| Revisão | 73cd708f2a6c8b82ade7ff73a84ff5c8110bf8e6 (tree) |
|---|---|
| Hora | 2013-12-25 17:03:52 |
| Autor | Mikiya Fujii <mikiya.fujii@gmai...> |
| Commiter | Mikiya Fujii |
revert to r1593
git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1597 1136aad2-a195-0410-b898-f5ea1d11b9d8
doc/README.txt (diff)
src/Makefile (diff) src/Makefile_GNU (diff)| @@ -23,9 +23,8 @@ | ||
| 23 | 23 | |
| 24 | 24 | |
| 25 | 25 | MolDS ("Mol"ecular "D"ynamics "S"imulation package) ver. 0.4.0 (Under developement) |
| 26 | - Developers: Mikiya Fujii, Ph.D.(project lead), Katsuhiko Nishimra, and Michihiro Okuyama, Ph.D.. | |
| 27 | - Other contributors: Michael Banck | |
| 28 | - Questions and bug reports: molds-dev@lists.sourceforge.jp | |
| 26 | + developed by Mikiya Fujii, Ph.D., Katsuhiko Nishimra, and Michihiro Okuyama, Ph.D.. | |
| 27 | + For Questions and bug reports: molds-dev@lists.sourceforge.jp | |
| 29 | 28 | |
| 30 | 29 | |
| 31 | 30 | ============================================================================== |
| @@ -36,23 +36,22 @@ endif | ||
| 36 | 36 | EXENAME = molds |
| 37 | 37 | DEPFILE = obj/objfile.dep |
| 38 | 38 | LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR) |
| 39 | -THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST)) | |
| 40 | 39 | |
| 41 | 40 | ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.cpp base/EularAngle.cpp base/Parameters.cpp base/RealSphericalHarmonicsIndex.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/atoms/mm/EnvironmentalPointCharge.cpp base/factories/AtomFactory.cpp base/Molecule.cpp base/InputParser.cpp base/GTOExpansionSTO.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 optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp |
| 42 | 41 | ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.h base/EularAngle.h base/Parameters.h base/RealSphericalHarmonicsIndex.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/atoms/mm/EnvironmentalPointCharge.h base/factories/AtomFactory.h base/Molecule.h base/InputParser.h base/GTOExpansionSTO.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 optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h |
| 43 | 42 | ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.o obj/EularAngle.o obj/Parameters.o obj/RealSphericalHarmonicsIndex.o obj/Atom.o obj/Hatom.o obj/Liatom.o obj/Catom.o obj/Natom.o obj/Oatom.o obj/Satom.o obj/EnvironmentalPointCharge.o obj/AtomFactory.o obj/Molecule.o obj/InputParser.o obj/GTOExpansionSTO.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/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o |
| 44 | 43 | |
| 45 | -$(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES) | |
| 44 | +$(EXENAME): $(ALL_OBJ_FILES) | |
| 46 | 45 | $(CC) -o $@ $(LDFLAGS) -L$(BOOST_LIB_DIR) $(ALL_OBJ_FILES) $(LIBS) |
| 47 | 46 | |
| 48 | 47 | -include $(DEPFILE) |
| 49 | 48 | |
| 50 | 49 | .PHONY: depend |
| 51 | 50 | depend: |
| 52 | - -rm -f $(DEPFILE) | |
| 53 | - +make -f $(THIS_MAKEFILE) $(DEPFILE) | |
| 51 | + rm $(DEPFILE) | |
| 52 | + +make $(DEPFILE) | |
| 54 | 53 | |
| 55 | -$(DEPFILE): $(THIS_MAKEFILE) $(ALL_CPP_FILES) $(ALL_HEAD_FILES) | |
| 54 | +$(DEPFILE): Makefile | |
| 56 | 55 | $(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($$*\)\.o[ :]*/\1.o : /g' > $(DEPFILE) |
