Cluster Configuration Requirements

Like any other host, each compute node must have access to a license, the software and the job-related files. The requirements can be stated as follows:

Schrödinger software installations must be available to all hosts: the job submission host, the manager node, the queue host (if different from the manager node), and the compute nodes. These installations must contain the same software versions, but they could be in separate physical installations.

To reduce network traffic, Schrödinger software should be installed either on each compute node’s local disk, or on a file system that is accessible internally to all cluster nodes (that is, one that does not create network traffic through the manager node to the external network).

The job submission host and the compute nodes must be able to open socket connections to the FlexLM license server.

The license file can be stored on the external network, the internal network, or copied to each node. Since this file is small, the location does not matter.

3. Compute nodes and job submission hosts must be able to open socket connections to the host that runs the queuing software (usually the manager node). By default, ports above 1024 must be open for socket connections, unless the proxyport setting is used in the hosts file for the cluster queue (see The Hosts File).

Passwordless SSH must be enabled:

from the job submission host to the manager node;
from the compute nodes to the manager node.

The host that runs the queuing software (the queue host) must have a static host name that is resolvable from any host that submits jobs or runs jobs, and the host name must always be associated with the same physical host. Communications addressed to that host name must not be redirected to another physical host. This host is usually the manager node.

For MPI parallel execution, the following are required in addition:

Passwordless SSH must be enabled between compute nodes.