C3 JT 041420 (677f5cc9) · Commits · 郑智淋 / lammps

src/KOKKOS/min_cg_kokkos.cpp

+10 −2

Original line number	Diff line number	Diff line
		@@ -19,6 +19,7 @@
		#include "timer.h"
		#include "atom_kokkos.h"
		#include "atom_masks.h"
		#include "error.h"
		#include "fix_minimize_kokkos.h"

		using namespace LAMMPS_NS;
		@@ -42,7 +43,7 @@ MinCGKokkos::MinCGKokkos(LAMMPS *lmp) : MinLineSearchKokkos(lmp)
		int MinCGKokkos::iterate(int maxiter)
		{
		int fail,ntimestep;
		double beta,gg,dot[2],dotall[2];
		double beta,gg,dot[2],dotall[2],fdotf;

		fix_minimize_kk->k_vectors.sync<LMPDeviceType>();
		fix_minimize_kk->k_vectors.modify<LMPDeviceType>();
		@@ -111,7 +112,14 @@ int MinCGKokkos::iterate(int maxiter)
		dot[1] = sdot.d1;
		MPI_Allreduce(dot,dotall,2,MPI_DOUBLE,MPI_SUM,world);

		if (dotall[0] < update->ftol*update->ftol) return FTOL;
		fdotf = 0.0;
		if (update->ftol > 0.0) {
		if (normstyle == MAX) fdotf = fnorm_max(); // max force norm
		else if (normstyle == INF) fdotf = fnorm_inf(); // infinite force norm
		else if (normstyle == TWO) fdotf = dotall[0]; // same as fnorm_sqr(), Euclidean force 2-norm
		else error->all(FLERR,"Illegal min_modify command");
		if (fdotf < update->ftol*update->ftol) return FTOL;
		}

		// update new search direction h from new f = -Grad(x) and old g
		// this is Polak-Ribieri formulation

src/KOKKOS/min_kokkos.cpp

+28 −3

Original line number	Diff line number	Diff line
		@@ -236,7 +236,7 @@ void MinKokkos::setup(int flag)

		einitial = ecurrent;
		fnorm2_init = sqrt(fnorm_sqr());
		fnorminf_init = fnorm_inf();
		fnorminf_init = sqrt(fnorm_inf());
		}

		/* ----------------------------------------------------------------------
		@@ -345,7 +345,7 @@ void MinKokkos::setup_minimal(int flag)

		einitial = ecurrent;
		fnorm2_init = sqrt(fnorm_sqr());
		fnorminf_init = fnorm_inf();
		fnorminf_init = sqrt(fnorm_inf());
		}

		/* ----------------------------------------------------------------------
		@@ -620,7 +620,7 @@ double MinKokkos::fnorm_inf()
		auto l_fvec = fvec;

		Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_inf) {
		local_norm_inf = MAX(fabs(l_fvec[i]),local_norm_inf);
		local_norm_inf = MAX(l_fvec[i]*l_fvec[i],local_norm_inf);
		},Kokkos::Max<double>(local_norm_inf));
		}

		@@ -629,3 +629,28 @@ double MinKokkos::fnorm_inf()

		return norm_inf;
		}

		/* ----------------------------------------------------------------------
		compute and return \|\|force\|\|_max (inf norm per-vector)
		------------------------------------------------------------------------- */

		double MinKokkos::fnorm_max()
		{

		double local_norm_max = 0.0;
		{
		// local variables for lambda capture

		auto l_fvec = fvec;

		Kokkos::parallel_reduce(nvec, LAMMPS_LAMBDA(int i, double& local_norm_max) {
		double fdotf = l_fvec[i]l_fvec[i]+l_fvec[i+1]l_fvec[i+1]+l_fvec[i+2]*l_fvec[i+2];
		local_norm_max = MAX(fdotf,local_norm_max);
		},Kokkos::Max<double>(local_norm_max));
		}

		double norm_max = 0.0;
		MPI_Allreduce(&local_norm_max,&norm_max,1,MPI_DOUBLE,MPI_MAX,world);

		return norm_max;
		}

src/KOKKOS/min_kokkos.h

+1 −0

Original line number	Diff line number	Diff line
		@@ -29,6 +29,7 @@ class MinKokkos : public Min {
		void run(int);
		double fnorm_sqr();
		double fnorm_inf();
		double fnorm_max();

		virtual void init_style() {}
		virtual void setup_style() = 0;

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