install nwchem


Clicked A Few Times
hi,
I'm trying to install the last version of nwchem
this in my env-file.sh


  1.  !/bin/bash
export NWCHEM_TOP=/opt/Nwchem-dev.revision25716-src.2014-06-09
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all"
export NWCHEM_MPIF_WRAP=/opt/openmpi-1.8.1/bin/mpif90
export NWCHEM_MPIC_WRAP=/opt/openmpi-1.8.1/bin/mpicc
export NWCHEM_MPICXX_WRAP=/opt/openmpi-1.8.1/bin/mpicxx
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_INCLUDE="-I/opt/openmpi-1.8.1/bin/include"
export MPI_LIB="-L/opt/openmpi-1.8.1/lib/openmpi -L/opt/openmpi-1.8.1/lib"
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -lm -Wl,--export-dynamic -lrt -lnsl -lutil -lm -ldl"
export FC=gfortran
export CC=gcc
export CXX=g++
export ARMCI_NETWORK=MPI-MT
export MSG_COMMS=MPI


I use this command:

- sh ./env-file.sh
than in ./src
- make nwchem_config
- make FC=gfortran >& make.log

this is my make.log file


configure: error: in `/opt/Nwchem-dev.revision25716-src.2014-06-09/src/tools/build':
configure: error: could not compile simple C MPI program
See `config.log' for more details
make[1]: *** [build/config.status] Errore 1
make: *** [libraries] Errore 1
[/code]



how can I solve this 'error'?
regards

marcel

Clicked A Few Times
config.log
Please check /opt/Nwchem-dev.revision25716-src.2014-06-09/src/tools/build/config.log

The error reported will tell you what has gone wrong. Adjust accordingly
-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
Dr. O. Baris Malcioglu,
University of Liege,
Bât. B5 Physique de la matière condensée
allée du 6 Août 17
4000 Liège 1
Belgique


Forum >> NWChem's corner >> Compiling NWChem