lmpiblacs problems while compiling on Centos HPC

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Just Got Here
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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
Threads 10
Posts 1632
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
Threads 10
Posts 1632
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
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Posts 4
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
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Posts 4
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
Threads 10
Posts 1632
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
Threads 1
Posts 4
Works great. Thank you!


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