Update nwchem easyblock to handle different versions of OpenMPI. #1104
Conversation
Also fix missing libs in linking when building with OpenIB as armci network.
easybuild/easyblocks/n/nwchem.py
Outdated
|
|
||
| for var in ['USE_MPI', 'USE_MPIF', 'USE_MPIF4']: | ||
| env.setvar(var, 'y') | ||
| for var in ['CC', 'CXX', 'F90']: | ||
| env.setvar('MPI_%s' % var, os.getenv('MPI%s' % var)) | ||
| #if LooseVersion(self.version) <= LooseVersion("6.5"): |
easybuild/easyblocks/n/nwchem.py
Outdated
| @@ -199,6 +208,9 @@ def configure_step(self): | |||
| libmpi = "-lmpichf90 -lmpich -lopa -lmpl -lrt -lpthread" | |||
| else: | |||
| raise EasyBuildError("Don't know how to set LIBMPI for %s", mpi_family) | |||
| if self.cfg['armci_network'] in ["OPENIB"]: | |||
| libmpi += " -libumad -libverbs -lpthread" | |||
| #if LooseVersion(self.version) <= LooseVersion("6.5"): | |||
There was a problem hiding this comment.
That #if Looseversion (both of them) should probably be activated but i haven't had time to verify that it works if i do...
There was a problem hiding this comment.
so, $LIBMPI doesn't need to be set anymore for NWChem 6.6 and newer?
There was a problem hiding this comment.
Thats what their docco says, unfortunately that probably destroys the ARMCI fix, so i haven't taken the time to test that.
There was a problem hiding this comment.
Do you have a reference to the documentation?
There was a problem hiding this comment.
confirmed, no need to set these environment variables anymore with NWChem 6.6, see akesandgren#3
easybuild/easyblocks/n/nwchem.py
Outdated
| else: | ||
| libmpi = "-lmpi_usempi -lmpi_mpifh -lmpi" | ||
| else: | ||
| libmpi = "-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi" |
There was a problem hiding this comment.
oh boy, what a mess :)
do you have additional easyconfigs to test these changes @akesandgren?
There was a problem hiding this comment.
Yes i do have an easyconfig that need that fix, i.e. using a iomkl/2017.01 which uses OpenMPI/2.0.1
It dies horribly for us when using intel/2017.x so openmpi was the way to go.
There was a problem hiding this comment.
can you open a pull request for that?
There was a problem hiding this comment.
I accidentally tried to build my new nwchem 6.6 using iomkl/2017a (openmpi 2.0.2) with the old nwchem.py and it subsequently failed. Using this new nwchem.py worked though, so it got "properly" tested ...
For NWChem 6.6 and newer, $LIBMPI & co should no longer be set, the correct values are determined by the NWChem build procedure automatically, see http://www.nwchem-sw.org/index.php/Compiling_NWChem#MPI_variables Also fix a minor problem with libmpi, must not be "None" when it is used in setting BLASOPT.
|
lgtm, I'll retest with existing NWChem easyconfigs and easybuilders/easybuild-easyconfigs#4231, but should be good to go, thanks @akesandgren! |
easybuild/easyblocks/n/nwchem.py
Outdated
| # set, the correct values are determined by the NWChem build | ||
| # procedure automatically, see | ||
| # http://www.nwchem-sw.org/index.php/Compiling_NWChem#MPI_variables | ||
| if LooseVersion(self.version) <= LooseVersion("6.5"): |
There was a problem hiding this comment.
@akesandgren We'll need to make this "< 6.6", since otherwise the build of NWChem version 6.5.revision26243 is broken:
>>> from distutils.version import LooseVersion
>>> LooseVersion('6.5.revision26243') <= LooseVersion('6.5')
False
>>> LooseVersion('6.5.revision26243') < LooseVersion('6.6')
True
>>> from distutils.version import LooseVersion
>>> LooseVersion('6.5.revision26243') <= LooseVersion('6.5')
False
>>> LooseVersion('6.5.revision26243') < LooseVersion('6.6')
True
|
test changed to < 6.6 |
|
verified with existing NWChem easyconfigs and easybuilders/easybuild-easyconfigs#4231, good to go Thanks @akesandgren! |
akesandgren
deleted the
update-nwchem-for-openmpi-versions-and-fix-armci-linking
branch
Also fix missing libs in linking when building with OpenIB as armci
network.
And turn on USE_NOIO by default.