SALMON
Photo-excited electron dynamics simulator based on time-dependent density functional theory using real-time, real-space grids. It can perform calculations of linear photo-response and nonlinear photo-response to pulse radiation in a variety of systems including isolated systems, periodic systems, interfaces/surfaces, etc. It can perform massively parallel calculations in systems consisting of thousands of atoms, and it can also perform multiscale simulation of electron-electromagnetic field-coupled dynamics.
Reference
Official home Page: https://salmon-tddft.jp/index.html
Official Document: https://salmon-tddft.jp/documents.html
LAMMPS on MateriApps: https://ma.issp.u-tokyo.ac.jp/en/app/326
Installed versions (2024-04-25)
SALMON
v2.2.0
How to use SALMON on ISSP Supercomputers
Hereafter, please replace $MA_ROOT with the following directory:
System B: /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5
System C: /home/issp/materiapps/PrgEnv-intel_8.3.3
Preparation
SALMON is installed under
$MA_ROOT/salmon/The following command
$ source $MA_ROOT/salmon/salmonvars.shsets the root directory of the latest installed version of SALMON as an environment variable SALMON_ROOT , and adds the directory including the executable binary file, $SALMON_ROOT/bin , to the environment variable PATH .
The latest version of SALMON may be updated without announcement. If you want to fix the version, please source the configuration file with the version number.
Executable binary file
The executable binary file is salmon . On ISSP supercomputer, srun (ohtaka) or mpiexec (kugui) is required even if run as a single process.
Directories of sample files
Official sample files are available from
$SALMON_ROOT/samplesUse them after copying into your space:
$ cp -r $SALMON_ROOT/samples .How to run SALMON jobs
A sample job script file, salmon.sh, is available from
$MA_ROOT/salmon/sample_jobscript/Copy salmon.sh to the working directory, then rename the input file name in salmon.sh, C2H2_gs.inp, as necessary, and finally submit the job script file as follows:
$ cp $MA_ROOT/salmon/sample_jobscript/salmon.sh .
# System B
$ sbatch salmon.sh
# System C
$ qsub salmon.sh