error in linking LAPACK with VASP

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error in linking LAPACK with VASP

Postby guri78 » Fri Dec 29, 2017 2:12 pm

I am trying to compile VASP 5.4.1 with GNU Fortran version 4.6.3. I am using BLAS, LAPACK, SCALAPACK and BLACS libraries in the compilation. In compilation I am getting the error.

broyden.o: In function `__broyden_MOD_broyd':
broyden.f90:(.text+0x4d66): undefined reference to `dgegv_'
dynbr.o: In function `brzero_':
dynbr.f90:(.text+0x19ad): undefined reference to `dgegv_'
dynbr.f90:(.text+0x2df6): undefined reference to `dgegv_

I have just checked from the NETLIB that "This routine is deprecated and has been replaced by routine DGGEV". Please mention that how this error can be removed.

The make file for compilation is
# Precompiler options
CPP_OPTIONS= -DMPI -DHOST=\"IFC91_ompi\" -DIFC \
-DCACHE_SIZE=4000 -Davoidalloc \
-DMPI_BLOCK=8000 -DscaLAPACK -Duse_collective \
-DnoAugXCmeta -Duse_bse_te \
-Duse_shmem -Dtbdyn

CPP = gcc -E -P -C $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)

FC = mpif90
FCL = mpif90

FREE = -ffree-form -ffree-line-length-none

FFLAGS =
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0

LIBDIR = /home/pussgrc/softwares/BLAS/BLAS-3.8.0
BLAS = -L$(LIBDIR) -lblas
LAPACK = -L$(LIBDIR) -llapack
BLACS = -L$(LIBDIR) -lblacs_mpi -lblacsCinit_mpi
SCALAPACK = -L$(LIBDIR) -lscalapack $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o \
/usr/lib/mpich2/include/libfftw3.a
INCS =-I/usr/lib/mpich2/include/

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fft3dfurth.o fftw3d.o fftmpi.o fftmpiw.o chi.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = gcc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin

Regards
Gurinder
guri78
 
Posts: 1
Joined: Fri Dec 29, 2017 1:55 pm

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