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Makefile for VASP 5
.SUFFIXES: .inc .f .f90 .F
SUFFIX=.f90
FC=mpif90
FCL=$(FC)
FFLAGS = -free -lowercase -assume byterecl
OFLAG=-O3
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -free -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# additional options for CPP in parallel version (see also above):
# NGZhalf charge density reduced in Z direction
# wNGZhalf gamma point only reduced in Z direction
# scaLAPACK use scaLAPACK (usually slower on 100 Mbit Net)
#-----------------------------------------------------------------------
# Define these when using MKL BLAS?
# -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(SUFFIX)
CPP = $(CPP_) -DHOST=\"LinuxUFHPC\" \
-DMPI \
-DIFC \
-DPGF90 \
-Dkind8 \
-DNGZhalf \
-Davoidalloc \
-DMPI_BLOCK=8000 \
-DCACHE_SIZE=4000 \
-DscaLAPACK
#-----------------------------------------------------------------------
# MKL 10.X
# set -DRPROMU_DGEMV -DRACCMU_DGEMV in the CPP lines
#
MKLDIR = -L/opt/intel/mkl/10.0.2.018/lib/em64t
MKLCORE = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
MKL = $(MKLDIR) $(MKLCORE)
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# GOTO BLAS Library (Slightly faster than MKL)
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
#
BLAS = -L/opt/lib/goto/1.26 lgoto_penrynp-r1.26
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# ScaLaPack + BLACS
#
SCA = -L/opt/lib/scalapack/intel10/mvapich -lscalapack
BLACS = -L/opt/lib/blacs/intel10/mvapich -lBlacsF77Init -lBlacsCInit -lBlacs
SCALAPACK = $(SCA) $(BLACS)
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# MKL FFTs w/ FFTW wrappers
#
FFTLIB = -lfftw3xf_intel
# Bonifide FFTW 3.1.2
#FFTLIB = -L/opt/intel/fftw/3.1.2/lib -lfftw3
#-----------------------------------------------------------------------
#-----------------------------------------------------------------------
# Miscellaneous VASP routines
MISC = -L../vasp.5.lib -ldmy
#-----------------------------------------------------------------------
LIBS = $(MISC) $(FFTLIB) $(SCALAPACK) $(BLAS) $(MKL)
LINK = -i_dynamic -Wl,-rpath -Wl,$(MKLDIR)
#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
LPD_OBJS = ../vasp.5.lib/linpack_double.o
FFT_OBJS = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o
BASIC = symmetry.o symlib.o lattlib.o random.o
SOURCE = base.o mpi.o smart_allocate.o xml.o \
constant.o jacobi.o main_mpi.o scala.o \
asa.o lattice.o poscar.o ini.o xclib.o xclib_grad.o \
radial.o pseudo.o mgrid.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o \
$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
metagga.o constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o egrad.o pawsym.o pawfock.o pawlhf.o paw.o \
mkpoints_full.o charge.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
steep.o chain.o dyna.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
chgloc.o fast_aug.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o dimer_heyden.o dvvtrajectory.o vdwforcefield.o \
hamil_high.o nmr.o force.o \
pead.o subrot.o subrot_scf.o pwlhf.o gw_model.o optreal.o davidson.o \
electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
linear_optics.o linear_response.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o local_field.o \
ump2.o bse.o acfdt.o chi.o sydmat.o
INC =
vasp: $(SOURCE) $(FFT_OBJS) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(LPD_OBJS) $(FFT_OBJS) $(LIBS) $(LINK)
makeparam: $(SOURCE) $(FFT_OBJS) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT_OBJS) $(LIBS)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIBS)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIBS)
ffttest: base.o smart_allocate.o mpi.o mgrid.o random.o ffttest.o $(FFT_OBJS) $(INC)
$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT_OBJS) $(LIBS)
kpoints: $(SOURCE) $(FFT_OBJS) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT_OBJS) $(LIBS)
clean:
-rm -f *.g *.f *.f90 *.o *.L *.mod ; touch *.F
main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
xcgrad.o: xcgrad$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcgrad$(SUFFIX)
xcspin.o: xcspin$(SUFFIX)
$(FC) $(FFLAGS) $(INLINE) $(INCS) -c xcspin$(SUFFIX)
makeparam.o: makeparam$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c makeparam$(SUFFIX)
makeparam$(SUFFIX): makeparam.F main.F
#
base.o: base.inc base.F
mgrid.o: mgrid.inc mgrid.F
constant.o: constant.inc constant.F
lattice.o: lattice.inc lattice.F
setex.o: setexm.inc setex.F
pseudo.o: pseudo.inc pseudo.F
poscar.o: poscar.inc poscar.F
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: wave.inc wave.F
nonl.o: nonl.inc nonl.F
nonlr.o: nonlr.inc nonlr.F
$(OBJ_HIGH):
$(CPP)
$(FC) $(FFLAGS) $(OFLAG_HIGH) $(INCS) -c $*$(SUFFIX)
$(OBJ_NOOPT):
$(CPP)
$(FC) $(FFLAGS) $(INCS) -c $*$(SUFFIX)
fft3dlib_f77.o: fft3dlib_f77.F
$(CPP)
$(F77) $(FFLAGS_F77) -c $*$(SUFFIX)
.F.o:
$(CPP)
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
.F$(SUFFIX):
$(CPP)
$(SUFFIX).o:
$(FC) $(FFLAGS) $(OFLAG) $(INCS) -c $*$(SUFFIX)
# special rules
#-----------------------------------------------------------------------
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -free -lowercase -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
radial.o : radial.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
wave_mpi.o : wave_mpi.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
wave.o : wave.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
asa.o : asa.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -free -lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -free -lowercase -O1 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -free -lowercase -O2 -c $*$(SUFFIX)