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vasp

vasp

Kurzinformation

VASP is a non-free, computational chemistry software package:  http://www.vasp.at/
You need a valid licence to use this software.

Detailinformation

1. General Information

In the HPC Cluster, VASP is usually build in multiple versions (using Intel compilers, Open MPI and setting numerous defines).  By default an actual Intel compiler and Open MPI are used. Following versions are available:
  1. 'vasp', 'vasp_serial' - "half" serial version, with '-DNGXhalf' preprocessor flag
  2. 'vasp_gamma' - serial, gamma point only reduced in X direction version, with '-DwNGXhalf'  preprocessor flag. 
    Use the gamma-point only version for large supercells and molecules with only 1 k-point. It is roughly twice as fast and uses half the memory.
  3. 'vasp_noncollin' - "full" serial version for for non-collinear calculations
  4. 'vasp_mpi' - like (1) but MPI-prallelised and  '-DNGZhalf'  preprocessor flag instead of '-DNGXhalf'
  5. 'vasp_mpi_gamma' - like (2) but MPI-prallelised
  6. 'vasp_mpi_noncollin' - like (3) but MPI-prallelised
  7. 'vasp_mpiscalapack' - like (4) but using ScaLAPACK
  8. 'vasp_mpiscalapack_gamma' - like (5) but using ScaLAPACK
  9. 'vasp_mpiscalapack_noncollin' - like (6) but using ScaLAPACK

Use the serial versions (1) (2) (3) for small data sets.

Use the MPI versions (4) (5) (6) for data sets fitting into a handful of nodes, as for small number of nodes performance improvements using ScaLAPACK are assumed to be small or ScaLAPACK may even be slower.

Use the ScaLAPACK-MPI versions (7) (8) (9) for jobs with more than some 64 processes. You may also use this versions in generally and disable ScaLAPACK specifying a switch, cf. http://cms.mpi.univie.ac.at/vasp/vasp/scaLAPACK.html

All versions have additionally the following preprocessor flags set: 

  • -DCACHE_SIZE=4000
  • -DRPROMU_DGEMV
  • -DRACCMU_DGEMV
  • -DLONGCHAR
  • .... and some other compiler-specific tuning.

Note that older installations may have other preprocessor flags set and/or not all binaries available.

Besides the default versions (like vasp/5.3.5) patched versions are available (e.g. vasp/5.3.5pVTST3.1). This versions are modified in two ways:

2. How to Access the Software

$ module load CHEMISTRY
$ module load vasp
 

The pseudo-potentials distributed with VASP and  the pre-calculated kernel for the vdW-DF functional are available in the $VASP/DATA/... directories.

$ ls $VASP/DATA
PAW_GGA      PAW_LDA     PAW_PBE_52     US-PP-GGA  vdW-DF_kernel
PAW_GGA_PBE  PAW_LDA_52  PAW_SHORT_GGA  US-PP-LDA
 

3. Example Batch Scripts

Serial VASP Job

#!/usr/local_rwth/bin/zsh
 
### Job name
#SBATCH --job-name=VASP_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=80
 
#### Request memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=1850M
 
### load modules
module load CHEMISTRY
module load vasp
 
# start non-interactive batch job
vasp
 

Parallel VASP Job using MPI

#!/usr/local_rwth/bin/zsh
 
### Job name
#SBATCH --job-name=VASP_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=6:00
 
###  12 processes, all on one node
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=12
 
### Request memory you need for your job. You can specify this
### in either MB (1024M) or GB (4G).
#SBATCH --mem-per-cpu=2G
 
### Load the required modulefiles
module load CHEMISTRY
module load vasp
 
### start the VASP MPI binary
$MPIEXEC $FLAGS_MPI_BATCH vasp_mpi
 

4. Further Information / Known issues

  • VASP is known to consume a lot of stack space.  

    • Since move to SLURM the 'ulimit -s' is set to 'unlimited' by default and

    • all ulimit values are automatically propagated to all nodes,

    • so now you do not need to do any additional hacks.

    • Please remove all 'ulimit -s NNN' commands for you batch jobs.

  • Due to a several performance issue, the OpenMPI+ScaLAPACK versions (7)(8)(9) are currently disabled.

  • Performance and scalability of VASP depends on parameters in the input data set. See https://www.nsc.liu.se/~pla/blog/2011/06/30/vaspnpar/

zuletzt geändert am 29.01.2021

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