lmpiblacs problems while compiling on Centos HPC
Just Got Here
10:36:28 AM PST - Mon, Nov 4th 2019
Hello,

I have tried compiling NW Chem 6.6 and 6.8 from source on my cluster running centos-release-7-7.1908.0.el7.centos.x86_64

The error message that I get with both versions

/bin/ld: cannot find -lmpiblacs
collect2: error: ld returned 1 exit status
make: *** [all] Error 1


Is there a way for me to install this library externally from NwChem?

Thanks for your help!

Forum Vet
10:58:38 AM PST - Mon, Nov 4th 2019
If you are using Centos 7, NWChem is available from the EPEL 7 RPMs.
To install

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

Forum Vet
12:22:16 PM PST - Mon, Nov 4th 2019
If you need to install from source instead of the pre-compiled EPEL RPMs, you need the following packages installations

sudo yum install https://dl.fedoraproject.org/pub/epel/epel-release-latest-7.noarch.rpm
sudo yum update
sudo yum install python-devel gcc-gfortran openblas-devel openblas-serial64 openmpi-devel scalapack-openmpi-devel \
elpa-openmpi-devel tcsh openssh-clients which tar bzip

https://github.com/nwchemgit/nwchem/wiki/Compiling-NWChem#nwchem-68-on-centos-71fedora-27

Just Got Here
12:55:45 PM PST - Mon, Nov 4th 2019
Hey Edoapra,

Thanks for that information. I'll make sure that I can get those packages installed. I imagine that I'll need to install it from source in order to utilize the compute nodes on the cluster. If that isn't the case, let me know.

If I do have to compile it from source, I had already installed all of those packages.

Just Got Here
3:56:13 PM PST - Mon, Nov 4th 2019
Even after installing the package from EPEL 7 RPM, I am still unable to run or do anything with NWCHEM. It just says nwchem command not found.

Please advise.

Forum Vet
1:35:14 PM PST - Tue, Nov 5th 2019
rpm -q gives you the content of the rpm packages

$ rpm -q -l nwchem-openmpi
/usr/lib64/openmpi/bin/nwchem_openmpi

Then, you need the following settings
 
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib/
export PATH=/usr/lib64/openmpi/bin:$PATH

Now you are ready to run NWChem with the command

mpirun -np 2 nwchem_openmpi "input file name"

Just Got Here
9:30:17 AM PST - Wed, Nov 6th 2019
Works great. Thank you!


Forum >> NWChem's corner >> Compiling NWChem