segmentation fault when runing vasp
Posted: Tue Feb 08, 2011 5:13 pm
Hi guys, I'll appreciate if someone can help me with this problem, I compile Vasp 5.2 but when is runing give me this error
vasp.5.2.2 15Apr09 complex
POSCAR found : 2 types and 2 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: CNORMN: search vector ill defined
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libblas.so.3gf 00007F4C8A901901 Unknown Unknown Unknown
libblas.so.3gf 00007F4C8A9018CE Unknown Unknown Unknown
libblas.so.3gf 00007F4C8A46206E Unknown Unknown Unknown
libblas.so.3gf 00007F4C8AB57816 Unknown Unknown Unknown
vasp 00000000004F223C Unknown Unknown Unknown
vasp 000000000080BF31 Unknown Unknown Unknown
vasp 0000000000815441 Unknown Unknown Unknown
vasp 0000000000420CA5 Unknown Unknown Unknown
vasp 000000000040468C Unknown Unknown Unknown
libc.so.6 00007F4C89BF7C4D Unknown Unknown Unknown
vasp 0000000000404589 Unknown Unknown Unknown
I guess this is a problem with mpi library but I really dont need a parallel version, I just need to make a very quick calculation in my laptop, by the way I'm use Ifort 11.1 - 64 bit, and the makefile I used is this one
SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for ITANIUM 2 systems
#
# The makefile was tested only under Linux on Intel platforms
# the following compiler versions have been tested
# ifort 9.1.051
# ifort 10.0.023
#
# it might be required to change some library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed and properly functioning on the machine
# there are several options:
# 1) very slow but works:
# retrieve the lapackage from ftp.netlib.org
# and compile the blas routines (BLAS/SRC directory)
# please use g77 or f77 for the compilation. When I tried to
# use pgf77 or pgf90 for BLAS, VASP hang up when calling
# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 2b) probably also possible
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)
#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
# SUSE X.X, maybe some Red Hat distributions:
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(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
# 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)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFCmkl\" \
-Dkind8 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGXhalf \
# -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
# ftz works around a known Itanium bug
#-----------------------------------------------------------------------
FFLAGS = -FR -lowercase -assume byterecl -ftz
#-----------------------------------------------------------------------
# optimization
# -O3 seems best
#-----------------------------------------------------------------------
OFLAG=-O3
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
#-----------------------------------------------------------------------
# use the mkl Intel libraries for Itanium (www.intel.com)
# set -DRPROMU_DGEMV -DRACCMU_DGEMV -DNBLK_default=64
in the CPP lines
#BLAS=-L/opt/intel/mkl/9.0/lib/64 -lmkl -lguide -lpthread
BLAS=-L/usr/lib -lblas
# not faster for VASP on Itanium Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so
# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
# use the mkl Intel lapack
LAPACK= -L/usr/lib -llapack
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X) nothing is required
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.30 (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
in the CPP lines
#BLAS=-L/opt/intel/mkl/9.0/lib/64 -lmkl -lguide -lpthread
BLAS=-L/usr/lib -lblas
# not faster for VASP on Itanium Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so
# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
# use the mkl Intel lapack
LAPACK= -L/usr/lib -llapack
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X) nothing is required
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.30 (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#=======================================================================
# MPI section
#
# the system we used is an SGI test system, and it is best
# to compile using ifort and adding the option -lmpi during
# linking
#=======================================================================
#FC=mpif77
#FCL=$(FC)
#-----------------------------------------------------------------------
# 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)
#-----------------------------------------------------------------------
#CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFCmkl\" -DIFC \
# -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf -DwNGZhalf \
# -DMPI_BLOCK=8000 \
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
#SCA= $(SCA_)/libscalapack.a \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------
#LIB = -L../vasp.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS) \
# -lmpi
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
# fftw.3.1.2 is slighly faster and should be used if available
#FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#-----------------------------------------------------------------------
# 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 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) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
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) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)
clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F
main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
cgrad.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
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
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# performance penalities are small however
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O3 -ip -ftz -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
radial.o : radial.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
rot.o : rot.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
acfdt.o : acfdt.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
chi.o : chi.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
poscar.o : poscar.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
chi_base.o : chi_base.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
pead.o : pead.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
electron_all.o : electron_all.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
asa.o : asa.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -ftz -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -ftz -c $*$(SUFFIX)
Thanks in advanced, maybe there also a problem with my INCAR file but I want to bu sure about the compilation...
