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@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@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@hpt espresso-5.2.0]# icc -v icc version 13.0.1 (gcc version 4.4.7 compatibility) [root@hpt espresso-5.2.0]# which mpirun /opt/openmpi/bin/mpirun [root@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@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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