Compiling Py-ChemShell-23.0.1 on RHEL Compatible OS

Hi Tom,

I am really sorry for this. It’s really frustrating. I am not able to solve this.

This folder is empty chemsh-py/chemsh/interfaces/dl_poly/intel/src/. Infect now even the ChemShell is crashed. I will check with IT guy from my Department and see if he can solve this or not.

Thanks,
Hafiz

Hi Hafiz,

No need to apologise, it’s very helpful for us to hear from you about your experience installing ChemShell so we can try and improve our installer, I’m just sorry that it’s not working for you right now.

Are you using ARC or another HPC platform? One possibility might be for me to try to get access to the machine you’re using so I can have a look directly. We can discuss this in direct messages if you want, I will need a bit more information to request an account on the system.

If there are no files in that directory, it does suggest that DL_POLY wasn’t built locally. Potentially that would make the MPI clash a bit easier to understand, I’m just not sure why that step has been skipped if it was requested.

All the best,
Tom

Hi Tom,

Thank you for your help.

MPI was causing a problem, but I manage to compile ChemShell with GNU and linked the DL_Poly with it. I will try to use this and see how it goes.

Thanks,
Hafiz