vasp.5.2.2 15Apr09 complex
POSCAR found : 2 types and 2 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 1 )
reading WAVECAR
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: CNORMN: search vector ill defined
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
libblas.so.3gf 00007F4C8A901901 Unknown Unknown Unknown
libblas.so.3gf 00007F4C8A9018CE Unknown Unknown Unknown
libblas.so.3gf 00007F4C8A46206E Unknown Unknown Unknown
libblas.so.3gf 00007F4C8AB57816 Unknown Unknown Unknown
vasp 00000000004F223C Unknown Unknown Unknown
vasp 000000000080BF31 Unknown Unknown Unknown
vasp 0000000000815441 Unknown Unknown Unknown
vasp 0000000000420CA5 Unknown Unknown Unknown
vasp 000000000040468C Unknown Unknown Unknown
libc.so.6 00007F4C89BF7C4D Unknown Unknown Unknown
vasp 0000000000404589 Unknown Unknown Unknown
I guess this is a problem with mpi library but I really dont need a parallel version, I just need to make a very quick calculation in my laptop, by the way I'm use Ifort 11.1 - 64 bit, and the makefile I used is this one
SUFFIXES: .inc .f .f90 .F
#-----------------------------------------------------------------------
# Makefile for Intel Fortran compiler for ITANIUM 2 systems
#
# The makefile was tested only under Linux on Intel platforms
# the following compiler versions have been tested
# ifort 9.1.051
# ifort 10.0.023
#
# it might be required to change some library pathes, since
# LINUX installation vary a lot
# Hence check ***ALL**** options in this makefile very carefully
#-----------------------------------------------------------------------
#
# BLAS must be installed and properly functioning on the machine
# there are several options:
# 1) very slow but works:
# retrieve the lapackage from ftp.netlib.org
# and compile the blas routines (BLAS/SRC directory)
# please use g77 or f77 for the compilation. When I tried to
# use pgf77 or pgf90 for BLAS, VASP hang up when calling
# ZHEEV (however this was with lapack 1.1 now I use lapack 2.0)
# 2) most desirable: get an optimized BLAS
#
# the two most reliable packages around are presently:
# 2a) Intels own optimised BLAS (PIII, P4, Itanium)
# http://developer.intel.com/software/products/mkl/
# this is really excellent when you use Intel CPU's
#
# 2b) probably also possible
# Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# http://www.tacc.utexas.edu/resources/software/
#
#-----------------------------------------------------------------------
# all CPP processed fortran files have the extension .f90
SUFFIX=.f90
#-----------------------------------------------------------------------
# fortran compiler and linker
#-----------------------------------------------------------------------
FC=ifort
# fortran linker
FCL=$(FC)
#-----------------------------------------------------------------------
# whereis CPP ?? (I need CPP, can't use gcc with proper options)
# that's the location of gcc for SUSE 5.3
#
# CPP_ = /usr/lib/gcc-lib/i486-linux/2.7.2/cpp -P -C
#
# that's probably the right line for some Red Hat distribution:
#
# CPP_ = /usr/lib/gcc-lib/i386-redhat-linux/2.7.2.3/cpp -P -C
#
# SUSE X.X, maybe some Red Hat distributions:
CPP_ = ./preprocess <$*.F | /usr/bin/cpp -P -C -traditional >$*$(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
# 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)
#-----------------------------------------------------------------------
CPP = $(CPP_) -DHOST=\"LinuxIFCmkl\" \
-Dkind8 -DCACHE_SIZE=16000 -DPGF90 -Davoidalloc -DNGXhalf \
# -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# general fortran flags (there must a trailing blank on this line)
# byterecl is strictly required for ifc, since otherwise
# the WAVECAR file becomes huge
# ftz works around a known Itanium bug
#-----------------------------------------------------------------------
FFLAGS = -FR -lowercase -assume byterecl -ftz
#-----------------------------------------------------------------------
# optimization
# -O3 seems best
#-----------------------------------------------------------------------
OFLAG=-O3
OFLAG_HIGH = $(OFLAG)
OBJ_HIGH =
OBJ_NOOPT =
DEBUG = -FR -O0
INLINE = $(OFLAG)
#-----------------------------------------------------------------------
# the following lines specify the position of BLAS and LAPACK
#-----------------------------------------------------------------------
# use the mkl Intel libraries for Itanium (www.intel.com)
# set -DRPROMU_DGEMV -DRACCMU_DGEMV -DNBLK_default=64
in the CPP lines
#BLAS=-L/opt/intel/mkl/9.0/lib/64 -lmkl -lguide -lpthread
BLAS=-L/usr/lib -lblas
# not faster for VASP on Itanium Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so
# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
# use the mkl Intel lapack
LAPACK= -L/usr/lib -llapack
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X) nothing is required
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.30 (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
in the CPP lines
#BLAS=-L/opt/intel/mkl/9.0/lib/64 -lmkl -lguide -lpthread
BLAS=-L/usr/lib -lblas
# not faster for VASP on Itanium Kazushige Goto's BLAS
# http://www.cs.utexas.edu/users/kgoto/signup_first.html
# parallel goto version requires sometimes -libverbs
#BLAS= /opt/libs/libgoto/libgoto.so
