CSD-System

DRAFT DRAFT DRAFT – SOFTWARE NOT READY FOR USE

Overview

CSD-System is a suite of tools for structural chemists. It includes the CSD Python API and GoldSuite.

Version 2018 is installed on the CSF.

Restrictions on use

This is not free or open source software. To gain access

• you must be an employee or student (PG or UG) of the University of Manchester.

The software may be used for

• any and all scientific research purposes, for publishable or proprietary work, and in any collaboration which does not involve payment of fees between the partners

Set up procedure

To access the software you must first load the modulefile:

module load apps/path/to/module/n.m

Running the application

Please do not run XXX on the login node. Jobs should be submitted to the compute nodes via batch.

Serial batch job submission

Make sure you have the modulefile loaded then create a batch submission script, for example:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd             # Job will run from the current directory
#$ -V               # Job will inherit current environment settings

APP arg1 arg2 > out.log

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel batch job submission

Given an example parallel jobscript, including suitable PE

Further info

• APP website

Updates

None.