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

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 11 Jul 2008 09:08:02 -0400

On Fri, Jul 11, 2008 at 1:04 AM, David A. Case <case.scripps.edu> wrote:
> I don't see the problems you are having: on cygwin/g77, the mopac.out file
> I get is essentially indistinguishable from mopac.out.save (only timing
> numbers are different).
>
> But it does seem to happen with x86_64 version of g77.

I also have this issue with x86_64 g77 (3.4.6).

>
> Can you try gfortran (assuming you are using g77 now?) (I'm using gfortran
> 4.4.0; )

Mopac still fails in the same way after compilation with gfortran
(4.1.2). Maybe someone with a more recent version can try it? This is
from mopac.out.dif:

263,268c249,254
< FINAL HEAT OF FORMATION = -119.32368 KCAL
< TOTAL ENERGY = -4590.69979 EV
< ELECTRONIC ENERGY = -26671.17971 EV
< CORCORE REPULSION = 22080.47991 EV
< GRADIENT NORM = 19.39246
< IONIZATION POTENTIAL = 9.43485 
---
>           FINAL HEAT OF FORMATION =        -41.13867 KCAL
>           TOTAL ENERGY            =      -4590.65241 EV
>           ELECTRONIC ENERGY       =     -26655.69716 EV
>           CORCORE REPULSION     =      22065.04475 EV
>           GRADIENT NORM           =         56.02507
>           IONIZATION POTENTIAL    =          9.42614
However, just for kicks I tried compiling with ifort (10.1). When I
ran the sustiva test a lot of extra stuff ended up in the mopac.out
file, but the heat of formation was much closer to that in
mopac.out.save:
263,268c2643,2648
<           FINAL HEAT OF FORMATION =       -119.32368 KCAL
<           TOTAL ENERGY            =      -4590.69979 EV
<           ELECTRONIC ENERGY       =     -26671.17971 EV
<           CORCORE REPULSION     =      22080.47991 EV
<           GRADIENT NORM           =         19.39246
<           IONIZATION POTENTIAL    =          9.43485
---
>           FINAL HEAT OF FORMATION =       -119.42036 KCAL
>           TOTAL ENERGY            =      -4590.70429 EV
>           ELECTRONIC ENERGY       =     -26705.78227 EV
>           CORCORE REPULSION     =      22115.07798 EV
>           GRADIENT NORM           =         26.36015
>           IONIZATION POTENTIAL    =          9.43447
I'm not sure what's going on here but maybe someone more familiar with
the code will find it useful. I'm attaching the mopac.out file from
the ifort compilation. Note: the ifort compilation causes the
fluorescein, tp, ash, and guanine tests to fail as well.
-Dan
-- 
Daniel R. Roe, Ph.D.
Research Chemist
National Institute of Standards and Technology
100 Bureau Drive, Stop 8443
Gaithersburg, MD 20899-8443
(301) 975-8741
Received on Sun Jul 13 2008 - 06:07:47 PDT
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