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Warning
Iceberg was decommissioned on 30th November 2020.Users of Iceberg need to switch to using ShARC and/or Bessemer instead.
Licensing¶
NMR CASTEP Scientific References 2020. He Sun et al., Enabling materials informatics for 29 Si solid-state NMR of crystalline materials, npj Computational Materials 6 (2020) 53 ( abstract ) Satoshi Inagaki, Narumi Yamada, Mai Nishii, Yuko Nishi, Yoshihiro Kubota, Control of framework Al distribution in ZSM-5 zeolite via post-synthetic TiCl 4. CASTEP is a shared-source academic and commercial software package which uses density. Despite its commercialisation, CASTEP and its source code are free to academics. Create a book Download as PDF Printable version.
Only licensed users of CASTEP are entitled to use it andlicense details are available on CASTEP’s website.Access to CASTEP on the system is controlled using a Unix group.That is, only members of the
castep
group can access and run the program.To be added to this group, you will need to contact [email protected]
and provide evidence of your eligibility to use CASTEP.Interactive Usage¶
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The serial version of CASTEP should be used for interactive usage.After connecting to iceberg (see Establishing a SSH connection), start an interactive session with the
qrsh
or qsh
command.Make the serial version of CASTEP available using one of the following commands:The CASTEP executable is called
castep.serial
so if you execute:You should get the following:
If, instead, you get:
It is probably because you are not a member of the
castep
group.See Licensing for details on how to be added to this group.Interactive usage is fine for small CASTEP jobs such as the Silicon example given at http://www.castep.org/Tutorials/BasicsAndBonding
To run this example, you can do:
CASTEP has a built in help system. To get more information on using castep use:
Alternatively you can search for help on a particular topic:
or list all of the input parameters:
Batch Submission - Parallel¶
The parallel version of CASTEP is called
castep.mpi
.To make the parallel environment available, use one of the following module commands:As an example of a parallel submission, we will calculate the bandstructure of graphite following the tutorial at http://www.castep.org/Tutorials/BandStructureAndDOS
After connecting to iceberg (see Establishing a SSH connection),start an interactive session with the
qrsh
or qsh
command.Download and decompress the example input files with the commandsEnter the directory containing the input files for graphite:
Create a file called
submit.sge
that contains the following:Submit it to the system with the command:
After the calculation has completed, get an overview of the calculation by looking at the file
graphite.castep
:Installation Notes¶
These are primarily for system administrators.
Version 16.11¶
Serial (no MPI) and parallel (MPI) builds were compiled.Both builds were compiled with Intel compiler 15.0.3 (including the Intel MKL 2015.3 for BLAS and FFT routines).The parallel build was compiled using OpenMPI 1.10.0.
Both builds were installed using
thisscript
Note that this compiles both builds in /data/$USER
as the build directory must be availble to all cluster nodesto allow for subsequent Testing of the parallel build.~2.2 GB of free space is required.Thenon-MPIbuildmodulefile
was installed as/usr/local/modulefiles/apps/intel/15/castep/16.11-serial
TheMPIbuildmodulefile
was installed as/usr/local/modulefiles/apps/intel/15/castep/16.11-parallel
Version 16.1¶
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The jump in version numbers from 8 to 16.1 is a result of CASTEP’s change of version numbering. There are no versions 9-15.
Serial (1 CPU core) and Parallel versions of CASTEP were compiled. Both versions were compiled with version 15.0.3 of the Intel Compiler Suite and the Intel MKL versions of BLAS and FFT were used. The parallel version made use of OpenMPI 1.8.8
The Serial version was compiled and installed with
The directory
CASTEP-16.1
was then deleted and the parallel version was installed withCASTEP Version 8
Serial (1 CPU core) and Parallel versions of CASTEP were compiled. Both versions were compiled with version 15.0.3 of the Intel Compiler Suite and the Intel MKL versions of BLAS and FFT were used. The parallel version made use of OpenMPI 1.8.8
The Serial version was compiled and installed with
The directory
CASTEP-8.0
was then deleted and the parallel version was installed withModulefiles¶
Testing¶
Version 16.1 Serial
The following script was submitted via
qsub
from inside the build directory:All but one of the tests passed. It seems that the failed test is one that fails for everyone for this version since there is a missing input file. The output from the test run is on the system at
/usr/local/packages6/apps/intel/15/castep/16.1/CASTEP_SERIAL_tests_09022016.txt
Version 16.1 Parallel
The following script was submitted via
qsub
from inside the build directoryAll but one of the tests passed. It seems that the failed test is one that fails for everyone for this version since there is a missing input file. The output from the test run is on the system at
/usr/local/packages6/apps/intel/15/castep/16.1/CASTEP_Parallel_tests_09022016.txt
Version 8 ParallelThe following script was submitted via
qsub
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All tests passed.