Re: [Wien] .machines for several nodes

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.

Re: [Wien] .machines for several nodes

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

Re: [Wien] Compiling WIEN2k with AOCL for AMD processors

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,

[Wien] Test-Mail

Hi, everyone! This is just a test mail. Have a nice day, Thomas ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Bugfix for MPI-parallel lapw1 with NO linked ELPA

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.

Re: [Wien] Error (bug?) in 3ddens

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

[Wien] Newer ELPA version with WIEN2k (2017 onward)

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

Re: [Wien] supported ELPA versions?

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

Re: [Wien] mpi compilation problem

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