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 that depends 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 Template:Code and Template:Code scripts will be used for setting up a new account.

GNU Compiler Collection

To setup the GNU Compiler Collection for the currently running environment:

user $source

{{HPC-Base-Dir}}

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

/bin/selector-compiler -g

Setup GNU compiler and libraries.

Open MPI

To setup Open MPI that has been compiled with the GNU compiler for the currently running environment:

user $source

{{HPC-Base-Dir}}

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

/bin/selector-mpi -o

Set MPI to Open MPI with GNU compiler.