Chimie Théorique » Opt'n Path

################### Makefile for Path ############

# (C) PFL 2008

#################################################

# Change the value of Machine before compiling

# You might also have to edit the location of

# some libraries (like mkl for ifort)

Machine=gfortran

###########################################

#                                         #

########### Main supported compilers     ##

#                                         #

###########################################

ifeq ($(Machine),ifort)

# Flags for arq Ifort

COMP=ifort

#F90=${COMP}   -g -check bounds  -check format -check uninit  -traceback

F90=${COMP}   -g  -traceback

F77=${F90}

#F90=${COMP}

LIBMATH=  -L/opt/intel/Compiler/11.1/064/mkl/lib/64  \

    -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \

    -lmkl_core -Wl,--end-group

LINK=${COMP} -lguide -lpthread   -L/usr/lib/

FreeF=-FR

endif

ifeq ($(Machine),g95)

# Flags for g95

COMP=g95 -g   -Wall -fbounds-check

#COMP=g95  -fbounds-check -g -ftrace=full -ftrace=frame  -save-temps

F90=${COMP}

F77=${COMP}

LIBMATH= -llapack -lblas

LINK=${COMP}   -L/usr/lib/

FreeF=-ffree-form

endif

ifeq ($(Machine),gfortran)

# Flags for gfortran

COMP=gfortran  -pedantic -std=gnu

#COMP=g95  -fbounds-check -g -ftrace=full -ftrace=frame  -save-temps

F90=${COMP}

F77=${COMP}

LIBMATH= -llapack -lblas

LINK=${COMP}   -L/usr/lib/

FreeF=-ffree-form

endif

ifeq ($(Machine),pgf)

# Flags for PGF

COMP=pgf90

FLAGS= -mp  -fast -Kieee -fastsse  -tpp7 -Mipa=fast

F90=$(COMP)  -c  $(FLAGS)

LIBMATH= -llapack -lblas

LINK=${COMP} $(FLAGS)  -L/usr/local/pgi/linux86/6.2/lib  -lpthread

FreeF=-Mfree

endif

ifeq ($(Machine),pathscale)

# Flags for PathScale

COMP=/softs/pathscale/bin/pathf90

F90=${COMP}

LIBMATH= -llapack -lblas

LINK=${COMP}   -L/usr/lib/

FreeF=-FR

endif

ifeq ($(Machine),xlf)

# Flags for Xlf

COMP=xlf

F90=${COMP}

LIBMATH= -llapack -lblas

LINK=${COMP}   -L/usr/lib/

FreeF=-qfree

endif

############################################

#

# national center

#

############################################

#

#### IDRIS

#

ifeq ($(Machine),vargas)

# Flags for Xlf

COMP=xlf

F90=${COMP}

F77=${COMP}

LINK=${COMP}   -L/usr/lib/

FreeF=-qfree

endif

ifeq ($(Machine),idris)

# Flags for Xlf

COMP=xlf

F90=${COMP}

F77=${COMP}

LINK=${COMP}   -L/usr/lib/

FreeF=-qfree

endif

#

#### CINES

#

ifeq ($(Machine),jade)

# Flags for Ifort

COMP=ifort

F90=${COMP}

F77=${COMP}

LIBMATH=  -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \

           -lmkl_core -Wl,--end-group

LINK=${COMP}  -lguide -lpthread

FreeF=-FR

endif

ifeq ($(Machine),zeus)

# Flags for Xlf

COMP=xlf

F90=${COMP}

F77=${COMP}

LINK=${COMP}   -L/usr/lib/

FreeF=-qfree

endif

############################################

#

# local machines at the ENS Lyon

#

############################################

ifeq ($(Machine),arq)

# Flags for arq Ifort

COMP=ifort

F90=${COMP}   -g -check all -traceback

F77=${F90}

#F90=${COMP}

LINK=${COMP} -lguide -lpthread

FreeF=-FR

endif

ifeq ($(Machine),arqP)

# Flags for arq Ifort

COMP=ifort

#F90=${COMP}   -g -check bounds  -check format -check uninit  -traceback

F90=${COMP}   -g -check all  -traceback

F77=${F90}

#F90=${COMP}

LIBMATH= -L/opt/intel/Compiler/11.1/064/mkl/lib/64  \

  -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \

           -lmkl_core -Wl,--end-group

LINK=${COMP} -lguide -lpthread   -L/usr/lib/

FreeF=-FR

endif

ifeq ($(Machine),arqg)

