• Informationen für …
• Wir über uns
• Unsere Servicepalette
• Fragen, Beratung und Unterstützung
• Presse
• Projekte, Kooperationen, Arbeitsgruppen
• Andere im WWW

• Chemie und Materialwissenschaften
  • ABINIT
  • AMBER
  • CASTEP (Materials Studio)
  • CHARMM
  • CP2K
  • CPMD
  • Dalton
  • EGO_VIII
  • GAMESS
  • Gaussian
  • gOpenMol
  • Gromacs
  • LAMMPS
  • MOLDEN
  • MOLEKEL
  • MOLPRO
  • NAMD
  • NWChem
  • Quantum ESPRESSO
  • Schrödinger
  • Siesta
  • TURBOMOLE
  • VASP
  • Wien2k

ALIs

CASTEP (Materials Studio)

Inhalt

• General information
• Licensing
• Access CASTEP at LRZ
• Documentation and Support

General information

CASTEP  is a commercial (and academic) software package which uses density functional theory with a plane wave basis set to calculate electronic properties of solids from first principles.

The CASTEP programme is a first principles quantum mechanical (ab initio) code for performing electronic structure calculations. Within the density functional formalism it can be used to simulate a wide range of materials including crystalline solids, surfaces, molecules, liquids and amorphous materials; the properties of any material that can be thought of as an assembly of nuclei and electrons can be calculated with the only limitation being the finite speed and memory of the computers being used.  More details can be found  at CASTEP-homepage.

Licensing

licenses are limited at Leibniz Computer Center, please email Dr. M. Allalen: allalen_at_lrz.de, giving your name and affiliation and user account(s) before using CASTEP . 

Access CASTEP at LRZ

The version of CASTEP installed is the version comming with Materials Studio 5.0, and it's available on all platforms at LRZ (SGI Altix, Cluster Ia64 and X86_64). Below an example of CASTEP using graphical user interface Materials Studio's visualization on windows machine. 

The module package controls access to software, please load the module environment appropriate first after login to the system via:

 module load materials-studio

To run an interactive serial job

 castep input 

To run a parallel job 

 castep -n 4 input

 On Ia64 Cluster and Altix one needs to select a new shell via: prctl --unaligned=silent

To use the batch mode at LRZ, here are example job scripts for Linux-Cluster and SuperMUC 

#!/bin/bash

#SBATCH -o /home/cluster/<group>/<user>/mydir/castep.%j.out

#SBATCH -D /home/cluster/<group>/<user>/mydir

#SBATCH -J <job_name>

#SBATCH --partition mpp1_batch

#SBATCH --ntasks=32

#SBATCH --mail-type=end

#SBATCH --mail-user=<email_address>@<domain>

#SBATCH --export=NONE

#SBATCH --time=24:00:00

. /etc/profile

 cd mydire   

 module load materials-studio

 castep -n 32   inp.files >& out.log

#!/bin/bash

#@ wall_clock_limit = 24:00:00

#@ job_type = parallel

#@ class = general

#@ node = 1

#@ tasks_per_node = 40

#@ initialdir = $(home)/mydir

#@ output = job$(jobid).out

#@ error = job$(jobid).err

#@ queue

. /etc/profile

cd  mydire  <link to your input>

module load materials-studio

castep -n 40  inp.file >& out.log

Then submit the job script using sbatch (SLURM) or llsubmit (LoadLeveler) commands.

e.g., assume the job script name is test.sh:

% sbatch  test.sh

Documentation and Support

Please consult the CASTEP home page for documentation.

If you have any questions or problems with CASTEP installed on the different LRZ platforms, please don't hesitate to contact LRZ HPC support.