On Fri, Jan 27, 2012, Jan-Philip Gehrcke wrote:
>
> We're using Amber 11 (including all bugfixes up to last week) and
> observed a compiler-dependent error while parsing a DISANG file in
> sander. For ICC 12.1, things work properly, while for GCC 4.6.2, sander
> crashes. Details below.
Just a short, not-so-helpful note: the test case runs fine for me with gcc
4.6.1 on Mac OSX, 10.6.8.
>
> Result on Amber 11 compiled with GCC 4.6.2 on CentOS 5.7
> ========================================================
> Sander crashes "immediately".. presumably while parsing the `rest` file.
> min2.out:
>
> >Error: Invalid atom or grouping specified in restraint.
> >restraint = "torsion [:70.C1, :70.O5, :70.C5, :70.C4]"
A quibble: sander stops with an error message, which is somewhat different
than a "crash". Have you tried removing the spaces after the commas above?
Can you tell if all "natural language" restraints fail, or just certain ones?
We'll continue to try (using virtual machines) to reproduce the error.
If anyone has easy access to CentOS 5.7 (or other Linux with gcc 4.6.2) they
might try it. The original test case is attached.
...thx...dac
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Received on Thu Feb 16 2012 - 07:00:02 PST
