RE: amber-developers: Serious problems with Antechamber runs due to faulty Mopac in AmberTools?

From: Ross Walker <>
Date: Fri, 11 Jul 2008 09:06:42 -0700

Hi All,

Okay here is a summary of the mopac problems on my machine

RHEL4, Intel Pentium-D x86_64

g77 (gcc version 3.4.6 20060404 (Red Hat 3.4.6-9)) - Suffers from the
problems discussed.

gfortran (gcc version 4.1.2 20070626 (Red Hat 4.1.2-14)) - Also suffers from
the same problem.

g95 (gcc version 4.0.3 (g95 0.92!)) - Gives a segfault very early on.

ifort (Version 10.1 Build 20070913 Package ID: l_fc_p_10.1.008) - Works
correctly (with extra output issues)

Using -O0 with g77 or gfortran does not fix things.

Trying to print the values of TIMITR, TIMES and DEBUG that control the
printing of all the extra info that appears in the ifort output fixes the
problem implying that there is some memory issue somewhere that is
scrambling things.

I will see if I can track down where the problems are - this is all due to
numerous memory stomping issues and missing variable initializations - mopac
6.0 is full these :-(.

All the best

|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- |
| | PGP Key available on request |

Note: Electronic Mail is not secure, has no guarantee of delivery, may not
be read every day, and should not be used for urgent or sensitive issues.
Received on Sun Jul 13 2008 - 06:07:49 PDT
Custom Search