提交: d5aaabf08476d189af41a0424e72174b0f903285 - MolDS (git)

Commit MetaInfo

• 修訂: d5aaabf08476d189af41a0424e72174b0f903285 (tree)
• 時間: 2013-07-12 10:51:39
• 作者: Mikiya Fujii <mikiya.fujii@gmai...>
• Commiter: Mikiya Fujii

Log Message

Makefir for GNU is updated. #31588

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/mpi-cis@1383 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: src/Makefile_GNU
• modified: src/wrappers/Blas.cpp
• modified: src/wrappers/Lapack.cpp

差異

--- a/src/Makefile_GNU
+++ b/src/Makefile_GNU
@@ -17,26 +17,29 @@
 #// You should have received a copy of the GNU General Public License      // 
 #// along with MolDS.  If not, see <http://www.gnu.org/licenses/>.         // 
 #//************************************************************************//
-CC = g++
-LIBS =  -lpthread
+CC = mpicxx
 CFLAGS = -O0
 override CFLAGS += -fopenmp
 BOOST_TOP_DIR = /usr/local/boost/
 BOOST_INC_DIR = $(BOOST_TOP_DIR)include/
+BOOST_LIB_DIR = $(BOOST_TOP_DIR)lib/
+BOOST_LIBS    = -lboost_mpi
 OPENBLAS_TOP_DIR = /usr/local/openblas/
 OPENBLAS_INC_DIR = $(OPENBLAS_TOP_DIR)include/
 OPENBLAS_LIB_DIR = $(OPENBLAS_TOP_DIR)lib/
-OPENBLAS_LIBS = -lopenblas
+OPENBLAS_LIBS    = -lopenblas
+LIBSBASE = -lpthread
+LIBS = $(LIBSBASE) $(BOOST_LIBS) $(OPENBLAS_LIBS)
 EXENAME = MolDS.out
 DEPFILE = obj/objfile.dep
 LDFLAGS =
 
-ALL_CPP_FILES = Main.cpp base/MolDSException.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/Enums.cpp base/MathUtilities.cpp base/MallocerFreer.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp base/factories/OptimizerFactory.cpp  base/MolDS.cpp
-ALL_HEAD_FILES = base/PrintController.h base/MolDSException.h base/Uncopyable.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/Enums.h base/MathUtilities.h base/MallocerFreer.h base/EularAngle.h base/Parameters.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/RealSphericalHarmonicsIndex.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h base/factories/OptimizerFactory.h base/MolDS.h
-ALL_OBJ_FILES = obj/Main.o obj/MolDSException.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/Enums.o obj/MathUtilities.o obj/MallocerFreer.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/OptimizerFactory.o obj/MolDS.o
+ALL_CPP_FILES  = Main.cpp mpi/MpiProcess.cpp base/MolDSException.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/Enums.cpp base/MathUtilities.cpp base/MallocerFreer.cpp base/EularAngle.cpp base/Parameters.cpp base/atoms/Atom.cpp base/atoms/Hatom.cpp base/atoms/Liatom.cpp base/atoms/Catom.cpp base/atoms/Natom.cpp base/atoms/Oatom.cpp base/atoms/Satom.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.cpp base/RealSphericalHarmonicsIndex.cpp base/loggers/MOLogger.cpp base/loggers/DensityLogger.cpp base/loggers/HoleDensityLogger.cpp base/loggers/ParticleDensityLogger.cpp cndo/Cndo2.cpp indo/Indo.cpp zindo/ZindoS.cpp mndo/Mndo.cpp am1/Am1.cpp am1/Am1D.cpp pm3/Pm3.cpp pm3/Pm3D.cpp pm3/Pm3Pddg.cpp base/factories/ElectronicStructureFactory.cpp md/MD.cpp mc/MC.cpp rpmd/RPMD.cpp nasco/NASCO.cpp optimization/Optimizer.cpp optimization/ConjugateGradient.cpp optimization/SteepestDescent.cpp optimization/BFGS.cpp base/factories/OptimizerFactory.cpp  base/MolDS.cpp
+ALL_HEAD_FILES = base/Uncopyable.h mpi/MpiProcess.h base/PrintController.h base/MolDSException.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/Enums.h base/MathUtilities.h base/MallocerFreer.h base/EularAngle.h base/Parameters.h base/atoms/Atom.h base/atoms/Hatom.h base/atoms/Liatom.h base/atoms/Catom.h base/atoms/Natom.h base/atoms/Oatom.h base/atoms/Satom.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.h base/RealSphericalHarmonicsIndex.h base/loggers/MOLogger.h base/loggers/DensityLogger.h base/loggers/HoleDensityLogger.h base/loggers/ParticleDensityLogger.h base/ElectronicStructure.h cndo/Cndo2.h cndo/ReducedOverlapAOsParameters.h indo/Indo.h zindo/ZindoS.h mndo/Mndo.h am1/Am1.h am1/Am1D.h pm3/Pm3.h pm3/Pm3D.h pm3/Pm3Pddg.h base/factories/ElectronicStructureFactory.h md/MD.h mc/MC.h rpmd/RPMD.h nasco/NASCO.h optimization/Optimizer.h optimization/ConjugateGradient.h optimization/SteepestDescent.h optimization/BFGS.h base/factories/OptimizerFactory.h base/MolDS.h
+ALL_OBJ_FILES  = obj/MpiProcess.o obj/Main.o obj/MolDSException.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/Enums.o obj/MathUtilities.o obj/MallocerFreer.o obj/EularAngle.o obj/Parameters.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.o obj/RealSphericalHarmonicsIndex.o obj/MOLogger.o obj/DensityLogger.o obj/HoleDensityLogger.o obj/ParticleDensityLogger.o obj/Cndo2.o obj/Indo.o obj/ZindoS.o obj/Mndo.o obj/Am1.o obj/Am1D.o obj/Pm3.o obj/Pm3D.o obj/Pm3Pddg.o obj/ElectronicStructureFactory.o obj/MD.o obj/MC.o obj/RPMD.o obj/NASCO.o obj/Optimizer.o obj/ConjugateGradient.o obj/SteepestDescent.o obj/BFGS.o obj/OptimizerFactory.o obj/MolDS.o
 
