[Pw_forum] HELP

[PRATIK DAS]

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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