Compiling NWChem Ubuntu 17.10

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Posts 7
I tried to compile the NWchem by following the steps:

I put in my bash.bashrc

export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y

After,

make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make

The following message appeared after the make command:

checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5.6.3/comex/configure failed for comex
GNUmakefile:652: recipe for target 'build/config.status' failed
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory '/scr/programas/nwchem-6.8/src/tools'
GNUmakefile:103: recipe for target 'libraries' failed
make: *** [libraries] Error 1

Could someone help me, please?

Forum Vet
Threads 10
Posts 1632
What is the output of the commands

mpif90 -show

head -30 $NWCHEM_TOP/src/tools/build/config.log

cat $NWCHEM_TOP/src/tools/build/comex/config.log

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Posts 22
The MPI library has not been assigned. You can consider the suitable libraries from command "mpif90 -show".

Below is a bash script I used to compile NWChem 6.8 with OpenMPI 1.8.1 on Ubuntu 17.10.

Note that the lines highlighted in red should be adjusted to satify the library/environment of your system.


export NWCHEM_TOP=/home/rangsiman/nwchem-6.8
export NWCHEM_TARGET=LINUX64
export MAKE=/usr/bin/make
export USE_NOFSCHECK=TRUE

export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export USE_PYTHONCONFIG=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y


export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local/openmpi-1.8.1
export MPI_LIB=/usr/local/openmpi-1.8.1/lib
export MPI_INCLUDE=/usr/local/openmpi-1.8.1/include
export LIBMPI="-lmpi_usempi -lmpi_mpifh -lmpi"
export LD_LIBRARY_PATH=/usr/local/openmpi-1.8.1/lib/:$LD_LIBRARY_PATH


make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make


Rangsiman
Edited On 12:05:43 AM PDT - Mon, Oct 14th 2019 by Rangsiman


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