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Materials Studio: Difference between revisions
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= Installing Materials Studio 2018 = {{Panel|title=Note|panelstyle=SideCallout|content= | = Installing Materials Studio 2018 = {{Panel|title=Note|panelstyle=SideCallout|content=These instructions have been tested with 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 | 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 must have the IP address (or DNS name) and the port of an already configured license server to which you will connect. | ||
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Once this command has completed, log out from the cluster and log back in. You should then be able to load the module | Once this command has completed, log out from the cluster and log back in. You should then be able to load the module with | ||
{{Command|module load materialsstudio/2018}} | {{Command|module load materialsstudio/2018}} | ||
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In order to be able to access the license server from the compute nodes, you will need to [[Technical support|contact | In order to be able to access the license server from the compute nodes, you will need to [[Technical support|contact technical support]] so that we can configure our firewall(s) to allow the software to connect to your licence server. | ||
== Team installation == <!--T:6--> | == Team installation == <!--T:6--> | ||
If you are a PI holding the Materials Studio licence, you can install Materials Studio once | If you are a PI holding the Materials Studio licence, you can install Materials Studio once for all your group members. Since normally team work is stored in the <code>/project</code> space, determine which project directory you want to use. Suppose it is <code>~/projects/A_DIRECTORY</code>, then you will need to know these two values: | ||
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With these values known, install Materials Studio | With these values known, install Materials Studio. | ||
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# Change | # Change the default group to your team's <code>def-</code> group, e.g., {{Command|newgrp $PI_GROUP}} | ||
# Open the permissions of your project directory so your team can access it, e.g., {{Command|chmod g+rsx $PI_PROJECT_DIR}} | # Open the permissions of your project directory so your team can access it, e.g., {{Command|chmod g+rsx $PI_PROJECT_DIR}} | ||
# Create a install directory within | # Create a install directory within /project, e.g., {{Command|mkdir $PI_PROJECT_DIR/MatStudio2018}} | ||
# Install the software, e.g., {{Command|MS_LICENSE_SERVER{{=}}<port>@<server> eb MaterialsStudio-2018-dummy-dummy.eb --installpath{{=}}$PI_PROJECT_DIR/MatStudio2018 --sourcepath{{=}}$HOME}} | # Install the software, e.g., {{Command|MS_LICENSE_SERVER{{=}}<port>@<server> eb MaterialsStudio-2018-dummy-dummy.eb --installpath{{=}}$PI_PROJECT_DIR/MatStudio2018 --sourcepath{{=}}$HOME}} | ||
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Before the software can be run | Before the software can be run: | ||
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# | # Run this command. {{Command|module use $PI_PROJECT_DIR/MatStudio2018/modules/2017/Core/}} | ||
#* Your team members may wish to add this to their <code>~/.bashrc</code> file. | #* Your team members may wish to add this to their <code>~/.bashrc</code> file. | ||
# Load the materialsstudio module, i.e., {{Command|module load materialsstudio}} | # Load the materialsstudio module, i.e., {{Command|module load materialsstudio}} | ||
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'''NOTE:''' | '''NOTE:''' Be sure to replace variables PI_GROUP and PI_PROJECT_DIR with their appropriate values. | ||
= Examples of Slurm job submission scripts = <!--T:13--> | = Examples of Slurm job submission scripts = <!--T:13--> | ||
The examples | The following examples assume that you have installed Materials Studio 2018 according to the above instructions. | ||
{{File|contents= | {{File|contents= | ||
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If you require | If you require an earlier version of Materials Studio than 2018, you will need to install in into a [[Singularity]] container. This involves: | ||
# Creating a Singularity container with a compatible distribution of Linux installed in it. | # Creating a Singularity container with a compatible distribution of Linux installed in it. | ||
# Installing Materials Studio into that container. | # Installing Materials Studio into that container. | ||
# Uploading the Singularity container to your account and using it there. | # Uploading the Singularity container to your account and using it there. | ||
#* NOTE: In order to be able to access the license server from the compute nodes, you will need to [[Technical support|contact | #* NOTE: In order to be able to access the license server from the compute nodes, you will need to [[Technical support|contact technical support]] so that we can configure our firewall(s) to allow the software to connect to your licence server. | ||
Please be aware that you might be restricted to whole-node (single-node) jobs as the version of MPI inside the container might not be able to be used across nodes. | Please be aware that you might be restricted to whole-node (single-node) jobs as the version of MPI inside the container might not be able to be used across nodes. | ||
</translate> | </translate> | ||