compiling error on fedora with openmpi

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Hi everyone,

I was trying to install nwchem on my fedora computer. It keeps occur error when compiling.


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 `/local/zhu/Nwchem-6.5/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

my build scrip is :

  1. !/bin/csh

set echo
set verbose

setenv NWCHEM_TOP "/local/zhu/Nwchem-6.5"

setenv FC ifort

setenv USE_MPI y
setenv USE_MPIF y
setenv USE_MPIF4 y
setenv MPI_LOC /usr/lib64/openmpi
setenv MPI_LIB /usr/lib64/openmpi/lib
setenv MPI_INCLUDE /usr/lib64/openmpi/include
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi "

cd $NWCHEM_TOP/src
make nwchem_config
make FC=ifort >& make.log



$ mpif90 -show
gfortran -I/usr/include/openmpi-x86_64 -pthread -m64 -I/usr/lib64/openmpi/lib -L/usr/lib64/openmpi/lib -lmpi_f90 -lmpi_f77 -lmpi

Any idea of what the error could be?

Edited On 2:35:19 PM PDT - Sat, Apr 4th 2015 by Eenjoyzoo

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Posts 855
Please try the following
setenv LIBMPI "-lmpi_f90 -lmpi_f77 -lmpi -pthread "
setenv MPI_INCLUDE /usr/include/openmpi-x86_64

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This depends on Fedora release:

Fedora 19:
-lmpi -lmpi_f90 -lmpi_f77

Fedora 20:
-lmpi -lmpi_usempi -lmpi_mpifh

Fedora 21:
-lmpi -lmpi_usempif08 -lmpi_mpifh


Have you tried installing with yum?

yum install nwchem-openmpi
Edited On 3:36:39 PM PDT - Wed, Apr 8th 2015 by Marcindulak

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