Exciting

Overview

EXCITING is full-potential linearised augmented-plane wave (FP-LAPW) code with many advanced features. It has been compiled with the Intel v12.0.5 compiler with the Intel Math Kernel Library v10u3 (which also provides the FFT functions). The executables will automatically take advantage of Sandybridge and Ivybridge extra hardware features if run on those nodes.

There are two versions of EXCITING installed on the CSF:

• beryllium – the new code base as described at http://exciting-code.org/. This can run in serial, multi-threaded (OpenMP) or multi-node (MPI) modes.
• 0.9.224 – the old deprecated code base as described at http://exciting.sourceforge.net/index_old.html. This can run in serial or multi-threaded (OpenMP) modes. It is recommended that the newer version be used as the old code is no longer actively developed.

Restrictions on use

All users may access this software. It is licensed under the GNU GPL. Please see the EXCITING FAQ for license and citation details.

Set up procedure

To access the software you must first load the required modulefiles:

For the NEW beryllium code OpenMP multi-core shared memory parallelism (or serial):

module load apps/intel-12.0/exciting/beryllium

For new NEW beryllium code multi-node (MPI) parallelism using InfiniBand (faster networking)

module load mpi/intel-12.0/openmpi/1.6-ib
module load apps/intel-12.0/exciting/beryllium

For the NEW beryllium code multi-node (MPI) parallelism using Ethernet (slower networking)

module load mpi/intel-12.0/openmpi/1.6
module load apps/intel-12.0/exciting/beryllium

For OLD code serial or multi-core/SMP (OpenMP) single node shared memory parallelism:

module load apps/intel-12.0/exciting/0.9.224

The above modulefiles will load all necessary compiler modulefiles.

Running the application

Please do not run Exciting on the login node. Jobs should be submitted to the compute nodes via batch.

Note that after loading the exciting modulefile, the exciting executable (and others) are in your path. You can also find the species files in the directory:

$EXCITING_HOME/species/

If you wish to set the sppath option in your exciting.in file the use the absolute value of this path – the output of the command:

echo $EXCITING_HOME/species/

Serial batch job submission

Make sure you have the required Exciting modulefile loaded then create a batch submission script, for example:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd             # Job will run from the current directory
#$ -V               # Job will inherit current environment settings

# To run the beryllium version:
excitingser

# To run the old 0.9.224 version:
export OMP_NUM_THREADS=$NSLOTS
exciting

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel Multi-core/SMP batch job submission

Make sure you have the required Exciting modulefile loaded then create a batch submission script, for example:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd             # Job will run from the current directory
#$ -V               # Job will inherit current environment settings
#$ -pe smp.pe 8     # Number of cores (16 is the maximum)

# $NSLOTS automatically set to the number you used above
export OMP_NUM_THREADS=$NSLOTS

 # To run the beryllium version:
excitingsmp

# To run the old 0.9.224 version:
exciting

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

Parallel Multi-node/MPI batch job submission with InfiniBand Networking

Make sure you have the required Exciting modulefiles loaded then create a batch submission script, for example:

#!/bin/bash
#$ -S /bin/bash
#$ -cwd                  # Job will run from the current directory
#$ -V                    # Job will inherit current environment settings
#$ -pe orte-24-ib 48     # Number of cores (multiple of 24 required, minimum 48)

# Only available with beryllium
mpirun -n $NSLOTS excitingmpi

Submit the jobscript using:

qsub scriptname

where scriptname is the name of your jobscript.

For further details of which parallel environments can be specified in the $# -pe line please see the Parallel Jobs page.

Template Processing with xsltproc

If using xsltproc to generate visualizations, as described at the EXCITING Templating Tools page, please run this as a serial batch job. xsltproc should not be run on the login node.

A simple batch script can be used.

#!/bin/bash
#$ -S bash
#$ -cwd
#$ -V
#$ -l short   # optional but post-processing is often a short task

xsltproc template.xsl data.xml > outputfile

Change the names of the input and output files to match your own. Submit the jobscript using:

qsub jobscript

where jobscript is the name of the script file.

Further info

• PDF documentation is available on the CSF in the directory tree:

  $EXCITING_HOME/docs/

• Current EXCITING website
• Old EXCITING website

Updates

8-June-2014 – Beryllium version installed