Install Request: CASTEP 2x [IN05839181]

[balston]

http://www.castep.org/CASTEP/CASTEP

Requested for Young.

Note: CASTEP doesn't appear to be in Spack.

[balston]

Cannot attempt installing this version until Young is back in service.

[heatherkellyucl]

IN:05974810 We have a request for the current latest version, 22 or 23.

[balston]

IN05989442

Another request for the latest version.

[heatherkellyucl]

IN:06096818 Request for GPU version on Young

[heatherkellyucl]

IN:06116973 With QUIP, python interface, python wrappers hybrid-md and quippy.

Install info: The particularly interesting feature since v22 is on-the-fly training of ML potentials, similar to a feature VASP has had for a while. This requires a separate package https://github.com/libAtoms/QUIP; instructions on how to compile this as a library and then link to it when compiling CASTEP itself are in README.GAP in the CASTEP distribution.

As usual it would be helpful if you could compile both serial and mpi versions. By default the serial version also compiles a handful of useful tools.

FWIW I have previously had good luck with the Intel ecosystem including MKL, but I don’t have any particular preference as long as we do link to a sensible modern maths library.

It would also be very useful if you could install the python wrappers hybrid-md (see the same README.GAP file), quippy (see the QUIP github link above) and the CASTEP python interface itself (see README.INSTALL).

Both CASTEP and QUIP have a good comprehensive series of tests which are described in the same README files.

[heatherkellyucl]

IN:06152703 Request for v23 on Young.

[heatherkellyucl]

We have the source for castep-23.1.1 (and 20.1, incidentally).

[cdkharris]

There is another request to use CASTEP 23.1, on Kathleen and Young. They are also interested in 20.1. IN06245632

f03dbb6 appears to be the last progress on CASTEP >20.

[heatherkellyucl]

For people on Young in the lgcastep group, you can module load castep-modules now, type module avail castep again and there is currently castep/23.1 and castep/24.1 as kindly built by the CASTEP devs. They intend to add new versions in there.

[heatherkellyucl]

IN:06339247 for 23.1 on Kathleen.

[heatherkellyucl]

Compilers for 23.1.1:

     USE: The following compilers have been tested and confirmed to
     correctly compile CASTEP 23.1.1

     *  Intel Fortran 18.0.2+, 19.0.0, 19.0.2
     *  Intel oneAPI Fortran (classic) 2021.2.0-2021.3.0, 2021.5.0-2021.6.0
        (packaged as oneAPI version 2021.2,2021.3,2022.0.1,2022.0.2,2022.1.0)
     *  GNU Fortran   7.2-7.5, 8.*, 9.2, 9.3.0, 10.1.0, 11.x, 12.x
     *  NVIDIA/PGI    nvhpc 20.7-21.X, 22.5, 22.11 (+)
     *  NAG Fortran   7.1
     *  Cray Fortran  11.0.4, 12.0.3, 13.0.2 (++)

     AVOID: The following compilers either have bugs which result in at least one
     failure, either during compilation or a crash or incorrect
     results at runtime, or do not support the language standards required.
     There may be more details of the seriousness of
     the failures in the platform-specific sections below.

     *  Intel Fortran < 18.0, 18.0.0, 18.0.1 (*), 19.1.0(**)
     *  Intel oneAPI - ifx (any version) The new flang-based compiler (ifx) 
        suffers an ICE on attempted compile.
     *  Intel oneAPI classic (ifort) 2021.4.0, 2021.7.0,2021.7.1
        packaged as oneAPI 2021.4, 2022.2.0, 2022.2.1
        Various run-time failures on the test suite.
     *  NVidia nvfortran 22.7-22.10
     *  AMD AOCC flang < 4.0 (***)
     *  PGI Fortran < 19.x
     *  Oracle/Sun fortran (all versions) (****)
     *  Cray Fortran  11.0.x
     *  AMD AOCC flang (++)

[heatherkellyucl]

This suggests that compilers/intel/2018/update3 is the only Intel compiler on the tested list that we have installed... (ifort 18.0.3). For gnu we have compilers/gnu/7.3.0, compilers/gnu/8.3.0, compilers/gnu/9.2.0 but 10.2.0 has not been tested, only 10.1.0.

[cdkharris]

IN06615827: there is interest to use CASTEP 24.1 on Myriad