Ada: Siesta

Introduction

Siesta software is installed at IDRIS.

Availability

Siesta was compiled in parallel MPI. The following versions are available:

  • 3.1
  • 3.2 (default version)

The executable file for launching the code is named siesta_par.

To have access to the executable files which we have compiled, you must first complete the Siesta user agreement. This consists of accepting their terms by going on Siesta user agreements and clicking on “I agree”. Following this, you must inform the IDRIS user support team in writing (by e-mail) that you have agreed with the Siesta terms before you will be given access to this software.

Comment: IDRIS may be required to inform Siesta administrators of which users have access to this product at IDRIS.

Launching script

To load the software environment, it is necessary to launch the following command:

module load siesta

Example of submission script

The following is an example of a launching script for a calculation executed in the WORKDIR :

job.ll
# @ job_name         = siesta_par
# @ job_type         = parallel
# @ total_tasks      = 8
# @ wall_clock_limit = 1:00:00
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load siesta
 
### Command echoes ###
set -x
 
### Run the calculation ###
poe siesta_par < H2O.fdf > H2O.out

The following is an example of a launching script for a calculation executed in the TMPDIR :

job.ll
# @ job_name         = siesta_par
# @ job_type         = parallel
# @ total_tasks      = 8
# @ wall_clock_limit = 1:00:00
# @ output           = $(job_name).$(jobid)
# @ error            = $(job_name).$(jobid)
# @ queue
 
### Module initialisation ###
module load siesta
 
### Command echoes ###
set -x
 
### Copy to the TMPDIR ###
cp ./* $TMPDIR
 
### Run the calculation ###
cd $TMPDIR
poe siesta_par < H2O.fdf > H2O.out
 
### Copy to the submission folder ###
cd -
cp $TMPDIR/* .

Parameters specific to the software

If you wish to modify the Siesta source files and, therefore, compile Siesta yourself, we propose that you use the files as here described. Copy the ''Siesta_par.mk'' file into the Siesta Src/Sys directory. Replace the makefile which is already in the Siesta Src/MPI with ''Makefile''. To avoid renaming your files, you can create a symbolic link (arch.make) in the Src directory which points to Siesta_par.mk. For example, from the Src directory :

ln -s Sys/Siesta_par.mk arch.make