[Pw_forum] HELP

Fri Mar 4 14:17:02 CET 2016

It looks like it was initially set as with ifort as your regular fortran
compiler, but mpif90 uses gfortran.  So gfortran was reset as the regular
fortran compiler.

It also looks like it did not find the specific mpi libraries it needed:

"setting MASS_LIBS...
checking for library containing mpi_init... no
setting MPI_LIBS...
checking for library containing mpi_init... (cached) no"

You may not have the right "version" of mpi compiled, and may want to
recompile/reconfigure a version of mpi with the right libraries and with a
dependance on ifort and not gfortan.

This is just my gut feeling on how to solve this.  I hope this helps.

Also this section may help:
http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node14.html#SECTION00037700000000000000

Joshua D Davis
Michigan State University
On Fri, Mar 4, 2016, 3:15 AM PRATIK DAS <pratikdas63 at gmail.com> wrote:

> Respected sir,
> I am facing a problem with the installation of quantum espresso 5.2.0 in
> my server of 2processor(12 core each). Though mpi is installed, quantum
> espresso failed to detect the parallel environment. I am using centOs 6.5.
> Some output of the related commands are attached along with the quantum
> espresso configuration.
>
>
> [root at hpt espresso-5.2.0]# uname -a
> Linux hpt.local 2.6.32-431.el6.x86_64 #1 SMP Fri Nov 22 03:15:09 UTC 2013
> x86_64 x86_64 x86_64 GNU/Linux
>
>
> [root at hpt espresso-5.2.0]# gcc -v
> Using built-in specs.
> Target: x86_64-redhat-linux
> Configured with: ../configure --prefix=/usr --mandir=/usr/share/man
> --infodir=/usr/share/info --with-bugurl=
> http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared
> --enable-threads=posix --enable-checking=release --with-system-zlib
> --enable-__cxa_atexit --disable-libunwind-exceptions
> --enable-gnu-unique-object
> --enable-languages=c,c++,objc,obj-c++,java,fortran,ada
> --enable-java-awt=gtk --disable-dssi
> --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre
> --enable-libgcj-multifile --enable-java-maintainer-mode
> --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib
> --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686
> --build=x86_64-redhat-linux
> Thread model: posix
> gcc version 4.4.7 20120313 (Red Hat 4.4.7-4) (GCC)
>
>
> [root at hpt espresso-5.2.0]# icc -v
> icc version 13.0.1 (gcc version 4.4.7 compatibility)
>
>
> [root at hpt espresso-5.2.0]# which mpirun
> /opt/openmpi/bin/mpirun
>
> [root at hpt espresso-5.2.0]# echo $PATH
>
> /opt/openmpi/bin:/opt/intel/composer_xe_2013.1.117/bin/intel64:/opt/intel/composer_xe_2013.1.117/bin/intel64_mic:/opt/intel/composer_xe_2013.1.117/debugger/gui/intel64:/opt/openmpi/bin:/usr/lib64/qt-3.3/bin:/usr/kerberos/sbin:/usr/kerberos/bin:/opt/intel/composer_xe_2013.1.117/bin/intel64:/opt/intel/composer_xe_2013.1.117/bin/intel64_mic:/opt/intel/composer_xe_2013.1.117/debugger/gui/intel64:/usr/local/sbin:/usr/sbin:/sbin:/usr/local/bin:/usr/bin:/bin:/root/bin
>
>
> [root at hpt espresso-5.2.0]# ./configure --enable-parallel
> checking build system type... x86_64-unknown-linux-gnu
> detected architecture... x86_64
> checking for ifort... ifort
> configure: WARNING: using cross tools not prefixed with host triplet
> checking for Fortran compiler default output file name... a.out
> checking whether the Fortran 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 compiler... no
> checking whether ifort accepts -g... yes
> checking for Fortran flag to compile .f90 files... none
> checking for mpif90... mpif90
> checking whether we are using the GNU Fortran compiler... no
> checking whether mpif90 accepts -g... no
> checking version of mpif90... unknown, assuming gfortran
> configure: WARNING: parallel compiler mpif90 uses gfortran, but serial
> compiler ifort was detected
> configure: WARNING: assuming F90=gfortran, discarding ifort
> setting F90... gfortran
> setting MPIF90... mpif90
> checking for cc... cc
> checking whether we are using the GNU C compiler... yes
> checking whether cc accepts -g... yes
> checking for cc option to accept ISO C89... none needed
> setting CC... cc
> checking how to run the C preprocessor... cc -E
