Installing and running NWChem

[Bidhanchandra Garain]

Hi, 

I am new to NWChem. I tried basic installation 

sudo apt-get install nwchem and version is 6.6+r27746-4build1.

After installation, I tried running a job but it got terminated with the following error,

Last System Error Message from Task 0:: No such file or directory.

I want to use the namd module which is recently been added to NWChem. Should I download and compile other version of it?

Thank you,

Bidhan

[Edoardo Aprà]

I would not recommend using NWChem 6.6 since it might not have the functionality you need.

You can look a the install instructions for Ubuntu at the versions 7.02 release page

https://github.com/nwchemgit/nwchem/releases

More details on how to install and use NWChem at

https://nwchemgit.github.io