Hi Andy,
On 01/06/16 14:39, Andy Turner wrote:
Just thought I should let you know that this is now working, the final
combination of options needed was:
patches = [('makefile.include.crayxc_intel', '.')]
prebuildopts = 'cp makefile.include.crayxc_intel makefile.include && '
Thanks for all your help with this.
BTW, in working on this I noticed a bug in your CrayIntel-2015.11.eb
toolchain. This toolchain specifies a particular verison of the Intel
compiler (15.0.2.164):
--
dependencies = [
# PrgEnv version is not pinned, as Cray recommends to use the
latest (default) version
('PrgEnv-intel', EXTERNAL_MODULE),
('intel/15.0.1.133', EXTERNAL_MODULE),
('cray-libsci/13.2.0', EXTERNAL_MODULE),
('cray-mpich/7.2.6', EXTERNAL_MODULE),
]
--
In fact, the Intel compiler versions are not part of the Cray PE
release process, their version progression is decoupled from the Cray
software release schedule.
For example, we have the Nov 2015 PE release but do not have
'intel/15.0.1.133' (we have 'intel/15.0.2.164') so I had to modify
this EasyConfig file to make the installation work.
The 'intel' version was picked by the EasyBuilders @ CSCS based on
latest/recommended version info the Cray documentation.
Guilherme/Luca (CSCS) or Petar (in CC) can provide more details on this...
Having though about this a bit I think it makes more sense for the
'intel' module to be specified as a dependency in the VASP easyconfig
rather than in the toolchain. Could the toolchain just contain:
--
dependencies = [
# PrgEnv version is not pinned, as Cray recommends to use the
latest (default) version
('PrgEnv-intel', EXTERNAL_MODULE),
('intel', EXTERNAL_MODULE),
('cray-libsci/13.2.0', EXTERNAL_MODULE),
('cray-mpich/7.2.6', EXTERNAL_MODULE),
]
--
and then specify the specific intel version (if needed) in the
software easyconfig?
No, that won't work, because this would mean that you let EasyBuild load
whatever 'intel' version is the default, and then let intel/15.0.1.133
be loaded as a dependency for VASP. That will most likely not work, and
result in a version conflict...
If you want to change this, I would recommend slightly tweaking the
definition of the CrayIntel/2015.11 toolchain to use the 'intel' version
you have available.
Ideally, these versions should be picked such that they work for anyone
who has that particular version of Cray PE release, but I'm not sure if
that's feasible, there seem to be small differences between Cray sites.
Again, this discussion should probably be picked up with the folks at
CSCS...
regards,
Kenneth