| 57 | 56 | |
| 58 | 57 | $(ALL_OBJ_FILES): |
| @@ -60,6 +59,6 @@ $(ALL_OBJ_FILES): | ||
| 60 | 59 | |
| 61 | 60 | .PHONY: clean |
| 62 | 61 | clean: |
| 63 | - -rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE) | |
| 62 | + rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE) | |
| 64 | 63 | |
| 65 | -all: clean depend $(EXENAME) | |
| 64 | +all: clean $(EXENAME) |
| @@ -33,30 +33,27 @@ LIBS = $(LIBSBASE) $(BOOST_LIBS) $(OPENBLAS_LIBS) | ||
| 33 | 33 | EXENAME = molds |
| 34 | 34 | DEPFILE = obj/objfile.dep |
| 35 | 35 | LDFLAGS = -Wl,-rpath=$(BOOST_LIB_DIR) -Wl,-rpath=$(OPENBLAS_LIB_DIR) |
| 36 | -THIS_MAKEFILE := $(word $(words $(MAKEFILE_LIST)),$(MAKEFILE_LIST)) | |
| 37 | 36 | |
| 38 | 37 | ALL_CPP_FILES = base/Enums.cpp base/PrintController.cpp base/MolDSException.cpp base/MallocerFreer.cpp mpi/MpiProcess.cpp mpi/AsyncCommunicator.cpp wrappers/Blas.cpp wrappers/Lapack.cpp base/Utilities.cpp base/MathUtilities.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/atoms/mm/EnvironmentalPointCharge.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 optimization/GEDIIS.cpp base/factories/OptimizerFactory.cpp base/MolDS.cpp Main.cpp |
| 39 | 38 | ALL_HEAD_FILES = config.h base/Enums.h base/Uncopyable.h base/PrintController.h base/MolDSException.h base/containers/ThreadSafeQueue.h base/MallocerFreer.h mpi/MpiInt.h mpi/MpiProcess.h mpi/AsyncCommunicator.h wrappers/Blas.h wrappers/Lapack.h base/Utilities.h base/MathUtilities.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/atoms/mm/EnvironmentalPointCharge.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 optimization/GEDIIS.h base/factories/OptimizerFactory.h base/MolDS.h |
| 40 | 39 | ALL_OBJ_FILES = obj/Enums.o obj/PrintController.o obj/MolDSException.o obj/MallocerFreer.o obj/MpiProcess.o obj/AsyncCommunicator.o obj/Blas.o obj/Lapack.o obj/Utilities.o obj/MathUtilities.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/EnvironmentalPointCharge.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/GEDIIS.o obj/OptimizerFactory.o obj/MolDS.o obj/Main.o |
| 41 | 40 | |
| 42 | -$(EXENAME): $(DEPFILE) $(ALL_OBJ_FILES) | |
| 41 | +$(EXENAME): $(ALL_OBJ_FILES) | |
| 43 | 42 | $(CC) -o $@ $(LDFLAGS) $(ALL_OBJ_FILES) -L$(BOOST_LIB_DIR) -L$(OPENBLAS_LIB_DIR) $(LIBS) |
| 44 | 43 | |
| 45 | 44 | -include $(DEPFILE) |
| 46 | 45 | |
| 47 | 46 | .PHONY: depend |
| 48 | 47 | depend: |
| 49 | - -rm -f $(DEPFILE) | |
| 50 | - +make -f $(THIS_MAKEFILE) $(DEPFILE) | |
| 48 | + rm $(DEPFILE) | |
| 49 | + +make $(DEPFILE) | |
| 51 | 50 | |
| 52 | -$(DEPFILE): $(THIS_MAKEFILE) $(ALL_CPP_FILES) $(ALL_HEAD_FILES) | |
| 51 | +$(DEPFILE): Makefile_GNU | |
| 53 | 52 | $(CC) -MM $(ALL_CPP_FILES) -I$(BOOST_INC_DIR) -I$(OPENBLAS_INC_DIR) | sed 's/^\([^ ]\)/obj\/\1/g' | sed 's/\($$*\)\.o[ :]*/\1.o : /g' > $(DEPFILE) |
| 54 | - | |
| 55 | 53 | $(ALL_OBJ_FILES): |
| 56 | 54 | $(CC) -I$(BOOST_INC_DIR) -I$(OPENBLAS_INC_DIR) -o $@ $< $(CFLAGS) -c |
| 57 | - | |
| 58 | 55 | .PHONY: clean |
| 59 | 56 | clean: |
| 60 | - -rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE) | |
| 57 | + rm -f $(ALL_OBJ_FILES) $(EXENAME) $(DEPFILE) | |
| 61 | 58 | |
| 62 | -all: clean depend $(EXENAME) | |
| 59 | +all: clean $(EXENAME) |
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