<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear All<br>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<br><br>THIS IS OUTPUT AFTER COMPILATION<br><br><br>[zafar@localhost espresso-3.0]$ ./configure<br>checking build system type... i686-pc-linux-gnu<br>checking architecture... linux32<br>checking for mpif90... mpif90<br>checking for Fortran 77 compiler default output... a.out<br>checking whether the Fortran 77 compiler works... yes<br>checking whether we are cross compiling... yes<br>checking for suffix of executables... <br>checking for suffix of object files... o<br>checking whether we are using the GNU Fortran 77 compiler... yes<br>checking whether mpif90 accepts -g... yes<br>checking
version of mpif90... unknown<br>checking for ifort... no<br>checking for ifc... no<br>checking for pgf90... no<br>checking for g95... g95<br>checking whether we are using the GNU Fortran 77 compiler... yes<br>checking whether g95 accepts -g... yes<br>setting F90... g95<br>setting MPIF90... mpif90<br>checking for mpicc... mpicc<br>checking whether we are using the GNU C compiler... yes<br>checking whether mpicc accepts -g... yes<br>checking for mpicc option to accept ANSI C... none needed<br>checking for mpif77... mpif77<br>checking whether we are using the GNU Fortran 77 compiler... yes<br>checking whether mpif77 accepts -g... yes<br>checking for gcc... gcc<br>checking whether we are using the GNU C compiler... yes<br>checking whether gcc accepts -g... yes<br>checking for gcc option to accept ANSI C... (cached) none needed<br>setting CC... gcc<br>setting MPICC... mpicc<br>checking for g95... g95<br>checking whether we are using the GNU Fortran 77
compiler... yes<br>checking whether g95 accepts -g... yes<br>setting F77... g95<br>setting MPIF77... mpif77<br>setting FFLAGS... -O3 -cpp<br>setting F90FLAGS... $(FFLAGS)<br>setting FFLAGS_NOOPT... -O0 -cpp<br>setting F90FLAGS_NOOPT... $(FFLAGS_NOOPT)<br>setting CFLAGS... -O3 -fomit-frame-pointer<br>checking how to run the C preprocessor... gcc -E<br>setting CPP... cpp<br>setting CPPFLAGS... -P -traditional<br>setting LD... mpif90<br>setting LDFLAGS...<br>setting AR... ar<br>setting ARFLAGS... ruv<br>checking whether make sets $(MAKE)... yes<br>checking whether Fortran files must be preprocessed... no<br>checking for library containing dgemm... no<br>in /opt/intel/mkl/8.0/lib/32: checking for library containing dgemm... no<br>in /opt/intel/mkl721/lib/32: checking for library containing dgemm... no<br>in /opt/intel/mkl72/lib/32: checking for library containing dgemm... no<br>in /opt/intel/mkl701/lib/32: checking for library containing dgemm... no<br>in
/opt/intel/mkl70/lib/32: checking for library containing dgemm... no<br>in /opt/intel/mkl/mkl61/lib/32: checking for library containing dgemm... no<br>in /opt/intel/mkl/lib/32: checking for library containing dgemm... no<br>in /opt/intel/mkl61/lib/32: checking for library containing dgemm... no<br>in /cineca/prod/intel/lib: checking for library containing dgemm... no<br>checking for library containing dgemm... no<br>in /usr/local/lib: checking for library containing dgemm... no<br>in /cineca/prod/gnu/lib: checking for library containing dgemm... no<br>checking for library containing dgemm... no<br>in /usr/local/lib: checking for library containing dgemm... no<br>in /cineca/prod/gnu/lib: checking for library containing dgemm... no<br>setting BLAS_LIBS...<br>checking for library containing zggev... no<br>in /usr/local/lib: checking for library containing zggev... no<br>in /cineca/prod/gnu/lib: checking for library containing zggev... no<br>setting
LAPACK_LIBS...<br>checking for library containing fftwnd... no<br>in /usr/local/lib: checking for library containing fftwnd... no<br>in /cineca/prod/gnu/lib: checking for library containing fftwnd... no<br>setting FFT_LIBS...<br>setting MASS_LIBS...<br>checking for library containing mpi_init... none required<br>setting MPI_LIBS...<br>checking for library containing zggev... (cached) no<br>checking for library containing dgemm... (cached) no<br>checking for library containing vexp... no<br>checking for library containing fftwnd... (cached) no<br>checking for library containing mpi_init... (cached) none required<br>setting DFLAGS... -D__LINUX -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA<br>setting FDFLAGS... $(DFLAGS)<br>setting RANLIB... echo<br>setting MYLIB... blas_and_lapack<br>checking dependencies...<br>directory Modules : ok<br>directory clib : ok<br>directory PW : ok<br>directory CPV : ok<br>directory flib : ok<br>directory pwtools :
