Merge pull request #1 from akohlmey/tagint-issue (67bed8e8) · Commits · 郑智淋 / lammps

src/KOKKOS/angle_charmm_kokkos.cpp

+0 −3

Original line number	Diff line number	Diff line
		@@ -84,9 +84,6 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}
		}

		if (eflag \|\| vflag) atomKK->modified(execution_space,datamask_modify);
		else atomKK->modified(execution_space,F_MASK);

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		neighborKK->k_anglelist.template sync<DeviceType>();

+0 −3

Original line number	Diff line number	Diff line
		@@ -85,13 +85,10 @@ void BondFENEKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_vatom = k_vatom.d_view;
		}

		atomKK->sync(execution_space,datamask_read);
		k_k.template sync<DeviceType>();
		k_r0.template sync<DeviceType>();
		k_epsilon.template sync<DeviceType>();
		k_sigma.template sync<DeviceType>();
		if (eflag \|\| vflag) atomKK->modified(execution_space,datamask_modify);
		else atomKK->modified(execution_space,F_MASK);

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();

+0 −5

Original line number	Diff line number	Diff line
		@@ -98,11 +98,6 @@ void DihedralCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		}
		}


		//atomKK->sync(execution_space,datamask_read);
		if (eflag \|\| vflag) atomKK->modified(execution_space,datamask_modify);
		else atomKK->modified(execution_space,F_MASK);

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();
		q = atomKK->k_q.view<DeviceType>();

+0 −3

Original line number	Diff line number	Diff line
		@@ -85,13 +85,10 @@ void DihedralOPLSKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
		d_vatom = k_vatom.d_view;
		}

		atomKK->sync(execution_space,datamask_read);
		k_k1.template sync<DeviceType>();
		k_k2.template sync<DeviceType>();
		k_k3.template sync<DeviceType>();
		k_k4.template sync<DeviceType>();
		if (eflag \|\| vflag) atomKK->modified(execution_space,datamask_modify);
		else atomKK->modified(execution_space,F_MASK);

		x = atomKK->k_x.view<DeviceType>();
		f = atomKK->k_f.view<DeviceType>();

+5 −5

Original line number	Diff line number	Diff line
		@@ -387,7 +387,7 @@ KOKKOS_INLINE_FUNCTION
		void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const bool &final) const
		{
		const int i = d_ilist[ii];
		int j,jj,jtag,jtype,flag;
		int j,jj,jtype,flag;

		if (mask[i] & groupbit) {

		@@ -395,7 +395,7 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
		const X_FLOAT ytmp = x(i,1);
		const X_FLOAT ztmp = x(i,2);
		const int itype = type(i);
		const int itag = tag(i);
		const tagint itag = tag(i);
		const int jnum = d_numneigh[i];
		if (final)
		d_firstnbr[i] = m_fill;
		@@ -403,7 +403,6 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
		for (jj = 0; jj < jnum; jj++) {
		j = d_neighbors(i,jj);
		j &= NEIGHMASK;

		jtype = type(j);

		const X_FLOAT delx = x(j,0) - xtmp;
		@@ -411,10 +410,11 @@ void FixQEqReaxKokkos<DeviceType>::compute_h_item(int ii, int &m_fill, const boo
		const X_FLOAT delz = x(j,2) - ztmp;

		if (neighflag != FULL) {
		const tagint jtag = tag(j);
		flag = 0;
		if (j < nlocal) flag = 1;
		else if (tag[i] < tag[j]) flag = 1;
		else if (tag[i] == tag[j]) {
		else if (itag < jtag) flag = 1;
		else if (itag == jtag) {
		if (delz > SMALL) flag = 1;
		else if (fabs(delz) < SMALL) {
		if (dely > SMALL) flag = 1;