# Flags for arq GFortran

COMP=gfortran -g -fbacktrace -fbounds-check -Wall -Wextra

F90=${COMP}

F77=${F90}

#F90=${COMP}

F90=${COMP}

LIBMATH= -llapack -lblas

LINK=${COMP}  -L/usr/lib/

FreeF=-ffree-form

endif

ifeq ($(Machine),psmn)

# Flags for PSMN PathScale

COMP=/softs/pathscale/bin/pathf90

F90=${COMP}

LINK=${COMP}   -L/usr/lib/

FreeF=-FR

endif

ifeq ($(Machine),psmnI)

# Flags for PSMN Ifort v12

COMP=ifort

F90=${COMP}   -g -check all -traceback

F77=${F90}

#F90=${COMP}

LIBMATH=    -L/softs/intel/v12.0.084/mkl/lib/intel64  \

 -L/softs/intel/v12.0.084/lib/intel64  -L/usr/lib \

  -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \

           -lmkl_core -Wl,--end-group

LINK=${COMP}

FreeF=-FR

endif

ifeq ($(Machine),psmnI11)

# Flags for PSMN Ifort v11

COMP=ifort

F90=${COMP}   -g -check all -traceback

F77=${F90}

#F90=${COMP}

LIBMATH=   -L/softs/intel/v11.1.069/mkl/lib/em64t  \

  -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential \

           -lmkl_core -Wl,--end-group

LINK=${COMP} -lguide -lpthread   -L/usr/lib/

FreeF=-FR

endif

###############################################################

#

# Help Makefile

# voir: http://gl.developpez.com/tutoriel/outil/makefile/

#

###############################################################

# $@  	Le nom de la cible

# $< 	Le nom de la première dépendance

# $^ 	La liste des dépendances

# $? 	La liste des dépendances plus récentes que la cible

# $* 	Le nom du fichier sans suffixe

SRC=  Path.f90 \

      PathCreate.f90 \

      Read_geom.f90 \

      Calc_zmat.f90 \

      Calc_zmat_frag.f90 \

      Calc_zmat_constr_frag.f90 \

      Decomp_frag.f90 \

      Calc_mixed_frag.f90 \

      Calc_baker.f90 \

      Calc_Xprim.f90 \

      Calc_baker_allGeomF.f90 \

      ConvertZmat_cart.f90  \

      ConvertBakerInternal_cart.f90  \

      ConvertZmat_cart_3.f90  \

      Egrad.f90  \

      EgradPath.f90 \

      egrad_gaussian.f90 \

      egrad_mopac.f90 \

      egrad_ext.f90 \

      egrad_test.f90 \

      egrad_vasp.f90 \

      egrad_turbomole.f90 \

      egrad_chamfre.f90 \

      egrad_LEPS.f90 \

      CalcHess.f90 \

      Hupdate_all.f90 \

      Hupdate_MS.f90 \

      Hupdate_Bofill.f90 \

      Hinvup_BFGS.f90 \

      Hinvup_DFP.f90 \

      CalcTangent.f90 \

      Step_RFO_all.f90 \

      Step_GEDIIS.f90  \

      Step_GEDIIS_All.f90 \

      Energy_GEDIIS.f90 \

      Step_DIIS_all.f90 \

      Extrapol_int.f90 \

      Extrapol_baker.f90 \

      Extrapol_mixed.f90 \

      Extrapol_cart.f90 \

      IntCoord_der.f90 \

      Step_DIIS.f90 \

      Step_GDIIS_Simple_Err.f90  \

      minv.f90 \

      Space.f90 \

      Space_GEDIIS.f90 \

      Space_GEDIIS_all.f90 \

      Space_all.f90 \

      freemv.f90 \

      Mat_util.f90 \

      refsor.f90 \

      Ginvse.f90

SRC0= ConvertNumAt.f90 \

      CheckPeriodicBound.f90 \

      Check_step.f90 \

      TestCart.f90 \

      Opt_Geom.f90 \

      PrintGeom.f90 \

