Could you tell me a bit about installing Schrödinger software on a cluster? What is required?

Chapter 6 of the Installation Guide provides detailed configuration instructions for remote job submission, including submission to clusters.

Briefly, the installation of the Schrodinger software must reside in the same path on every node of the cluster, including the head node. The easiest way to accomplish this is to install the software once, and then share the installation to all the other nodes using NFS or some other shared filesystem. You must also make sure that all the nodes can access the head node via passwordless ssh, and that the head node can make TCP/IP socket connections to the compute nodes on ports above 1024. The compute nodes must also be able to make TCP/IP socket connections to the head node. Schrodinger officially supports PBS, LSF, SGE, and Torque queuing systems.

Once you have installed and configured the software, you can check your installation, by doing:

$SCHRODINGER/run installation_check.pl -testall

This will run some tests, print a summary with advice, and also create a .tar.gz file that you can send to 'help@schrodinger.com' for further assistance if needed.

Keywords: cluster queue installation

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