AMBER Archive (2006)

Subject: AMBER: bug in ambpdb (AMBER8)

From: Petr Kulhanek (kulhanek_at_chemi.muni.cz)
Date: Wed May 10 2006 - 05:54:55 CDT

Dear AMBER developers,

There is a bug in file src/etc/ambpdb.f (AMBER8, bugfix 1-60)

At line 88, it should be
allocate( c(3*natom), igraph(natom), ipres(nres+1), lbres(nres),
instead of
allocate( c(3*natom), igraph(natom), ipres(nres), lbres(nres),

The reason is that extra element of IPRES array is accessed at line 243
and 281:

IPRES(NRES+1) = NATOM+1

For our system, this bug led to segmentation fault. As is usuall for
this type of bugs, this was not happened directly at line 243 or 281 but
during fortran internal memory cleaning at STOP statement.

With regards,
        Petr 

-- 
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   Petr Kulhanek
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   E-mail: kulhanek_at_chemi.muni.cz
   Phone: +420 - 549 495 459
   WWW: http://www.ncbr.chemi.muni.cz/~kulhanek
  ------------------------------------------------
   National Centre for Biomolecular Research
   Masaryk University
   Kotlarska 2, CZ-611 37 Brno
   Czech Republic
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