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openmx

openmx

Kurzinformation

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


Detailinformation 

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:

  1. 'openmx' - MPI- and OpenMP-paralleised (hybride) version ( also known as 'openmx_hyb')
  2. 'openmx_scl' - same as (1.) but with ScaLAPACK; try it for large jobs (many nodes).
  3. 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

Zusatzhinweise

zuletzt geändert am 29.01.2021

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