AMBER Archive (2005)

Subject: Re: AMBER: more data points on the parmchk problem

From: David Mobley (dmobley_at_gmail.com)
Date: Wed Nov 30 2005 - 11:04:01 CST

Dr. Case,

gcc -v is 4.0.1. I wonder if we should upgrade to 4.0.2 and try recompiling?
Let me know if there's anything I can do to help out.

Thanks,
David

On 11/30/05, David A. Case <case_at_scripps.edu> wrote:
>
> The parmchk problem may be harder to crack than I first thought....
>
> The example (FRH.mol2) works with gcc 4.0.2 on x86, and with gcc 3.4.4
> on x64_64 (both linux). Also works with icc version 9.0 on x86_64.
> Adding "-Wall" to gcc compilation gives no hints. "lint" gives lots of
> messages (as usual) which might lead to some clues.
>
> It (parmchk) segfaults (even with -g -O0 compilation) on gcc 3.4.4 on
> cygwin.
> However, this same executable when run under gdb completes with the
> correct
> answer. So, even going in with fprintf() may not really work...I'll try
> if/when I have some time, but I am travelling now.
>
> David: can you give us the result of "gcc --version"? I remember you
> saying
> that you were using FC4, but we may need to pin this down further.
>
> ...dac
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