restore support for triclinic cells with pppm/intel by calling the... (92462953) · Commits · 郑智淋 / lammps

src/USER-INTEL/pppm_intel.cpp

+33 −22

Original line number	Diff line number	Diff line
		@@ -60,7 +60,6 @@ enum{FORWARD_IK,FORWARD_AD,FORWARD_IK_PERATOM,FORWARD_AD_PERATOM};
		PPPMIntel::PPPMIntel(LAMMPS *lmp) : PPPM(lmp)
		{
		suffix_flag \|= Suffix::INTEL;
		triclinic_support = 0;

		order = 7; //sets default stencil size to 7

		@@ -209,6 +208,12 @@ void PPPMIntel::compute_first(int eflag, int vflag)

		// find grid points for all my particles
		// map my particle charge onto my local 3d density grid
		// optimized versions can only be used for orthogonal boxes

		if (triclinic) {
		PPPM::particle_map();
		PPPM::make_rho();
		} else {

		if (fix->precision() == FixIntel::PREC_MODE_MIXED) {
		particle_map<float,double>(fix->get_mixed_buffers());
		@@ -220,6 +225,7 @@ void PPPMIntel::compute_first(int eflag, int vflag)
		particle_map<float,float>(fix->get_single_buffers());
		make_rho<float,float>(fix->get_single_buffers());
		}
		}

		// all procs communicate density values from their ghost cells
		// to fully sum contribution in their 3d bricks
		@@ -259,7 +265,11 @@ void PPPMIntel::compute_second(int /eflag/, int /vflag/)
		int i,j;

		// calculate the force on my particles
		// optimized versions can only be used for orthogonal boxes

		if (triclinic) {
		PPPM::fieldforce();
		} else {
		if (differentiation_flag == 1) {
		if (fix->precision() == FixIntel::PREC_MODE_MIXED)
		fieldforce_ad<float,double>(fix->get_mixed_buffers());
		@@ -275,6 +285,7 @@ void PPPMIntel::compute_second(int /eflag/, int /vflag/)
		else
		fieldforce_ik<float,float>(fix->get_single_buffers());
		}
		}

		// extra per-atom energy/virial communication