VASP make
Jump to navigation
Jump to search
Makefile for VASP 5
.SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler at UF HPC
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=mpif90
FCL=$(FC)
CPP_=fpp -f_com=no -free -w0 $*.F $*$(SUFFIX)
#-----------------------------------------------------------------------
# possible options for CPP:
# NGXhalf charge density reduced in X direction
# wNGXhalf gamma point only reduced in X direction
# avoidalloc avoid ALLOCATE if possible
# PGF90 work around some for some PGF90 / IFC bugs
# CACHE_SIZE 1000 for PII,PIII, 5000 for Athlon, 8000-12000 P4, PD
# RPROMU_DGEMV use DGEMV instead of DGEMM in RPRO (depends on used BLAS)
# RACCMU_DGEMV use DGEMV instead of DGEMM in RACC (depends on used BLAS)
# tbdyn MD package of Tomas Bucko
#-----------------------------------------------------------------------
CPP_=fpp -f_com=no -free -w0 $*.F $*$(SUFFIX)
CPP = $(CPP_) \
-DHOST=\"Linux-UFHPC\" \
-DMPI \
-DIFC \
-DPGF90 \
-Davoidalloc \
-DMPI_BLOCK=8000 \
-DCACHE_SIZE=4000 \
-Duse_collective \
-DscaLAPACK
#-----------------------------------------------------------------------
# optimization
# we have tested whether higher optimisation improves performance
# -axK SSE1 optimization, but also generate code executable on all mach.
# xK improves performance somewhat on XP, and a is required in order
# to run the code on older Athlons as well
# -xW SSE2 optimization
# -axW SSE2 optimization, but also generate code executable on all mach.
# -tpp6 P3 optimization
# -tpp7 P4 optimization
#-----------------------------------------------------------------------
FFLAGS = -free -names lowercase -assume byterecl
OFLAG=-O2 -xSSE2 -axSSE4.2,SSE4.1,SSSE3,SSE3 -unroll-aggressive -warn general
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -free -O0
INLINE = $(OFLAG)
#------------------------------MKL--------------------------------------
MKLDIR = $(HPC_MKL_DIR)
MKLLIBS = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
MKLLIBDIR = $(HPC_MKL_DIR)/lib/intel64
MKL = -L$(MKLLIBDIR) $(MKLLIBS)
#-----------------------------------------------------------------------
SCA = -lmkl_scalapack_lp64
BLACS = -lmkl_blacs_openmpi_lp64
SCALAPACK = $(SCA) $(BLACS)
#-----------------------------------------------------------------------
# MKL FFTs w/ FFTW wrappers
#
FFTLIB =
#-----------------------------------------------------------------------
# Miscellaneous VASP routines
#
MISC = -Llib -ldmy
#-----------------------------------------------------------------------
LIBS = $(FFTLIB) $(SCALAPACK) $(BLAS) $(MKL) $(MISC)
RPATH = -Wl,-rpath -Wl,$(MKLDIR)
LINK = -shared-intel $(RPATH)
#-----------------------------------------------------------------------
FFT3D = fftmpi_map.o fftmpiw.o fftw3d.o fft3dlib.o
#-----------------------------------------------------------------------
# general rules and compile lines
#-----------------------------------------------------------------------
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 mgrid.o xclib.o vdw_nl.o xclib_grad.o \
radial.o pseudo.o gridq.o ebs.o \
mkpoints.o wave.o wave_mpi.o wave_high.o spinsym.o \
$(BASIC) nonl.o nonlr.o nonl_high.o dfast.o choleski2.o \
mix.o hamil.o xcgrad.o xcspin.o potex1.o potex2.o \
constrmag.o cl_shift.o relativistic.o LDApU.o \
paw_base.o metagga.o egrad.o pawsym.o pawfock.o pawlhf.o rhfatm.o hyperfine.o paw.
o \
mkpoints_full.o charge.o Lebedev-Laikov.o stockholder.o dipol.o pot.o \
dos.o elf.o tet.o tetweight.o hamil_rot.o \
chain.o dyna.o k-proj.o sphpro.o us.o core_rel.o \
aedens.o wavpre.o wavpre_noio.o broyden.o \
dynbr.o hamil_high.o rmm-diis.o reader.o writer.o tutor.o xml_writer.o \
brent.o stufak.o fileio.o opergrid.o stepver.o \
chgloc.o fast_aug.o fock_multipole.o fock.o mkpoints_change.o sym_grad.o \
mymath.o internals.o npt_dynamics.o dynconstr.o dimer_heyden.o dvvtrajectory.o vdwforcef
ield.o \
nmr.o pead.o subrot.o subrot_scf.o \
force.o pwlhf.o gw_model.o optreal.o steep.o davidson.o david_inner.o \
electron.o rot.o electron_all.o shm.o pardens.o paircorrection.o \
optics.o constr_cell_relax.o stm.o finite_diff.o elpol.o \
hamil_lr.o rmm-diis_lr.o subrot_cluster.o subrot_lr.o \
lr_helper.o hamil_lrf.o elinear_response.o ilinear_response.o \
linear_optics.o \
setlocalpp.o wannier.o electron_OEP.o electron_lhf.o twoelectron4o.o \
mlwf.o ratpol.o screened_2e.o wave_cacher.o chi_base.o wpot.o \
local_field.o ump2.o ump2kpar.o fcidump.o ump2no.o \
bse_te.o bse.o acfdt.o chi.o sydmat.o dmft.o \
rmm-diis_mlr.o linear_response_NMR.o wannier_interpol.o linear_response.o
INCS = -I$(MKLDIR)/include/fftw
vasp: $(SOURCE) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LINK) $(LIBS)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(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 $(FFT3D) $(INC)
$(FCL) -o ffttest $(LINK) ffttest.o mpi.o mgrid.o random.o smart_allocate.o base.o $(FFT3D) $
(LIBS)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIBS)
clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F
main.o: main$(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
#
# MIND: I do not have a full dependency list for the include
# and MODULES: here are only the minimal basic dependencies
# if one strucuture is changed then touch_dep must be called
# with the corresponding name of the structure
#
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
mkpoints.o: mkpoints.inc mkpoints.F
wave.o: 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
#-----------------------------------------------------------------------
# these special rules have been tested for ifc.11 and ifc.12 only
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -names lowercase -O2 -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -names lowercase -O1 -c $*$(SUFFIX)
fftw3d.o : fftw3d.F
$(CPP)
$(FC) -FR -names lowercase -O1 $(INCS) -c $*$(SUFFIX)
fftmpi.o : fftmpi.F
$(CPP)
$(FC) -FR -names lowercase -O1 -c $*$(SUFFIX)
fftmpiw.o : fftmpiw.F
$(CPP)
$(FC) -FR -names lowercase -O1 $(INCS) -c $*$(SUFFIX)
wave_high.o : wave_high.F
$(CPP)
$(FC) -FR -names lowercase -O1 -c $*$(SUFFIX)
# the following rules are probably no longer required (-O3 seems to work)
wave.o : wave.F
$(CPP)
$(FC) -FR -names lowercase -O2 -c $*$(SUFFIX)
paw.o : paw.F
$(CPP)
$(FC) -FR -names lowercase -O2 -c $*$(SUFFIX)
cl_shift.o : cl_shift.F
$(CPP)
$(FC) -FR -names lowercase -O2 -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -names lowercase -O2 -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -names lowercase -O2 -c $*$(SUFFIX)
radial.o : radial.F
$(CPP)
$(FC) -FR -names lowercase -O1 -c $*$(SUFFIX)