Re: [Wien] W2kinit_tmp_.F memory limit

2022-02-23 Thread Peter Blaha

Hi,
It crashes only with  -qtl, because the memcheck is done only in qtl mode.
Previously we wrote the partial charges for each atom on a file 
("help-files"), but now we check if enough memory is available and keep 
them in memory.


Obviously, nobody else reported such a problem so far because nobody 
else has a computer with 3200 GB (3.2 TB) RAM 


Am 23.02.2022 um 14:26 schrieb Igor I Mazin:

My WIEN2k installation works fine - except for lapw2 -qtl.
This module bombs with the following diagnostics:

   x lapw2 -qtl -up
forrtl: severe (64): input conversion error, unit -5, file Internal
List-Directed Read
Image  PCRoutineLineSource
lapw2  004D5A6B  Unknown   Unknown  Unknown
lapw2  004F8602  Unknown   Unknown  Unknown
lapw2  004F7388  Unknown   Unknown  Unknown
lapw2  00406170  memcheck_ 314
W2kinit_tmp_.F
lapw2  0045FCC7  l2main_   235
l2main_tmp_.F
lapw2  0048D4C9  MAIN__767
lapw2_tmp_.F
lapw2  004059E2  Unknown   Unknown  Unknown
libc-2.17.so   2B9646810555  __libc_start_main Unknown  Unknown
lapw2  004058E9  Unknown   Unknown  Unknown

So, the offending module is W2kinit_tmp_.F, and the routine MemCheck.
It appears that the problem is due to the fact that a regular integer
cannot hold the relevant number, 3169012916.
That is to say, the variables memtotal and memavail must be defined as
integer(kind=8). I can redefine them in W2kinit_tmp_, and the error
disappears, but of course, it needs to be corrected in all routines that
use W2kinit_tmp_

Something that needs to be fixed in the next release.

P.S. What I do not understand is why it only bombs with the qtl switch.
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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Re: [Wien] W2kinit_tmp_.F memory limit

2022-02-23 Thread Laurence Marks
Currently [1] the routine MemCheck is only used when the -qtl flag is
present, to check if enough memory is present to store some temporary
files; it is called by l2main.F which would also need integer(8).
Writeinit.F is in SRC_Globals and linked from other directories, so you
don't need more changes.

[1] It had another use to test for memory leaks in an older impi, which is
now repaired.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Feb 23, 2022, 7:27 AM Igor I Mazin  wrote:

> My WIEN2k installation works fine - except for lapw2 -qtl.
> This module bombs with the following diagnostics:
>
>   x lapw2 -qtl -up
> forrtl: severe (64): input conversion error, unit -5, file Internal
> List-Directed Read
> Image  PCRoutineLineSource
> lapw2  004D5A6B  Unknown   Unknown  Unknown
> lapw2  004F8602  Unknown   Unknown  Unknown
> lapw2  004F7388  Unknown   Unknown  Unknown
> lapw2  00406170  memcheck_ 314
> W2kinit_tmp_.F
> lapw2  0045FCC7  l2main_   235
> l2main_tmp_.F
> lapw2  0048D4C9  MAIN__767
> lapw2_tmp_.F
> lapw2  004059E2  Unknown   Unknown  Unknown
> libc-2.17.so   2B9646810555  __libc_start_main Unknown
> Unknown
> lapw2  004058E9  Unknown   Unknown  Unknown
>
> So, the offending module is W2kinit_tmp_.F, and the routine MemCheck.
> It appears that the problem is due to the fact that a regular integer
> cannot hold the relevant number, 3169012916.
> That is to say, the variables memtotal and memavail must be defined as
> integer(kind=8). I can redefine them in W2kinit_tmp_, and the error
> disappears, but of course, it needs to be corrected in all routines that
> use W2kinit_tmp_
>
> Something that needs to be fixed in the next release.
>
> P.S. What I do not understand is why it only bombs with the qtl switch.
> ___
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> Wien@zeus.theochem.tuwien.ac.at
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