I have had one of our HPC service users question if this bug is fixed in the latest VASP 5.4.4 source code on the VASP portal (VASP 5.4.4.pl2). I think it is from testing results, but I cannot find anything in VASP 5.4.4.pl2 release notes that mention this bug being fixed.
If anyone can confirm this is fixed, that would be much appreciated.
AECCAR0 file has all NaN wriiten
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Re: AECCAR0 file has all NaN wriiten
Hi,
It seems that this bug was fixed about one year ago and the fix is included in VASP since version 6.3.0. From what I can see, the bug fix should consist of just adding "CHTOT=0" below "ALLOCATE(CHTOT(DIMREAL(GRIDUS%MPLWV)))" in the subroutine AUGCHG in aedens.F.
You can make this modification in the source code and recompile the code to see if it really solves the problem.
It seems that this bug was fixed about one year ago and the fix is included in VASP since version 6.3.0. From what I can see, the bug fix should consist of just adding "CHTOT=0" below "ALLOCATE(CHTOT(DIMREAL(GRIDUS%MPLWV)))" in the subroutine AUGCHG in aedens.F.
Code: Select all
IF (LADDITIONAL) THEN
ALLOCATE(CHTOT(DIMREAL(GRIDUS%MPLWV)))
CHTOT=0
ENDIF
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Re: AECCAR0 file has all NaN wriiten
After discussing with a colleague, I have to mention that the proposed fix (adding CHTOT=0) may not be enough, and that the source of the problem may not be completely solved. We will let you know if a final solution is found.