amber-developers: Fixes for antechamber / mopac issues

From: Ross Walker <>
Date: Fri, 11 Jul 2008 14:48:27 -0700

Hi Dave,

I have a workaround for the antechamber / mopac issues. Essentially there
are several issues with the code I have fixed, I.e. the g95 segfault is
caused when it tries to close an unopened unit 6. I have also modified
antechamber to add the analyt keyword to the mopac input. This forces mopac
to take a completely different path through the derivate code which is where
a lot of the array violations occur. I have also fixed numerous (some
horific) bugs in the mopac code such that it now appears to be working with
several different compilers as long as you set the compilation settings

g77 -O2 -fno-automatic -finit-local-zero
g95 -O2 -fstatic -fzero
gfortran -O2 -fno-automatic

ifort -O2 -save (this still has some issues mainly with the ash and
guanine_amber test cases).

I have also updated all the save files for antechamber to contain the
'correct' output. However, I don't have permission right now to check these
changes into the amber11 cvs tree.

Should I do this? Also if we try and make a bugfix here I think it is going
to be pretty large, it might be better just to have these changes as part of
ambertools 1.1.

Should I check this into the amber 11 tree? If so can I have some karma

All the best

|\oss Walker

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

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Received on Sun Jul 13 2008 - 06:07:55 PDT
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