# LAPACK, simplest use vasp.5.lib/lapack_double
#LAPACK= ../vasp.5.lib/lapack_double.o
# use the mkl Intel lapack
LAPACK= -L/usr/lib -llapack
#-----------------------------------------------------------------------
LIB = -L../vasp.5.lib -ldmy \
../vasp.5.lib/linpack_double.o $(LAPACK) \
$(BLAS)
# options for linking (for compiler version 6.X) nothing is required
LINK =
#-----------------------------------------------------------------------
# fft libraries:
# VASP.4.6 can use fftw.30 (http://www.fftw.org)
# since this version is faster on P4 machines, we recommend to use it
#-----------------------------------------------------------------------
FFT3D = fft3dfurth.o fft3dlib.o
# alternatively: fftw.3.1.X is slighly faster and should be used if available
#FFT3D = fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#=======================================================================
# MPI section
#
# the system we used is an SGI test system, and it is best
# to compile using ifort and adding the option -lmpi during
# linking
#=======================================================================
#FC=mpif77
#FCL=$(FC)
#-----------------------------------------------------------------------
# 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)
#-----------------------------------------------------------------------
#CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFCmkl\" -DIFC \
# -Dkind8 -DCACHE_SIZE=4000 -DPGF90 -Davoidalloc -DNGZhalf -DwNGZhalf \
# -DMPI_BLOCK=8000 \
## -DRPROMU_DGEMV -DRACCMU_DGEMV
#-----------------------------------------------------------------------
# location of SCALAPACK
# if you do not use SCALAPACK simply uncomment the line SCA
#-----------------------------------------------------------------------
#BLACS=$(HOME)/archives/SCALAPACK/BLACS/
#SCA_=$(HOME)/archives/SCALAPACK/SCALAPACK
#SCA= $(SCA_)/libscalapack.a \
# $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a $(BLACS)/LIB/blacs_MPI-LINUX-0.a $(BLACS)/LIB/blacsF77init_MPI-LINUX-0.a
SCA=
#-----------------------------------------------------------------------
# libraries for mpi
#-----------------------------------------------------------------------
#LIB = -L../vasp.5.lib -ldmy \
# ../vasp.5.lib/linpack_double.o $(LAPACK) \
# $(SCA) $(BLAS) \
# -lmpi
# FFT: fftmpi.o with fft3dlib of Juergen Furthmueller
#FFT3D = fftmpi.o fftmpi_map.o fft3dfurth.o fft3dlib.o
# fftw.3.1.2 is slighly faster and should be used if available
#FFT3D = fftmpi.o fftmpi_map.o fftw3d.o fft3dlib.o /opt/libs/fftw-3.1.2/lib/libfftw3.a
#-----------------------------------------------------------------------
# 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 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) $(FFT3D) $(INC) main.o
rm -f vasp
$(FCL) -o vasp main.o $(SOURCE) $(FFT3D) $(LIB) $(LINK)
makeparam: $(SOURCE) $(FFT3D) makeparam.o main.F $(INC)
$(FCL) -o makeparam $(LINK) makeparam.o $(SOURCE) $(FFT3D) $(LIB)
zgemmtest: zgemmtest.o base.o random.o $(INC)
$(FCL) -o zgemmtest $(LINK) zgemmtest.o random.o base.o $(LIB)
dgemmtest: dgemmtest.o base.o random.o $(INC)
$(FCL) -o dgemmtest $(LINK) dgemmtest.o random.o base.o $(LIB)
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) $(LIB)
kpoints: $(SOURCE) $(FFT3D) makekpoints.o main.F $(INC)
$(FCL) -o kpoints $(LINK) makekpoints.o $(SOURCE) $(FFT3D) $(LIB)
clean:
-rm -f *.g *.f *.o *.L *.mod ; touch *.F
main.o: main$(SUFFIX)
$(FC) $(FFLAGS)$(DEBUG) $(INCS) -c main$(SUFFIX)
cgrad.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
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
#-----------------------------------------------------------------------
# these special rules are cummulative (that is once failed
# in one compiler version, stays in the list forever)
# performance penalities are small however
fft3dlib.o : fft3dlib.F
$(CPP)
$(FC) -FR -lowercase -O3 -ip -ftz -c $*$(SUFFIX)
fft3dfurth.o : fft3dfurth.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
radial.o : radial.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
rot.o : rot.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
symlib.o : symlib.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
acfdt.o : acfdt.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
chi.o : chi.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
poscar.o : poscar.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
chi_base.o : chi_base.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
symmetry.o : symmetry.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
pead.o : pead.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
dynbr.o : dynbr.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
electron_all.o : electron_all.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
asa.o : asa.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
broyden.o : broyden.F
$(CPP)
$(FC) -FR -lowercase -O2 -ftz -c $*$(SUFFIX)
us.o : us.F
$(CPP)
$(FC) -FR -lowercase -O1 -ftz -c $*$(SUFFIX)
LDApU.o : LDApU.F
$(CPP)
$(FC) -FR -lowercase -O2 -ftz -c $*$(SUFFIX)
Thanks in advanced, maybe there also a problem with my INCAR file but I want to bu sure about the compilation...