Issue using NWChem compiled from source

[Liam]

Hi,

I have tried to compile NWChem myself on a HPC. I have attached the compilation script I have used. When I try to run jobs with this build I get the following error:

/home/uccalmo/interfaces/nwchem-7.2.2/bin/nwchem: error while loading shared libraries: libmkl_intel_lp64.so.2: cannot open shared object file: No such file or directory

If you can help me out here it would be greatly appreciated.

Many thanks,

Liam

[Edoardo Aprà]

You need to set the environment variable to point the directory where libmkl_intel_lp64.so.2  is installed on your system.

For example, if you are using a recent Intel installation bundle, libmkl_intel_lp64.so.2 should under the /opt/intel tree and the following command might fix the LD_LIBRARY_PATH setting (assuming you are using bash shell)

export LD_LIBRARY_PATH=$(dirname $(find /opt/intel/ -name libmkl_intel_lp64.so.2)):$LD_LIBRARY_PATH

[Liam]

I have added that with the path to a shared folder with that libmkl file in. However, I am still getting the same issue with a newly compiled version.

I have attached the compilation script this time

Thanks

[Edoardo Aprà]

What is the output of the following commands

ldd /home/uccalmo/chemsh-builds/interfaces/nwchem-7.2.2/bin/LINUX64/nwchem

find /shared/ucl/apps/intel/ -name libmkl_intel_lp64.so.2