[Wien] some thoughts after spending a working day with WIEN2K

[Peter Blaha]

> Some suggestions after my first (rather frustating) day with wien2k:

As far as I understood from your personal email directly to me (which I
answered, although the rules clearly say you should post questions in the
mailing list) the most frustrating problem were:
i) you had some confusion about default options in your gfortran compiler........
ii) you did not like to follow our suggestions and use ifort/mkl.

> 1) a) Distribute binaries for common architechtures (see
> http://www.turbomole.com/)

We distribute the binaries. Just download and run them.

>     b) additionally profide a configure script to figure out your
> system setup and making a basic Makefile.
>         http://www.gnu.org/software/autoconf/manual/html_node/index.html#Top

We have chosen a different scheme (mainly for historical reasons, there was no
autoconf when this was started and WIEN2k is a very "unconventional" and unique
program).
Furthermore, I doubt that autoconfigure helps when people do not have compiler/libraries
in their path, mix 32 and 64 bit, .....
My experience with public domain software products is that one needs to read
the doku and experiment with options, EVEN IF they use autoconfig.
Of course, for you personally it would have been easier, since you seem to be an
expert in "free" software products (somebody else should do the work and I benefit...)

>     c) check that the installation instructions are upto-date (now in
> the gfortran installation there is some confusing 'goto' library,
>         a non-existing www-address for this library is given -> even
> more confusing)

Maybe the goto webaddress is now outdated, but a simple "goto library" in
google points directly to the proper libs.

I would expect that using gfortran + Ubuntu-blas  on a modern PC performs worse
than  ifort+mkl on a 5 year old PC!
If I'm wrong, I'm looking for your contribution of a good benchmark time ...

And the "tip" with gotoblas is probably a very valuable hint .... (even if the
link has changed)

> 2) Provide a proper test cases in order to see whether programs work
> correctly (see  http://www.turbomole.com/)
> 3) Provide example inputs (see  http://www.turbomole.com/)

They exists. Of course one can improve everything, and for a commercial
software thiis is really necessary. But I consider WIEN2k as a product
for a VERY modest fee and I cannot employ somebody permanently. Or would
you like to do a "postdoc" with me and as outcome of your postdoc time you
can say you have written a "perfect documentation for WIEN2k" ??? Maybe you can
tell us how much   turbomole   consts AND in addition one gets
free program updates twice a year for 10 years now !!


> 4) Provide tutorials (see http://ambermd.org/tutorials/)
> 5) Provide clear documentation (see https://wiki.fysik.dtu.dk/ase/)
>     This is probably rather ok as it is, but for instance I was not able to use
>      converter xyz2struct based on the manual, one had to look at the
> source code.

I try my best. If you can make a specific suggestion or even better,
write some lines which gives a clearer documentation, I'll be
happy to include them in the next release.

> 6) It seems that w2web is too easy to use as black box. There should
> be more links to documentation
>     directly from the w2web.
> 7) Mailing list seems to be pretty passive, lots of questions with no answers.

The Mailing list is VERY active, but we have a clear regulation:
i) Questions which have been answered before (maybe more than 20 times) will not be answered again.
ii) You need to provide enough and proper information, otherwise nobody will help. We cannot
     afford the time to ask for this info or play "Inspector Columbo" to find the hidden details.

We are all scientists (chemists and physisists) and mostly interested in a scientific problem.
Very few of us are "computer freaks" (making the "perfect" software") or "good angels", who "want"
to help if somebody is too lazy to read the doku or the previous mails.

A typical example is attached below, which was raised just after your complains.
I'm NOT going to answer this, because this is very detailed explained in the UG.

> Probably there is no alternative for this program for certain
> problems, so paying $$$ may be justified.

For every program there is an alternative. But sometimes it is at the end of the
day cheaper to pay something in the morning....

---------------------------------------------------------------------------------
Instead of all those general complains, it would have
been of great value if you would have provided clear answers to specific problems:

How did you finally settle the compilation problems...
Provide compile options for  gfortran + "your blas"
Provide benchmark timings.
Tell exactly what was unclear in the (I agree, very short) docu of xyz2struct and
even better, provide a few lines with a better doku.
Give the correct web-site of the goto library
....

Best regards
-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------


I am sorry I am asking the same question again. In the machines file

If I write

1:nx80

1:nx80

1:nx80

The SCF runs with lapw1para and so on a single node (having 8 processors) in 3 cpu’s (cores)



Now if  write

1:nx80:3

Granularity:3

Extrafine:1

It crashes



Can anybody tell me as to how we can make the second one work.

We have written a script but it works on several nodes but one cpu on a single node. We are not able to do k-point parallel on several nodes with all processors on each node.


ANSWER: Please read the UG