Initial Setup (flory)

In High-Performance computing (HPC) there are several compiler and message passing systems for users to choose. Selecting a combination of compiler and message passing systems for a particular computational job is an involved process, depending upon the intricacies of the calculation and the specifications of the HPC system. This initial setup tutorial will guide the user in setting up a new account to use the most common combination of compiler and message passing system: GNU Compiler Collection, and Open MPI.

Set Defaults

Most of the scripts and programs are located in the

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

path and it's sub-directories. For the curious, to see what is currently in

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

/bin

, use the Template:Code command. You should see something like this:

user $ls

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

/bin

lmp-config  pw.x-config  selector-compiler  selector-mpi

The selector-compiler and selector-mpi scripts will be used for setting up a new account.

GNU Compiler Collection

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

/bin/selector-compiler

Open MPI

{{HPC-Base-Dir}}

Parameter unnamed not defined. For correct usage see template's documention.

/bin/selector-mpi