error compiling nwchem-7.0.2 centos 7

[Mike Mazanetz]

Dear Forum,

I ran the enclosed script to compile nwchem on centos7.

I used the mpi location which was in AMBER

The output is enclosed.

The error is on the last few lines of the output.txt

 

                         checking for library containing MPI_Init... no

                         configure: error: test for COMEX_NETWORK=MPI_TS failed

                         configure: error: ../../ga-5.7.2/comex/configure failed for comex

                         make[1]: *** [build/config.status] Error 1

                         make[1]: Leaving directory `/usr/local/NWChem/nwchem-7.0.2/src/tools'

                         make: *** [libraries] Error 1

 

Can anyone offer assistance to understand where the problem stems from and how t fix it.

 

Thanks,

mike

[Edoardo Aprà]

On Centos 7, you could  install the NWChem 7.0.2 RPM from EPEL7

sudi yum install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm

sudo yum update

sudo yum install nwchem-openmpi.x86_64

[Mike Mazanetz]

Hi,

thanks.  I had already the latest nwchem-openmpi installed.

Can you advise on how I can edit the script to export this openmpi version?  Or what I need to change in the script?

cheers,

mike

[Mike Maza]

Dear Edoardo,

thank you for your support.

The nwchem was up to date.

Are you able to suggest a change to the script or tell me where I can point to the nwchem-openmpi library/include/bin to make this work?

Many thanks.

Mike

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[Edoardo Aprà]

module load openmpi-x86_64

[Edoardo Aprà]

The name of the binary is

nwchem_openmpi

[Mike Maza]

Hi,

thanks for that.  It now works.  No need to create the script as you pointed out.

sudo yum install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm

sudo yum update

sudo yum install nwchem-openmpi.x86_64

source /etc/profile.d/nwchem.sh
module load mpi/openmpi-x86_64
echo -e "geometry\nH 0 0 0\nH 0 0 1\nend\nbasis\nH library STO-3G\nend\ntask dft energy" > test.nw && mpiexec -np 2 `which nwchem_openmpi` test.nw

as per :

https://bugzilla.redhat.com/show_bug.cgi?id=1105209

best,

mike

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