Software and Modules

Yes, when you start an interactive terminal session or submit a batch script, the modules ohpc, gnu8, openmpi3, and cmake are automatically loaded. If your code uses Intel compilers, you will want to manually unload gnu8 and openmpi3 to prevent conflicts.

The exception: If you are working in a terminal in an Open OnDemand interactive desktop session, nothing is loaded by default and you will need to manually load any necessary modules.

Load the module, find the path to the executable by checking the $PATH variable, then list the contents.  For example:

module load lammps
echo $PATH
ls /opt/ohpc/pub/apps/lammps/3Mar20/bin
lmp_mpi

There are a few different possibilities:

• You are not in an interactive session. Modules are not available on the login nodes. You may request an interactive session by using the command interactive. 
• Your shell is not set to bash. If this is the case, contact our consultants so that they can reset it for you.

• You have modified or deleted your ~/.bashrc. If this is the case, open (if the file exists) or create and open (if the file is missing) the file .bashrc in your home directory and add the lines:
  

  if [ -f /etc/bashrc ]; then
          . /etc/bashrc
  fi

If you are able to compile your software you can take advantage of most of the AMD Zen architecture.

Neither of these compiler versions (GCC 9 or LLVM 9) is available on Puma so you will have to build that first.  If you use GCC 8.3 you can set znver1 instead.

Windows applications can't be run on HPC, however, AWS has been used successfully for Windows software with GPU needs. It’s easy to set up, cost effective, and very scalable. Amazon also has a cloud credit for research program available
https://aws.amazon.com/government-education/research-and-technical-computing/cloud-credit-for-research/ [aws.amazon.com]

Intel compilers are optimized for Intel processors. There is some debate around the concept of unfair CPU dispatching in Intel compilers. By default, software on the HPC clusters is built with GCC (on Puma it is GCC 8.3).  This is in keeping with our preference for community software.

You need to belong to a special group called g03.  You can request to be added by submitting a help ticket. This is a constraint in Gaussian that other modules do not have.

Ansys has the Distributed capability built in to increase performance. Ansys uses the Intel compiler and so uses Intel MPI.  By default, we load OpenMPI, so you will need to do this: 

module unload gnu8 openmpi3
module load intel
module load ansys

Instructions on accessing custom packages are under Accessing Custom Packages from a Jupyter Session in our documentation on Using and Installing Python.