ok<br>directory upftools : ok<br>directory PP : ok<br>directory PWCOND : ok<br>directory Gamma : ok<br>directory PH : ok<br>directory D3 : ok<br>directory atomic : ok<br>directory Nmr : ok<br>all dependencies updated successfully<br>configure: creating ./config.status<br>config.status: creating make.sys<br>config.status: creating configure.msg<br>--------------------------------------------------------------------<br>ESPRESSO can take advantage of several optimized numerical libraries<br>(essl, fftw, mkl...). This configure script attempts to find them,<br>but may fail if they have been installed in non-standard locations.<br><br>The following libraries have been found:<br> BLAS_LIBS=<br> LAPACK_LIBS=<br> FFT_LIBS=<br>Please check if that is correct.<br><br>If any libraries are missing, you may specify a list of directories<br>to search and retry, as follows:<br> ./configure LIBDIRS="list of directories, separated by
spaces"<br><br>Parallel environment detected successfully.<br>Configured for compilation of parallel executables.<br><br>For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).<br><br><br>THIS IS OUTPUT AFTER <span style="color: rgb(255, 0, 0);">MAKE ALL</span> COMMAND<br><br>[zafar@localhost espresso-3.0]$ make all<br>test -d bin || mkdir bin<br>if test -d iotk ; then \<br> ( cd iotk ; if test "make" = "" ; then make TLDEPS= libiotk.a ; \<br> else make TLDEPS= libiotk.a ; fi ) ; fi<br>make[1]: Entering directory `/home/zafar/espresso-3.0/iotk'<br>cd src ; make libiotk.a<br>make[2]: Entering directory `/home/zafar/espresso-3.0/iotk/src'<br>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<br>gfortran: unrecognized option
'-cpp'<br>Warning: iotk_base.spp:20: Illegal preprocessor directive<br>Warning: iotk_base.spp:30: Illegal preprocessor directive<br> In file iotk_base.spp:55<br><br>character, parameter :: iotk_newline = __IOTK_NEWLINE<br> 1<br>Error: Expected an initialization expression at (1)<br> In file iotk_base.spp:56<br><br>character, parameter :: iotk_eos = __IOTK_EOS<br> 1<br>Error: Expected an initialization expression at (1)<br> In file iotk_base.spp:79<br><br>integer, parameter ::
iotk_header_kind = __IOTK_HEADER_KIND<br> 1<br>Error: Expected an initialization expression at (1)<br> In file iotk_base.spp:86<br><br>integer :: iotk_unitmin = __IOTK_UNITMIN<br> 1<br>Error: Expected an initialization expression at (1)<br> In file iotk_base.spp:87<br><br>integer :: iotk_unitmax = __IOTK_UNITMAX<br> 1<br>Error: Expected an initialization expression at (1)<br> In file iotk_base.spp:88<br><br>integer :: iotk_error_unit =
__IOTK_ERROR_UNIT<br> 1<br>Error: Expected an initialization expression at (1)<br> In file iotk_base.spp:143<br><br>integer, parameter :: iotk_maxrank = __IOTK_MAXRANK ! Controlled by cpp<br> 1<br>Error: Expected an initialization expression at (1)<br>make[2]: *** [iotk_base.o] Error 1<br>make[2]: Leaving directory `/home/zafar/espresso-3.0/iotk/src'<br>make[1]: *** [libiotk.a] Error 2<br>make[1]: Leaving directory `/home/zafar/espresso-3.0/iotk'<br>make: *** [libiotk] Error 2<br><br><br><br><span style="color: rgb(64, 160,
255);">MAKE.SYS FILE IS GIVEN BELOW</span><br><br><br># make.sys. Generated from make.sys.in by configure.<br><br># compilation rules<br><br>.SUFFIXES :<br>.SUFFIXES : .o .c .f .f90<br><br>.f90.o:<br> $(MPIF90) $(F90FLAGS) -c $<<br><br>.f.o:<br> $(F77) $(FFLAGS) -c $<<br><br>.c.o:<br> $(CC) $(CFLAGS) -c $<<br><br><br>CC = gcc<br>MPICC = mpicc<br>CFLAGS = -O3 -fomit-frame-pointer $(DFLAGS) $(IFLAGS)<br>CPP = cpp<br>CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)<br>F90 = g95<br>MPIF90 =
mpif90<br>F90FLAGS = $(FFLAGS) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)<br>F90FLAGS_NOOPT = $(FFLAGS_NOOPT) $(FDFLAGS) $(IFLAGS) $(MODFLAGS)<br>F77 = g95<br>MPIF77 = mpif77<br>FFLAGS = -O3 -cpp<br>FFLAGS_NOOPT = -O0 -cpp<br>LD = mpif90<br>LDFLAGS = <br>AR = ar<br>ARFLAGS = ruv<br>RANLIB = echo<br>BLAS_LIBS = <br>LAPACK_LIBS = <br>FFT_LIBS = <br>MPI_LIBS =
<br>MASS_LIBS = <br><br># -----------------------------<br># application-specific settings<br><br># See include/defs.h.README for a list of precompilation options<br># (possible arguments to -D or -U) and their meaning<br>DFLAGS = -D__LINUX -D__G95 -D__FFTW -D__USE_INTERNAL_FFTW -D__MPI -D__PARA<br>FDFLAGS = $(DFLAGS)<br>IFLAGS = -I../include <br>MODFLAGS = -I. -I../Modules -I../PW -I../PH -I../iotk/src<br><br>LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a<br># LIBS must contain the location of all needed external libraries<br>LIBS = $(LAPACK_LIBS) $(BLAS_LIBS) $(FFT_LIBS) $(MPI_LIBS) $(MASS_LIBS)<br># MYLIB can be one of
the following (depending on LIBS):<br># blas : compile the local copy of blas routines<br># lapack : compile the local copy of lapack routines<br># blas_and_lapack : all of the above - use this for a quick test<br># or if you don't have an optimized blas/lapack library<br># lapack_ibm : compile only lapack routines not present in IBM ESSL<br># use this together with IBM ESSL<br># lapack_t3e : compile only lapack routines not present in T3E scilib<br># use this together with T3E scilib<br># lapack_mkl : compile only lapack routines not present in Intel MKL<br># use this together with Intel
MKL<br>MYLIB = blas_and_lapack<br><br>BEST REGARDS<br><br>Muhammad Zafar<br>
PhD Scholar<br>
Department of Physics<br>
The Islamia University of Bahawalpur,Pakistan</td></tr></table>