openmx
OpenMX (Open source package for Material eXplorer) is a software package for nano-scale material simulations based on density functional theories (DFT), norm-conserving pseudopotentials, and pseudo-atomic localized basis functions.
See: http://www.openmx-square.org
1. General Information
In the HPC Cluster, OpenMX is usually build in multiple versions. By default an actual Intel compiler and Open MPI are used. Following binaries are available:
- 'openmx' - MPI- and OpenMP-paralleised (hybride) version ( also known as 'openmx_hyb')
- 'openmx_scl' - same as (1.) but with ScaLAPACK; try it for large jobs (many nodes).
- standard OpenMX utils (DosMain analysis_example bandgnu13 bin2txt cube2xsf esp intensity_map jx md2axsf polB)
2. How to Access the Software
$ module load CHEMISTRY $ module load openmx |
3. Example Batch Scripts
MPI Parallel Job
#!/usr/local_rwth/bin/zsh ### Job name #SBATCH --job-name=OMX_MPI ### Request the time you need for execution. The full format is D-HH:MM:SS ### You must at least specify minutes or days and hours and may add or ### leave out any other parameters #SBATCH --time=80 ### Request the memory you need for your job. You can specify this ### in either MB (1024M) or GB (4G). #SBATCH --mem-per-cpu=1850M ### Request 12 processes, all on a single node #SBATCH --nodes=1 #SBATCH --ntasks=12 ### Load the required modulefiles module load CHEMISTRY module load openmx ### start the MPI binary $MPIEXEC $FLAGS_MPI_BATCH openmx Methane.dat ### start the ScaLAPACK MPI binary (could be faster for big/huge jobs) #$MPIEXEC $FLAGS_MPI_BATCH openmx_scl Methane.dat |
Hybrid (MPI + OpenMP) Parallel Job
#!/usr/local_rwth/bin/zsh ### Job name #SBATCH --job-name=OMX_HYB ### Request the time you need for execution. The full format is D-HH:MM:SS ### You must at least specify minutes or days and hours and may add or ### leave out any other parameters #SBATCH --time=80 ### Request the memory you need for your job. You can specify this ### in either MB (1024M) or GB (4G). #SBATCH --mem-per-cpu=1850M ### Request 8 processes, 2 per node with 24 threads each #SBATCH --ntasks=8 #SBATCH --ntasks-per-node=2 #SBATCH --cpus-per-task=24 ### Load the required modulefiles module load CHEMISTRY module load openmx ### start the OpenMX MPI (hybrid) binary $MPIEXEC $FLAGS_MPI_BATCH openmx -nt $OMP_NUM_THREADS Methane.dat |
- Note: this is not this OpenMx http://openmx.psyc.virginia.edu/
