Implement support for popular software/modules on Cray platforms

[fgeorgatos]

Hello all,

this is an objective already covered at more than 50% level: https://cug.org/proceedings/attendee_program_cug2012/includes/files/pap126.pdf

Namely, the applications & libraries that are still missing currently are:

• [x] SPRNG
• [x] ARPACK
• [x] Hypre (tpsl)
• [x] SuperLU* (tpsl)
• [x] MUMPs (tpsl)
• [ ] iobuf
• [ ] ADIOS
• [ ] liblut
• [x] parallel-netCDF
• [x] hdf5par
• [ ] netcdf-hdf5par
• [x] scalasca/vampir ## others: tau/mpip/perftools # UNITE may provide?
• [ ] hpctoolkit # UNITE may provide?
• [x] charm
• [ ] UPC
• [x] umfpack # apparently covered via SuiteSparse
• [ ] pspline
• [x] namd
• [x] amber
• [x] vasp
• [x] lammps
• [x] gromacs # OK since v1.4
• [x] cpmd

There were a few more, but I understand that there is no need to support all of them;

This issue is rather submitted to assist in prioritization and should perhaps be closed once, say, three quarters or so of the items above have been accomplished.

On a related note, the concept of using instrumentation during linking to intercept important information for system usage is a very valid one for generic HPC clusters:

• The human effort spent to optimize libraries can be rationalized in relation to what is the actual usage pattern in each given system. EasyBuild can both give and take from this kind of activity (think how tough it may be to automate all this without easybuild actually).

enjoy, Fotis

[boegel]

@fgeorgatos: It's good to keep track of what can be useful to others, but they only feasible way to prioritize for us now is to add/port support for software packages as dictated by our user requests. Some of the ones mentioned here (e.g., VASP), have license issues, i.e. publicly distributing an easyblock that supports an autonomous build is prohibited...

[fgeorgatos]

On Mon, Feb 4, 2013 at 11:59 AM, Kenneth Hoste notifications@github.com wrote:

@fgeorgatos https://github.com/fgeorgatos: It's good to keep track of what can be useful to others, but the only feasible way to prioritize for us now is to add/port support for software packages as dictated by our user requests.

FG:

Yes, we do the same and obviously it wouldn't by smart from our side to expect that you are the supporters of other HPC sites, in any kind of way, so the final say about the order of implementation is always at your discretion.

KH:

Some of the ones mentioned here (e.g., VASP), have license issues, i.e. publicly distributing an easyblock that supports an autonomous build is prohibited...

FG:

I was mindful of such tricky aspects (including packages that may only build nicely on the Cray platforms) and set the threshold at an arbitrary 3/4s; the open issue is mostly a way to say as a community "we're informed about it and may be looking into it eventually". I will be updating it with comments of progress, so you need not worry much about it (eg. assign it on me).

[JensTimmerman]

umfpack is in SuiteSparse

[fgeorgatos]

fyi. some related implementations are visible under: https://github.com/eth-cscs/production/