[Wien] mixer error with gfortran

[Md. Fhokrul Islam]

Thanks, Gavin. You are right about the mixer patch. It works now.



Fhokrul


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gsabo at crimson.ua.edu>
Sent: Wednesday, October 4, 2017 2:24 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] mixer error with gfortran


It looks like you are using WIEN2k 14.2.  Do you have the mixer write patch applied:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html

Re: [Wien] (no subject) - The Mail Archive<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13760.html>
www.mail-archive.com
Ok, thanks. I will make that change to "write(21" in my WIEN2k code to be consistent with the next release. Chibani, if it helps, attached is the new mixer.patch file.





There might have been other bugs too [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  Have you tried a new WIEN2k version?  The new version might have a code fix.

WIEN2k-Update information:<http://susi.theochem.tuwien.ac.at/reg_user/updates/>
susi.theochem.tuwien.ac.at
WIEN2k-Update information: Current version: WIEN2k_17.1 . Version 17.1 is an important update. There are a couple of bug fixes (some of them can be severe) and ...





On 10/4/2017 8:17 AM, Md. Fhokrul Islam wrote:

Hi Marks,


Thanks you for your reply. I did check Tic.scf1up/dn,  TiC.scf2up/dn and TiC.lapwso files but all of these

files look ok. There is no error. Only error message I got in TiC.dayfile that I mentioned earlier:


Last three line of TiC.dayfile:


>   lcore -dn   (15:43:38) 0.017u 0.003s 0:00.13 7.6%   0+0k 0+264io 0pf+0w

>   mixer       (15:43:38) 0.037u 0.007s 0:00.13 23.0%  0+0k 0+32io 0pf+0w
error: command   /bionano2/Wien2k14.2/mixer mixer.def   failed


As I mentioned earlier it occurs only when I do spin-orbit calculation.



Thanks,

Fhokrul


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <L-marks at northwestern.edu><mailto:L-marks at northwestern.edu>
Sent: Wednesday, October 4, 2017 11:38 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] mixer error with gfortran

Normally this means that one of the other programs (lapwso, lapw2 etc) crashed. Please check the *.error files & *.dayfile

---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Marks Group<http://www.numis.northwestern.edu/>
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
The Marks Research Group. Welcome to the Marks Research Group. We work on a wide range of different topics involving nanoscale materials, combining advanced ...



Corrosion in 4D http://MURI4D.numis.northwestern.edu
[http://www.numis.northwestern.edu/MURI/Images/Complexities.jpg]<http://muri4d.numis.northwestern.edu/>

Understanding Corrosion in 4D<http://muri4d.numis.northwestern.edu/>
muri4d.numis.northwestern.edu
HOME Vision; Foci. NiAl Alloys; MoSi Alloys; Aqueous Corrosion; Tools. Atomic 3D Tomography; In-Situ Microscopy; Multiscale Computation; Scanning Probe; Pico Scale ...



Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent>
100 Percent Project - Chicago Foundation for Women<http://www.cfw.org/100-percent>
www.cfw.org<http://www.cfw.org>
The 100% Project About a year ago, we began a series of conversations with Chicagoans from every walk of life—women and men, young and old, …



Co-Editor, Acta Cryst A


On Oct 4, 2017 06:36, "Md. Fhokrul Islam" <fislam at hotmail.com<mailto:fislam at hotmail.com>> wrote:

Hi Wien2k users,


I am trying to do TiC calculation as mentioned in the userguide with Wien2k compiled with gfortran.

It works fine without spin-orbit (SO) coupling but if I add SO it crashes in the 1st cycle with 'mixer error'.


error: command   /bionano2/Wien2k14.2/mixer mixer.def   failed


There is no other error message or error file. However, if I do the same TiC calculation in another

machine with an intel compiled Wien2k, this problem does not arise. So I am not sure why there

is a mixer error with gfortran for TiC when I do spin-orbit calculation.


I tried another test calculation with GaAs but this one works fine with gfortran.


Any suggestion will be appreciated.



Thanks,

Fhokrul
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171004/d537305e/attachment.html>