 $(EXENAME): $(ALL_OBJ_FILES)
-	$(CC) -o $@ $(LDFLAGS) -Wl,-rpath=$(OPENBLAS_LIB_DIR) $(ALL_OBJ_FILES) -L$(OPENBLAS_LIB_DIR) $(LIBS) $(OPENBLAS_LIBS)
+	$(CC) -o $@ $(LDFLAGS) -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR) $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS)
 
 -include $(DEPFILE)
 

--- a/src/wrappers/Blas.cpp
+++ b/src/wrappers/Blas.cpp
@@ -25,17 +25,19 @@
 #include<string>
 #include<stdexcept>
 #include<boost/format.hpp>
-#ifdef __INTEL_COMPILER
-#include"mkl.h"
-#else
-#include"cblas.h"
-#endif
 #include"../base/Uncopyable.h"
 #include"../mpi/MpiProcess.h"
 #include"../base/PrintController.h"
 #include"../base/MolDSException.h"
 #include"../base/MallocerFreer.h"
 #include"Blas.h"
+
+#ifdef __INTEL_COMPILER
+#include"mkl.h"
+#else
+#include"cblas.h"
+#endif
+
 using namespace std;
 using namespace MolDS_base;
 

--- a/src/wrappers/Lapack.cpp
+++ b/src/wrappers/Lapack.cpp
@@ -24,6 +24,12 @@
 #include<string>
 #include<stdexcept>
 #include<boost/format.hpp>
+#include"../base/Uncopyable.h"
+#include"../mpi/MpiProcess.h"
+#include"../base/PrintController.h"
+#include"../base/MolDSException.h"
+#include"Lapack.h"
+
 #ifdef __INTEL_COMPILER
 #include"mkl.h"
 #else
@@ -34,11 +40,6 @@
 #endif
 #include"lapacke.h"
 #endif
-#include"../base/Uncopyable.h"
-#include"../mpi/MpiProcess.h"
-#include"../base/PrintController.h"
-#include"../base/MolDSException.h"
-#include"Lapack.h"
 
 #ifdef __INTEL_COMPILER
 #define MOLDS_LAPACK_malloc(a,b) mkl_malloc(a,b)