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QE

QE

Kurzinformation

Quantum ESPRESSO is an integrated suite of open-source computer codes for electronic-structure calculations and materials modeling at the nanoscale.

It is based on density-functional theory, plane waves, and pseudopotentials. http://www.quantum-espresso.org/


Detailinformation 

1. General Information

A lot of  executables are available, including PWGui. To call some of they: pw.x  cp.x  pwgui (and much more).

In the HPC Cluster, QE is usually build in multiple versions.  By default an actual Intel compiler and Open MPI are used.

Plain MPI version does not support OpenMP, but can run serially with 1 rank only. 

  • the GCC+Intel MKL '*.ssmp' and '*.psmp' deny support of multithreaded operation: "STOP Intel's FFTW3 interface to MKL is not thread-safe prior to MKL 11.1.0!  Please rebuild CP2K, linking against FFTW 3 from www.fftw.org or a newer version of MKL. Now exiting..." regardless the fact that MKL 11.3 is linked. Thus, these versions are effectively not usable for GCC compiled version. Switch to Intel's versions.
  • the intel/16.0 versions of '*.ssmp' and '*.psmp' fail with SIGSEGV's in some cases when running multithreaded; switch to intel/14.0 or intel/15.0 versions.

MPI versions use ScaLAPACK from Intel MKL by default, thus you have to load the LIBRARIES and intelmkl modules when using version compiled with compiler other than Intel. You must not load additional module when using Intel version as a release of Intel MKL is bundled to the Intel compilers.

There are also a version without ScaLAPACK available. For notable number of cores (>32) the non-ScaLAPACK version is slower than the default one (50%?), but try it if in doubt, in case of any trouble, or if running on small number of cores (a node or less).

2. How to Access the Software

$ module load CHEMISTRY
$ module load qe
 

3. Example Batch Scripts

Serial Job

#!/usr/local_rwth/bin/zsh
 
### Job name
#SBATCH --job-name=QE_SERIAL
  
### 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=60
  
#### Request the memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=2000M
  
 
### load modules
module load CHEMISTRY
module load qe
  
### start non-interactive batch job
pw.x  <  graphe.scfb.in

b. MPI Parallel Job

#!/usr/local_rwth/bin/zsh
 
### Job name
#SBATCH --job-name=QE_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=60
  
#### Request the memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=2000M
  
### Request 12 processes, all on a single node
#SBATCH --nodes=1
#SBATCH --ntasks=12
  
### Load the required modulefiles
module load CHEMISTRY
module load qe
  
### start the MPI binary
$MPIEXEC $FLAGS_MPI_BATCH pw.x  <  graphe.scfb.in

 

4. Further Information / Known issues

  • QE is a Fortran program and Fortran programs (especially OpenMP programs) are known to consume a lot of stack space. As now the default stack limit is set to 'unlimited' you do not need to issue any additional command.
  • The software in version 6.0 is installed  at 23/XI/2016. Please use it at your own risk and report any issues.
    • all of release 6.0 are regression-tested with none failures (GCC) and with one failure (pw_vdw - vdw-ts.in, Intel versions).
    • If you see this  message using default versions (with ScaLAPACK):

      {    0,    0}:  On entry to
      PZHETRD parameter number   11 had an illegal value
      {    0,    0}:  On entry to
      PZUNMTR parameter number   16 had an illegal value

      ... please switch to non-ScaLAPACK version even if your results seem to be correct. In case you see the above messages your application will run 2x-3x (or more?) slower with ScaLAPACk than without.

zuletzt geändert am 29.01.2021

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