[Wien] W2kinit_tmp_.F memory limit

[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              PC                Routine            Line        Source
> lapw2              00000000004D5A6B  Unknown               Unknown  Unknown
> lapw2              00000000004F8602  Unknown               Unknown  Unknown
> lapw2              00000000004F7388  Unknown               Unknown  Unknown
> lapw2              0000000000406170  memcheck_                 314
> W2kinit_tmp_.F
> lapw2              000000000045FCC7  l2main_                   235
> l2main_tmp_.F
> lapw2              000000000048D4C9  MAIN__                    767
> lapw2_tmp_.F
> lapw2              00000000004059E2  Unknown               Unknown  Unknown
> libc-2.17.so       00002B9646810555  __libc_start_main     Unknown  Unknown
> lapw2              00000000004058E9  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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-- 
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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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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