Hi all,
I discovered a rather annoying tendency in ptraj to throw a spaz while I
attempted to specify solvent residues by name.
As usual, intel compilers (11.1.084) on a Mac (SL 10.6.2).
I admit my CVS version is a few days old, and is not Dave's release
candidate of AT. However, is this a known problem that has been
fixed since a week or so ago?
Stdout follows:
<snip>
PTRAJ: Processing input from "STDIN" ...
trajin BPR-20100315-001_in.rst7
PTRAJ: trajin BPR-20100315-001_in.rst7
Checking coordinates: BPR-20100315-001_in.rst7
solvent byname WAT Na+ Cl-
PTRAJ: solvent byname WAT Na+ Cl-
Searching for solvent by residue name WAT
ptraj(3216) malloc: *** error for object 0x100a01360: pointer being freed was not allocated
*** set a breakpoint in malloc_error_break to debug
Abort trap
Any thoughts from the ptraj crew? I've worked around, in the
present case through selecting residues by ID, but I hope a
better solution can be produced. I'm happy to help, though I'm
not a C expert.
Cheers,
Ben
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Received on Tue Mar 16 2010 - 13:00:03 PDT
