minor bug in rmm-diis.F

Problems running VASP: crashes, internal errors, "wrong" results.


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cpp6f
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minor bug in rmm-diis.F

#1 Post by cpp6f » Fri Jul 28, 2006 1:59 am

The line in rmm-diis.F where NSTRIP is set reads
NSTRIP=MIN(NSIM,WDES%NBANDS)*2
If W%OVER_BAND=.TRUE. and WDES%NBANDS<NSIM, this may result in a segmentation fault. It seems that the factor of 2 should not be there, or should only multiply NSIM. If LASYNC=.FALSE., then this bug will never surface.
Last edited by cpp6f on Fri Jul 28, 2006 1:59 am, edited 1 time in total.

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minor bug in rmm-diis.F

#2 Post by admin » Fri Aug 04, 2006 11:55 am

Since the error surfaces only for LASYNC=.TRUE. the bug will not be fixed.
LASYNC is not really supported any longer (G. Kresse has updated the manual to say so). LASYNC=.TRUE. has not been tested for a long time, and errors have possibly creeped in at several places. In fact, the performance of LASYNC, was very disappointing and we finally gave up to use it...
Last edited by admin on Fri Aug 04, 2006 11:55 am, edited 1 time in total.

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