      PrintGeomVasp.f90 \

      test_zmat.f90 \

      Annul.f90 \

      addligne.f90 \

      Splin1D.f90 \

      bib_oper.f90 \

      VectorPer.f90 \

      ZmatBuild.f90 \

      CalcCnct.f90 \

      ConvXyzZmat.f90 \

      ConvXyzMixed.f90 \

      Add2indzmat.f90 \

      CalcRmsd.f90\

      AlignPartial.f90 \

      Rotation_matrix.f90 \

      valid.f90  \

      upcase.f90\

      CalcBMat_int.f90 \

      CalcBMat_mixed.f90 \

      ConvGrad_Cart2Int.f90 \

      Int2cart.f90 \

      Mixed2cart.f90 \

      Write_path.f90  \

      Write_vasp.f90  \

      Std_ori.f90 \

      Tensor.f90 \

      cmshft.f90 \

      sinangle.f90 \

      Header.f90 \

      gaussj.f90  \

      Expand.f90

MAIN= $(SRC:.f90=.o)

TOOLS= $(SRC0:.f90=.o)

MOD = VarTypes.mod \

      Path_module.mod \

      Io_module.mod  \

      m_mrgrnk.mod

MODo = $(MOD:.mod=.o)

MODSRC = $(MOD:.mod=.f90)

OBJ = ${MAIN} ${TOOLS}

EXAMPLES = Path.valid  parameter.dat

###############################################################

#

# For now, we also give Lapack and Blas source files in case

# the libraries are not found by the user

#

###############################################################

SRCLAPACKD=$(wildcard ./lapack/double/*.f )

SRCLAPACKU=$(wildcard ./lapack/util/*.f )

SRCBLAS=$(wildcard ./blas/*.f )

OBJLAPACK=$(SRCLAPACKD:.f=.o) \

        $(SRCLAPACKU:.f=.o)

OBJBLAS=$(SRCBLAS:.f=.o)

all: path utils

install:

	mkdir -p ${PWD}/../exe

	ln -s ${PWD}/Path.exe ../exe/.

	ln -s ${PWD}/../utils/xyz2scan ../exe/.

	ln -s ${PWD}/../utils/xyz2path ../exe/.

path: ${MODo} ${OBJ}

	${LINK} -o Path.exe ${OBJ} ${MODo} ${LIBMATH}

	@echo ""

	@echo "Path.exe has been created."

path_noL: ${MODo} ${OBJ} lapack blas

	${LINK} -o Path.exe ${OBJ} ${MODo}  ./lapack/lapack.a ./blas/blas.a

	@echo ""

	@echo "Path.exe has been created."

util: utils

utils:  xyz2scan xyz2path

	@echo ""

	@echo "Utilities have been created."

	@echo "Make sure that they are in your PATH environment"

xyz2scan: ../utils/Xyz2Scan.f90

	${F90} -o ../utils/xyz2scan ../utils/Xyz2Scan.f90

xyz2path: ../utils/Xyz2Path.f90 ../utils/Xyz2Path.param

	${F90} -o ../utils/xyz2path ../utils/Xyz2Path.f90

tgz:  ${SRC0} ${SRC} Makefile ${EXAMPLES} ${MODSRC} ${SRCLAPACKD} ${SRCLAPACKU} ${SRCBLAS}

	tar -cvf OpenPath_${Version}.tar ${SRC0} ${SRC} Makefile ${EXAMPLES} ${MODSRC}

	gzip OpenPath_${Version}.tar

	mv  OpenPath_${Version}.tar.gz OpenPath_${Version}.tgz

	@echo "OpenPath_${Version}.tgz  has been created."

lapack: ${OBJLAPACK}

	ar rcs ./lapack/lapack.a ${OBJLAPACK}

blas: ${OBJBLAS}

	ar rcs ./blas/blas.a ${OBJBLAS}

clean:

	rm -f *~ "#"* *.s ${OBJ} *.mod  ${MODo} ${OBJLAPACK} ${OBJBLAS}

veryclean: clean

	rm -f Path.exe ./lapack/lapack.a  ./blas/blas.a ../utils/xyz2scan ../utils/xyz2path

%.o : %.mod

%.o: %.f90 ${MOD}

	${F90} -c $*.f90

%.o: %.f

	${F90} -o $@ -c $<

%.exe: %.f90

	${F90} -o $*.exe $*.f90

	chmod u+x  $*.exe

%.mod: %.f90

	${F90} -c $*.f90