> checking for grep that handles long lines and -e... /bin/grep
> checking for egrep... /bin/grep -E
> checking for ANSI C header files... yes
> checking for sys/types.h... yes
> checking for sys/stat.h... yes
> checking for stdlib.h... yes
> checking for string.h... yes
> checking for memory.h... yes
> checking for strings.h... yes
> checking for inttypes.h... yes
> checking for stdint.h... yes
> checking for unistd.h... yes
> checking size of int *... 8
> checking malloc.h usability... yes
> checking malloc.h presence... yes
> checking for malloc.h... yes
> checking for struct mallinfo.arena... yes
> checking for gfortran... gfortran
> checking whether we are using the GNU Fortran 77 compiler... yes
> checking whether gfortran accepts -g... yes
> setting F77... gfortran
> using F90... gfortran
> setting FFLAGS... -O3 -g
> setting F90FLAGS... $(FFLAGS) -x f95-cpp-input
> setting FFLAGS_NOOPT... -O0 -g
> setting CFLAGS... -O3
> setting CPP... cpp
> setting CPPFLAGS... -P -C -traditional
> setting LD... mpif90
> setting LDFLAGS... -g -pthread
> setting AR... ar
> setting ARFLAGS... ruv
> checking whether make sets $(MAKE)... yes
> checking whether Fortran files must be preprocessed... no
> checking how to get verbose linking output from gfortran... -v
> checking for Fortran 77 libraries of gfortran...
> -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7
> -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 -L/lib/../lib64
> -L/usr/lib/../lib64 -L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../..
> -lgfortranbegin -lgfortran -lm
> checking for dummy main to link with Fortran 77 libraries... none
> checking for Fortran 77 name-mangling scheme... lower case, underscore, no
> extra underscore
> checking for library containing dgemm... no
> MKL not found
> in /opt/intel/composer_xe_2013.1.117/mkl/lib/intel64: checking for library
> containing dgemm... -lmkl_gf_lp64
> checking for library containing dspev... none required
> setting BLAS_LIBS... -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
> -lmkl_gf_lp64 -lmkl_sequential -lmkl_core
> setting LAPACK_LIBS...
> checking for library containing dfftw_execute_dft... -lfftw3
> setting FFT_LIBS... -lfftw3
> setting MASS_LIBS...
> checking for library containing mpi_init... no
> setting MPI_LIBS...
> checking for library containing mpi_init... (cached) no
> setting SCALAPACK_LIBS...
> setting DFLAGS... -D__GFORTRAN -D__STD_F95 -D__FFTW3
> setting IFLAGS... -I../include
> setting FDFLAGS... $(DFLAGS)
> checking for ranlib... ranlib
> setting RANLIB... ranlib
> checking for wget... wget -O
> setting WGET... wget -O
> configure: creating ./config.status
> config.status: creating include/fft_defs.h
> config.status: creating make.sys
> config.status: creating configure.msg
> config.status: creating install/make_wannier90.sys
> config.status: creating install/make_blas.inc
> config.status: creating install/make_lapack.inc
> config.status: creating include/c_defs.h
> config.status: include/c_defs.h is unchanged
> --------------------------------------------------------------------
> 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.
> If a required library is not found, the local copy will be compiled.
>
> The following libraries have been found:
>   BLAS_LIBS=-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
> -lmkl_gf_lp64  -lmkl_sequential -lmkl_core
>   LAPACK_LIBS=
>   FFT_LIBS= -lfftw3
> Please check if this is what you expect.
>
> 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 not detected \(is this a parallel machine?\).\
> Configured for compilation of serial executables.
>
> For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
> --------------------------------------------------------------------
> configure: success
>
> What is the procedure to install espresso parallely in my 24 core server?
> Thanks in advance.
>
> Best regards
> Pratik Kr. Das
>
>
> *Pratik Kr. Das*
> Research Fellow
> High Pressure and Temperature Lab
> Faculty of Science
> Jadavpur University
> Kolkata 700032
> Ph No. *+91-9674162216 <%2B91-9674162216>*
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