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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