AMBER Archive (2005)

Subject: AMBER: more data points on the parmchk problem

From: David A. Case (case_at_scripps.edu)
Date: Wed Nov 30 2005 - 09:30:12 CST


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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