AMBER Archive (2007)

Subject: RE: AMBER: DHAS_10_12 compilation aborted for egb.f

From: Jesus Angulo (jesus_at_iiq.csic.es)
Date: Tue Mar 06 2007 - 11:41:37 CST


Amazing!, thank you very much for your very helpful (and fast!) answer.
Trying as you said it worked perfectly. Just a little thing I had to fix
further was that compiling sander with -DHAS_10_12, including your
correction, still gave an error message for short_ene.f (but it was, I
think, easily fixed following your advice, just adding "ten" to the "use
constants" statement at line 1003 of short_ene.f).

Thanks a lot again.

Jesús Angulo.

-----Mensaje original-----
De: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] En nombre de
David A. Case
Enviado el: martes, 06 de marzo de 2007 17:31
Para: amber_at_scripps.edu
Asunto: Re: AMBER: DHAS_10_12 compilation aborted for egb.f

On Tue, Mar 06, 2007, Jesus Angulo wrote:

> cpp -traditional -P -DHAS_10_12 egb.f > _egb.f
> ifort -c -w95 -mp1 -ip -O3 -FR -DHAS_10_12 -o egb.o _egb.f
> fortcom: Error: _egb.f, line 1237: This name does not have a type, and
must
> have an explicit type. [BSOL]
> f10 = bsol(-ic)*r10inv
> ---------------------^
> fortcom: Error: _egb.f, line 1238: This name does not have a type, and
must
> have an explicit type. [ASOL]
> f12 = asol(-ic)*r10inv*r2inv ---------------------^
> compilation aborted for _egb.f (code 1)
> make: *** [egb.o] Error 1

Change line 174 of egb.f from:

   use parms, only: cn1,cn2

to

   use parms, only: cn1,cn2,asol,bsol

Be sure to test (non-gb) energies carefully against the Amber 5 results.

...good luck...dac

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Dr. Jesús Angulo
............................................................................
...........................
 
Carbohydrate Group. Bio-Organic Department.
 
Instituto de Investigaciones Químicas (C.S.I.C)
Américo Vespucio, 49; 41092 – Sevilla, Spain

jesus_at_iiq.csic.es

Phone. +34 954489500 (Ext. 9609)

Fax +34 954460565

http://www.iiq.cartuja.csic.es/grupocarb/carbohidratos.htm

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