Dear Pavel,
we used the ELPA version 2015.11.001 for implementation. There this module is
still present - apparently there was a change of the interface between this
version and the newer ones.
I will look into getting the newest ELPA working with WIEN2k, however, at the
moment, I am having pro
Dear all!
I included a file to this message (seclr4.F) that is a necessary replacement if
you want to use ELPA versions from 2017 and onwards. Since ELPA changed its
interface, the WIEN2k implementation needed to be adapted as well.
Just copy the file to $WIENROOT/SRC_lapw1 and recompile lapw
Hi,
to my knowledge there should not be any single precision numbers in 3ddens -
but I will check more thorougly (the difference is suspiciously tiny).
Can you still send me the specific case? Since you said it is special, I have
another idea I would like to check.
Cheers,
Thomas
_
Dear WIEN2k Users!
Thanks to Luigi Maduro, who sent a bug report to the mailing list [1], we
uncovered a bug in MPI-parallel version of lapw1 that happens ONLY if you have
compiled the program without ELPA. Both the sequential code and the parallel
code WITH ELPA are unaffected by this bug.
Hi, everyone!
This is just a test mail.
Have a nice day,
Thomas
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Hi,
it seems to me that you are using different MPI libraries for WIEN2k and your
ScaLAPACK.
Have you tried using the same library that was used to compile ScaLAPACK for
WIEN2k as well?
Regarding "kicking out" all Intel stuff, that is definitely not necessary. We
recently switched to openMPI,
Hi,
your .machines is wrong.
The nodes for lapw1 are prefaced not with "lapw1:" but only with "1:". lapw2
needs no line, as it takes the same nodes as lapw1 before.
So an example for your usecase would be:
#
dstart:g008:4 g021:4 g025:4 g028:4
lapw0:g008:4 g021:4 g025:4 g028:4
1:g008:4 g
bs (by repeating each of the 1:gxxx lines 56 times)?
Best regards
Christian
____________
Fra: Wien på vegne af Ruh, Thomas
Sendt: 12. oktober 2020 09:29:37
Til: A Mailing list for WIEN2k users
Emne: Re: [Wien] .machines for several nodes
Hi,
your .machines is wrong.
Hi,
this should be due to your (old) ScaLAPACK version not having those routines
included. You can try to add the switch " -Dold_scalapack " (no quoation marks)
to your compiler options - that should compile lapw1_mpi with pdsyevx instead
of the newer algorithm. However, at the moment there is
Dear Pavel,
I looked into static linking with no / minimal changes into the default
Makefiles of WIEN2k and I am afraid it is not possible - the suggested
workaround by Gavin should not work. At least it did not for me. Mainly
because, as Gavin already mentioned, siteconfig_lapw sets all the li
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