compilation problem

From NWChem

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Hello everbody,

I got a strange message during the compilatiion


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 minix/config.h usability... no
checking minix/config.h presence... no
checking for minix/config.h... no
checking whether it is safe to define __EXTENSIONS__... yes
checking for C compiler vendor... gnu
checking whether a simple C MPI program compiles... no
configure: error: in `/home/kernel02/nwchem-6.1.1-src/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details


What libraries are missing? I already installed gcc gfortran and the neccessary libraries. Moreover openmpi- 2.9.2 and the latest intel mkl library 2013.0.079 are also correctly installed (eg. ifort -v gives 13.00)
I use debian 6.0.6 on a dual core laptop
What goes wrong?


the compilation script runs like this:

export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/home/kernel02/nwchem-6.1.1-src/
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
  1. export MPI_LOC=/opt/openmpi-1.6.1
export MPU_LOC=/opt/openmpi-1.2.9
export MPI_LIB=$MPI_LOC/lib
export MPI_INCLUDE=$MPI_LOC/include
  1. export LIBMPI="-L$MPI_LIB -lmpi -lopen-pal -lopen-rte"
  2. export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export LIBMPI="-L$MPI_LIB -lmpi_f90 -lmpi_f77 -lmpi -lpthread -lopen-pal -lopen-rte"
  1. export ARMCI_NETWORK=OPENIB (if you using IB)
export LARGE_FILES
  1. export PYTHONHOME=/usr/lib/python2.7
  2. export PYTHONVERSION=2.7
  3. export USE_PYTHON64=yes
export NWCHEM_MODULES=all python
export BLASOFT=y
  1. export BLASOFT="-L/usr/local/ATLAS -lf77blas -latlas"
export BLASOFT="-L/usr/lib/atlas-base -llapack -lf77blas -latlas"
  1. export BLASOFT="-L/opt/acml5.3.0/gfortran64_fma4_mp_int64/lib/-libacml"
  2. export BLASOFT="-L/opt/intel/composer_xe_2011_sp1.7.256/mkl/include/intel64/ilp64"
  3. export BLASOPT="-Wl,-rpath,/opt/intel/composer_xe_2013.0.079/mkl/lib/intel64 -L/opt/intel/composer_xe_2013.0.079/mkl/lib/intel64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_openmpi_ilp64 -lmkl_scalapack_ilp64 -Wl,--end-group"
  4. export BLASOPT="-Wl,-rpath,/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 -L/opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64 -Wl,--start-group -lmkl_gf_ilp64 -lmkl_core -lmkl_sequential -Wl,--end-group"

  1. export FC=/opt/openmpi-1.6/bin/mpif90
  2. export CC=/opt/openmpi-1.6/bin/mpicc
export FC=gfortran
export CC=gcc
  1. export CC=icc
  2. export FC=ifort

cd $NWCHEM_TOP/src
make CC=gcc FC=gfortran
  1. make CC=mpicc FC=mpif90
  2. make CC=icc FC=ifort >& make.log &



Thank you in advance

Greetings alfred

Forum Vet
Threads 9
Posts 1472
unset CC
Alfred
Please unset CC and retry.
A more stable compilation will materialize if you type

make FC=ifort

If you still get a failure, please point us to a URL where you have uploaded
$NWCHEM_TOP/src/tools/build/config.log

Gets Around
Threads 32
Posts 69
Getting the same error on RHEL...
tried with
make FC=f90 CC=gcc

checking whether it is safe to define __EXTENSIONS__... yes
checking for C compiler vendor... gnu
checking for perl... /usr/bin/perl
checking for base gcc compiler... cc
checking whether a simple C MPI program compiles... no
configure: error: in `/home/user/nwchem/nwchem-6.1.1-src/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Error 1
make: *** [libraries] Error 1

Forum Vet
Threads 9
Posts 1472
Please post the output of the commands

f90 -v

gcc -v

mpicc -v

mpif90 -v


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