[Pw_forum] Problem in QE3.0

zafar rasheed zafartariq2003 at yahoo.com
Thu Nov 15 16:43:29 CET 2012


Dear All
I want to install QUANTUM ESPRESSO v.3.0. Actually this version gives smoothness in Band structure as compared to any other version. It compiles well on fedora 8 with g95 compiler but gives following error. Any one would help me about it. ERRORS ARE GIVEN BELOW

THIS IS OUTPUT AFTER COMPILATION


[zafar at localhost espresso-3.0]$ ./configure
checking build system type... i686-pc-linux-gnu
checking architecture... linux32
checking for mpif90... mpif90
checking for Fortran 77 compiler default output... a.out
checking whether the Fortran 77 compiler works... yes
checking whether we are cross compiling... yes
checking for suffix of executables... 
checking for suffix of object files... o
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether mpif90 accepts -g... yes
checking version of mpif90... unknown
checking for ifort... no
checking for ifc... no
checking for pgf90... no
checking for g95... g95
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether g95 accepts -g... yes
setting F90... g95
setting MPIF90... mpif90
checking for mpicc... mpicc
checking whether we are using the GNU C compiler... yes
checking whether mpicc accepts -g... yes
checking for mpicc option to accept ANSI C... none needed
checking for mpif77... mpif77
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether mpif77 accepts -g... yes
checking for gcc... gcc
checking whether we are using the GNU C compiler... yes
checking whether gcc accepts -g... yes
checking for gcc option to accept ANSI C... (cached) none needed
setting CC... gcc
setting MPICC... mpicc
checking for g95... g95
checking whether we are using the GNU Fortran 77 compiler... yes
checking whether g95 accepts -g... yes
setting F77... g95
setting MPIF77... mpif77
setting FFLAGS... -O3 -cpp
setting F90FLAGS... $(FFLAGS)
setting FFLAGS_NOOPT... -O0 -cpp
setting F90FLAGS_NOOPT... $(FFLAGS_NOOPT)
setting CFLAGS... -O3 -fomit-frame-pointer
checking how to run the C preprocessor... gcc -E
setting CPP... cpp
setting CPPFLAGS... -P -traditional
setting LD... mpif90
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking for library containing dgemm... no
in /opt/intel/mkl/8.0/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl721/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl72/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl701/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl70/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl/mkl61/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl/lib/32: checking for library containing dgemm... no
in /opt/intel/mkl61/lib/32: checking for library containing dgemm... no
in /cineca/prod/intel/lib: checking for library containing dgemm... no
checking for library containing dgemm... no
in /usr/local/lib: checking for library containing dgemm... no
in /cineca/prod/gnu/lib: checking for library containing dgemm... no
checking for library containing dgemm... no
in /usr/local/lib: checking for library containing dgemm... no
in /cineca/prod/gnu/lib: checking for library containing dgemm... no
setting BLAS_LIBS...
checking for library containing zggev... no
in /usr/local/lib: checking for library containing zggev... no
in /cineca/prod/gnu/lib: checking for library containing zggev... no
setting LAPACK_LIBS...
checking for library containing fftwnd... no
in /usr/local/lib: checking for library containing fftwnd... no
in /cineca/prod/gnu/lib: checking for library containing fftwnd... no
setting FFT_LIBS...
setting MASS_LIBS...
checking for library containing mpi_init... none required
setting MPI_LIBS...
checking for library containing zggev... (cached) no
checking for library containing dgemm... (cached) no
checking for library containing vexp... no
checking for library containing fftwnd... (cached) no
checking for library containing mpi_init... (cached) none required
setting DFLAGS... -D__LINUX -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
setting FDFLAGS... $(DFLAGS)
setting RANLIB... echo
setting MYLIB... blas_and_lapack
checking dependencies...
directory Modules : ok
directory clib : ok
directory PW : ok
directory CPV : ok
directory flib : ok
directory pwtools : ok
directory upftools : ok
directory PP : ok
directory PWCOND : ok
directory Gamma : ok
directory PH : ok
directory D3 : ok
directory atomic : ok
directory Nmr : ok
all dependencies updated successfully
configure: creating ./config.status
config.status: creating make.sys
config.status: creating configure.msg
--------------------------------------------------------------------
ESPRESSO can take advantage of several optimized numerical libraries
(essl, fftw, mkl...).  This configure script attempts to find them,
but may fail if they have been installed in non-standard locations.

The following libraries have been found:
  BLAS_LIBS=
  LAPACK_LIBS=
  FFT_LIBS=
Please check if that is correct.

If any libraries are missing, you may specify a list of directories
to search and retry, as follows:
  ./configure LIBDIRS="list of directories, separated by spaces"

Parallel environment detected successfully.
Configured for compilation of parallel executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).


