Materials Studio

Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA, a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamics simulation, and quantum mechanics.

Materials Studio at NHPCC

There are two ways to run Materials Studio on Panthera cluster:

• Interactive mode
• Using subcastep command

Interactive mode

First, create an interactive job to connect to one of the compute nodes:

u111112@login1:~/wrkdir> srun -n 4 --mem=1G -p short -t 10 --pty /bin/bash
srun: job 57293 queued and waiting for resources
srun: job 57293 has been allocated resources
u111112@cn-12-1:~/wrkdir>

Then, you have to load the Materials Studio module:

u111112@cn-12-1:~/wrkdir> ml materials

Tip

In order to see all Materials Studio versions installed on Panthera you can type materials and press the Tab key twice. For more information on how to use modules, please visit this page.

Finally, you can use your software:

u111112@cn-12-1:~/wrkdir> your_software_command ...

Using subcastep command

This is the fast and easiest method most users prefer to load and run Materials Studio on the cluster. Simply on login node press subcastep command without any options to see it's help:

u111112@login1:~/wrkdir> subcastep
Create and submit job for MaterialsStudio-CASTEP

Usage: subcastep <INPUT> [OPTION]

        -n  <np>          Number of processors.
        -N  <n1[:n2]>     Number of nodes and number of tasks per node. 
        -m  <mem>         Memory required for job (GB).
        -p  <part>        Partition name to submit the job. (use 'sinfo')
        -v  <ver>         Software version. Available: 2017, 2023 Default: 2023
        -j  <jobname>     Default: name of input file.
        -l  <disk>        Disk space required for scratch (GB). Run on local hard disk.
        -t  <time>        run time of the job. Valid format: M, H:M:S, D-H, D-H:M
        -so <sopt>        Additional slurm options if needed.
        -no               Only write job file.
        -h | --help       Print this message and exit.

 Example:   subcastep input -n 16 -m 2 -p amd128 -t 1-0