ELPA, compiled, linked, but CP2K does't recognize
hf.p... at gmail.com
Fri Aug 11 12:52:59 UTC 2017
There is also CP2K/intel branch (which follow CP2K/master/trunk) with some
special support for ELPA:
- Supports ELPA-2017
- Enables ELPA
The latter point might be surprising: regular CP2K does not use ELPA even
when compiled/linked with (whatever) ELPA version. Of course, one can
enable ELPA by keyword (input file). Here is the documentation:
http://libxsmm.readthedocs.io/en/latest/cp2k/; see also
http://libxsmm.readthedocs.io/en/latest/cp2k/#tuning for how ELPA is used
Am Freitag, 16. Juni 2017 02:43:28 UTC+2 schrieb Luiz Fernando Lopes
> I sucessufuly compiled elpa-2016.05 and added these flats to my .arch file:
> DFLAGS += -D__ELPA3
> FCFLAGS += -I$(ELPA_INC)
> LDFLAGS +=-L$(ELPAROOT)
> LIBS += -L$(ELPA_LIB) -lelpa
> CPPFLAGS += -I$(ELPA_INC)
> which produced no error during the CP2K compilation.
> I had to use LD_LIBRARY_PATH and point to libelpa.so.4.
> So far so good, my problem comes when I used the keyword
> PREFERRED_DIAG_LIBRARY ELPA in my input, the output says WARNING :
> DIAGONALIZATION library ELPA is not available Trying SCALAPACK
> Am I using the correct the correct flags in .arch file?
> I know that that's not what the HOWTO page says, but using those flags I
> couldn't even compile the code.
> I found the ones I mentioned above here in the forum.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user