Merge branch 'atpesc2024' into 'master' (44affb8a) · Commits · Giacomo Mulas / NP_TMcode

.gitlab-ci.yml

+1 −1

Original line number	Diff line number	Diff line
		@@ -143,7 +143,7 @@ building_stage:
		- cat /etc/os-release
		- cd build
		- echo "Configuring with default compilers (MAGMA disabled)..."
		- ./configure --without-magma
		- ./configure --without-magma --disable-offload
		- make clean
		- echo "Building the default configuration..."
		- make -j

build/Makefile.in

+1 −0

Original line number	Diff line number	Diff line
		@@ -502,6 +502,7 @@ OBJDUMP = @OBJDUMP@
		OBJEXT = @OBJEXT@
		OFFLOADFLAGS = @OFFLOADFLAGS@
		OMPFLAGS = @OMPFLAGS@
		OPTFLAGS = @OPTFLAGS@
		OTOOL = @OTOOL@
		OTOOL64 = @OTOOL64@
		PACKAGE = @PACKAGE@

build/configure

+32 −1

Original line number	Diff line number	Diff line
		@@ -663,6 +663,7 @@ MAGMALDFLAGS
		MAGMAFLAGS
		LAPACKLDFLAGS
		LAPACKFLAGS
		OPTFLAGS
		OMPFLAGS
		OFFLOADFLAGS
		BUILDFORTRAN_FALSE
		@@ -816,6 +817,7 @@ enable_libtool_lock
		enable_fortran
		enable_offload
		enable_openmp
		enable_optimize
		with_lapack
		with_magma
		enable_nvtx
		@@ -1481,6 +1483,7 @@ Optional Features:
		--enable-offload enable target offloading (requires g++ version >=
		13) [default=auto]
		--enable-openmp enable OpneMP multi-threading [default=yes]
		--enable-optimize=LEVEL use optimization level LEVEL [default=3]
		--enable-nvtx use NVTX profiling [default=no]

		Optional Packages:
		@@ -25062,6 +25065,34 @@ esac
		fi


		# Check whether --enable-optimize was given.
		if test ${enable_optimize+y}
		then :
		enableval=$enable_optimize;
		if test "x$enableval" = "x0"; then
		OPTFLAGS="-O0"

		elif test "x$enableval" = "x1"; then
		OPTFLAGS="-O1"

		elif test "x$enableval" = "x2"; then
		OPTFLAGS="-O2"

		elif test "x$enableval" = "x3"; then
		OPTFLAGS="-O3"

		else
		as_fn_error $? "Invalid optimization flag!" "$LINENO" 5
		fi

		else case e in #(
		e) OPTFLAGS="-O3"

		;;
		esac
		fi



		# Check whether --with-lapack was given.
		if test ${with_lapack+y}
		@@ -25332,7 +25363,7 @@ else case e in #(
		;;
		esac
		fi
		CXXFLAGS="$CLANGFLAGS -O3 -ggdb $OFFLOADFLAGS $USER_INCLUDE -I$HDF5_INCLUDE $OMPFLAGS $MPIFLAGS $LAPACKFLAGS $MAGMAFLAGS $NVTXFLAGS"
		CXXFLAGS="$CLANGFLAGS $OPTFLAGS -ggdb $OFFLOADFLAGS $USER_INCLUDE -I$HDF5_INCLUDE $OMPFLAGS $MPIFLAGS $LAPACKFLAGS $MAGMAFLAGS $NVTXFLAGS"
		SUBDIRS="cluster libnptm sphere testing trapping"

		# Generate the output

build/configure.ac

+20 −1

Original line number	Diff line number	Diff line
		@@ -322,6 +322,25 @@ AC_ARG_ENABLE(
		]
		)

		AC_ARG_ENABLE(
		[optimize],
		[AS_HELP_STRING([--enable-optimize=LEVEL], [use optimization level LEVEL [default=3]])],
		[
		if test "x$enableval" = "x0"; then
		AC_SUBST([OPTFLAGS], ["-O0"])
		elif test "x$enableval" = "x1"; then
		AC_SUBST([OPTFLAGS], ["-O1"])
		elif test "x$enableval" = "x2"; then
		AC_SUBST([OPTFLAGS], ["-O2"])
		elif test "x$enableval" = "x3"; then
		AC_SUBST([OPTFLAGS], ["-O3"])
		else
		AC_MSG_ERROR([Invalid optimization flag!])
		fi
		],
		[AC_SUBST([OPTFLAGS], ["-O3"])]
		)

