[Wien] [WIEN2k BUG] lapw2_mpi crash with mbj, meta-GGAs (fix from mail-list hangs calculations)

[Peter Blaha]

Hi,

I can confirm the problem, thank you very much for the report.

It seems that my previous fix, posted on 18.June 23, only partially 
fixed the problem (probably just for one atom).

Please use the attached l2main.F for all lapw2_mpi calculations with the 
   -tau  switch (mBJ or meta-GGAs).

Follow the instructions in
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22567.html

Serial (non-mpi) calculations were not affected.

Best regards
Peter Blaha

Am 23.08.2023 um 12:17 schrieb Sergeev Gregory:
> Dear prof,
> 
> I am user of Wien2k (Reg. ID: WIEN2k-2530). I tried to perform mbj 
> calculations (last 23.2 version of Wien2k), and I found that 
> lapw2(c)_mpi doesn’t work (crash) with -tau option.
> 
> I found that you did fix for solve this problem at wien2k mail list (new 
> file l2main.F). But after recompiling lapw2(c)_mpi with this file, my 
> calculations hang after start lapw2.
> 
> Can you help to solve this issue?
> 
> Thank you.
> 
>   * Gregory
> 

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-------------------------------------------------------------------------
-------------- next part --------------
A non-text attachment was scrubbed...
Name: l2main.F.gz
Type: application/x-gzip
Size: 23271 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230826/13fa65c2/attachment.gz>