From NWChem
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| 5:58:24 AM PDT - Fri, Jun 13th 2014 |
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hi,
I'm trying to install the last version of nwchem
this in my env-file.sh
- !/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
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