THIS IS OUTPUT AFTER MAKE ALL COMMAND

[zafar at localhost espresso-3.0]$ make all
test -d bin || mkdir bin
if test -d iotk ; then \
        ( cd iotk ; if test "make" = "" ; then make  TLDEPS= libiotk.a ; \
        else make  TLDEPS= libiotk.a ; fi ) ; fi
make[1]: Entering directory `/home/zafar/espresso-3.0/iotk'
cd src ; make libiotk.a
make[2]: Entering directory `/home/zafar/espresso-3.0/iotk/src'
mpif90 -O3 -cpp -D__LINUX -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA -I../include  -I. -I../Modules -I../PW -I../PH -I../iotk/src -c iotk_base.f90
gfortran: unrecognized option '-cpp'
Warning: iotk_base.spp:20: Illegal preprocessor directive
Warning: iotk_base.spp:30: Illegal preprocessor directive
 In file iotk_base.spp:55

character, parameter :: iotk_newline = __IOTK_NEWLINE
                                     1
Error: Expected an initialization expression at (1)
 In file iotk_base.spp:56

character, parameter :: iotk_eos     = __IOTK_EOS
                                     1
Error: Expected an initialization expression at (1)
 In file iotk_base.spp:79

integer, parameter :: iotk_header_kind = __IOTK_HEADER_KIND
                                       1
Error: Expected an initialization expression at (1)
 In file iotk_base.spp:86

integer :: iotk_unitmin = __IOTK_UNITMIN
                        1
Error: Expected an initialization expression at (1)
 In file iotk_base.spp:87

integer :: iotk_unitmax = __IOTK_UNITMAX
                        1
Error: Expected an initialization expression at (1)
 In file iotk_base.spp:88

integer :: iotk_error_unit = __IOTK_ERROR_UNIT
                           1
Error: Expected an initialization expression at (1)
 In file iotk_base.spp:143

integer, parameter :: iotk_maxrank      = __IOTK_MAXRANK ! Controlled by cpp
                                        1
Error: Expected an initialization expression at (1)
make[2]: *** [iotk_base.o] Error 1
make[2]: Leaving directory `/home/zafar/espresso-3.0/iotk/src'
make[1]: *** [libiotk.a] Error 2
make[1]: Leaving directory `/home/zafar/espresso-3.0/iotk'
make: *** [libiotk] Error 2



MAKE.SYS FILE IS GIVEN BELOW


# make.sys.  Generated from make.sys.in by configure.

# compilation rules

.SUFFIXES :
.SUFFIXES : .o .c .f .f90

.f90.o:
    $(MPIF90) $(F90FLAGS) -c $<

.f.o:
    $(F77) $(FFLAGS) -c $<

.c.o:
    $(CC) $(CFLAGS) -c $<


CC             = gcc
MPICC          = mpicc
CFLAGS         = -O3 -fomit-frame-pointer $(DFLAGS) $(IFLAGS)
CPP            = cpp
CPPFLAGS       = -P -traditional $(DFLAGS) $(IFLAGS)
F90            = g95
MPIF90         = mpif90
F90FLAGS       = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
F90FLAGS_NOOPT = $(FFLAGS_NOOPT) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
F77            = g95
MPIF77         = mpif77
FFLAGS         = -O3 -cpp
FFLAGS_NOOPT   = -O0 -cpp
LD             = mpif90
LDFLAGS        = 
AR             = ar
ARFLAGS        = ruv
RANLIB         = echo
BLAS_LIBS      = 
LAPACK_LIBS    = 
FFT_LIBS       = 
MPI_LIBS       = 
MASS_LIBS      = 

# -----------------------------
# application-specific settings

# See include/defs.h.README for a list of precompilation options
# (possible arguments to -D or -U) and their meaning
DFLAGS         = -D__LINUX -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA
FDFLAGS        = $(DFLAGS)
IFLAGS         = -I../include 
MODFLAGS       = -I. -I../Modules -I../PW -I../PH -I../iotk/src

LIBOBJS        = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a
# LIBS must contain the location of all needed external libraries
LIBS           = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS)
# MYLIB can be one of the following (depending on LIBS):
# blas       : compile the local copy of blas routines
# lapack     : compile the local copy of lapack routines
# blas_and_lapack : all of the above - use this for a quick test
#              or if you don't have an optimized blas/lapack library
# lapack_ibm : compile only lapack routines not present in IBM ESSL
#              use this together with IBM ESSL
# lapack_t3e : compile only lapack routines not present in T3E scilib
#              use this together with T3E scilib
# lapack_mkl : compile only lapack routines not present in Intel MKL
#              use this together with Intel MKL
MYLIB          = blas_and_lapack

BEST REGARDS

Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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