleEnergy,
		kimerror = kimerror \|\| pargs->SetArgumentPointer(partialParticleVirial,
		&(vatom[0][0]));
		}

Admin message