		AC_ARG_WITH(
		[lapack],
		[AS_HELP_STRING([--with-lapack], [use LAPACK @<:@default=auto@:>@])],
		@@ -444,7 +463,7 @@ AS_IF(
		[AC_SUBST([OMPFLAGS], [""])],
		[AC_SUBST([OMPFLAGS], [$OMPFLAGS])]
		)
		CXXFLAGS="$CLANGFLAGS -O3 -ggdb $OFFLOADFLAGS $USER_INCLUDE -I$HDF5_INCLUDE $OMPFLAGS $MPIFLAGS $LAPACKFLAGS $MAGMAFLAGS $NVTXFLAGS"
		CXXFLAGS="$CLANGFLAGS $OPTFLAGS -ggdb $OFFLOADFLAGS $USER_INCLUDE -I$HDF5_INCLUDE $OMPFLAGS $MPIFLAGS $LAPACKFLAGS $MAGMAFLAGS $NVTXFLAGS"
		SUBDIRS="cluster libnptm sphere testing trapping"

		# Generate the output

src/cluster/cluster.cpp

+8 −3

Original line number	Diff line number	Diff line
		@@ -681,6 +681,7 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf
		int jwtm = gconf->jwtm;
		np_int ndit = 2 * nsph * cid->c4->nlim;
		int isq, ibf;
		int last_configuration;

		#ifdef USE_NVTX
		nvtxRangePush("Prepare matrix calculation");
		@@ -710,6 +711,7 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf
		return jer;
		// break; // rewrite this to go to the end of the function, to free locally allocated variables and return jer
		}
		last_configuration = 0;
		for (int i132 = 1; i132 <= nsph; i132++) {
		int iogi = cid->c1->iog[i132 - 1];
		if (iogi != i132) {
		@@ -718,7 +720,8 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf
		cid->c1->rei[l123 - 1][i132 - 1] = cid->c1->rei[l123 - 1][iogi - 1];
		} // l123 loop
		} else {
		int nsh = cid->c1->nshl[i132 - 1];
		last_configuration++;
		int nsh = cid->c1->nshl[last_configuration - 1];
		int ici = (nsh + 1) / 2;
		if (idfc == 0) {
		for (int ic = 0; ic < ici; ic++)
		@@ -732,7 +735,7 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf
		if (nsh % 2 == 0) cid->c2->dc0[ici] = exdc;
		dme(
		cid->c4->li, i132, npnt, npntts, vkarg, exdc, exri,
		cid->c1, cid->c2, jer, lcalc, cid->arg
		cid->c1, cid->c2, jer, lcalc, cid->arg, last_configuration
		);
		if (jer != 0) {
		sprintf(virtual_line, " STOP IN DME\n");
		@@ -813,16 +816,18 @@ int cluster_jxi488_cycle(int jxi488, ScattererConfiguration *sconf, GeometryConf
		sprintf(virtual_line, " SPHERES; LMX=LI\n");
		output->append_line(virtual_line);
		}
		last_configuration = 0;
		for (int i170 = 1; i170 <= nsph; i170++) {
		if (cid->c1->iog[i170 - 1] >= i170) {
		int i = i170 - 1;
		last_configuration++;
		double albeds = cid->c1->sscs[i] / cid->c1->sexs[i];
		cid->c1->sqscs[i] *= cid->sqsfi;
		cid->c1->sqabs[i] *= cid->sqsfi;
		cid->c1->sqexs[i] *= cid->sqsfi;
		sprintf(virtual_line, " SPHERE %2d\n", i170);
		output->append_line(virtual_line);
		if (cid->c1->nshl[i] != 1) {
		if (cid->c1->nshl[last_configuration - 1] != 1) {
		sprintf(virtual_line, " SIZE=%15.7lE\n", cid->c2->vsz[i]);
		output->append_line(virtual_line);
		} else { // label 162