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Materials Studio: Difference between revisions
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Compute Canada does not have permission to install Materials Studio centrally on all clusters. However, if you do have | Compute Canada does not have permission to install Materials Studio centrally on all clusters. However, if you do have valid Materials Studio licence(s) and software, below is a recipe will assist installing it in Compute Canada clusters in your account. | ||
= Installing Materials Studio 2018 = | = Installing Materials Studio 2018 = {{Panel|title=Note|panelstyle=SideCallout|content=This recipe has been tested for Materials Studio 2018. }} | ||
{{Panel|title=Note|panelstyle=SideCallout|content=This recipe has been tested for Materials Studio 2018. }} | If you have access to Materials Studio 2018, you will need two things to proceed. First, you must have the archive file that contains the installer. This file should be named <tt>MaterialsStudio2018.tgz</tt>. Second, you will must have the IP address / DNS name and the port of an already configured license server that you are going to use to connect to. | ||
Once you have these, upload the <tt>MaterialsStudio2018.tgz</tt> file to your /home folder on the cluster you intend to use. Then, run the command {{Command|MS_LICENSE_SERVER{{=}}<port>@<server> eb MaterialsStudio-2018-dummy-dummy.eb --sourcepath{{=}}$HOME}} | |||
Once you have these, upload the <tt>MaterialsStudio2018.tgz</tt> file to your home folder on the cluster you intend to use. Then, run the command | |||
{{Command|MS_LICENSE_SERVER{{=}}<port>@<server> eb MaterialsStudio-2018-dummy-dummy.eb --sourcepath{{=}}$HOME}} | |||
Once this command has completed, log out from the cluster and log back in. You should then be able to load the module through: | Once this command has completed, log out from the cluster and log back in. You should then be able to load the module through: | ||
{{Command|module load materialsstudio/2018}} | {{Command|module load materialsstudio/2018}} | ||
In order to be able to access the license server from the compute nodes, you will need to [[Technical support|contact our technical support]] so that we can | In order to be able to access the license server from the compute nodes, you will need to [[Technical support|contact our technical support]] so that we can configure our firewall(s) to permit the software to connect to your licence server. | ||
= Examples of Slurm Job Submission Scripts = | |||
The examples below assume that you have installed Materials Studio 2018 according to the instructions above. | |||
{{File|contents= | {{File|contents= | ||
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# Job to run | # Job to run | ||
RunDMol3.sh -np $SLURM_NTASKS Brucite001f | RunDMol3.sh -np $SLURM_NTASKS Brucite001f | ||
}} | |||
Below is an example of a Slurm job script that relies on Materials Studio's RunCASTEP.sh command: | |||
{{File|contents= | |||
#!/bin/bash | |||
#SBATCH --nodes=1 | |||
#SBATCH --ntasks=2 | |||
#SBATCH --mem-per-cpu=1M | |||
#SBATCH --time=0-12:00 | |||
module load materialsstudio/2018 | |||
DSD_MachineList="mpd.hosts" | |||
slurm_hl2hl.py --format MPIHOSTLIST >$DSD_MachineList | |||
export DSD_MachineList | |||
RunCASTEP.sh -np $SLURM_NPROCS castepjob | |||
if [ -f castepjob_NMR.param ]; then | |||
cp castepjob.check castepjob_NMR.check | |||
RunCASTEP.sh -np $SLURM_NPROCS castepjob_NMR | |||
fi | |||
}} | }} | ||