Dear Tom,
Yes, you are right. I read over ewald.f and _ewald.f
again, and the code was indeed compiled according to
EXACT_SHORT's definition. Thank you for your
explanations!
Angela
--- darden <darden.gamera.niehs.nih.gov> wrote:
> angela
> it looks to me that the erfcfun call on line 3397 of
> ewald.f is in the
> middle of an #ifdef segment and will be compiled
> only if EXACT_SHORT is
> in your set of compile time definitions in
> config.h---otherwise a table
> lookup is used in its place. Note that at startup
> time this table is built
> using erfcfun----look in fill_erf_table at line 1906
> regards
> Tom D
>
> On Tue, 13 Sep 2005, Angela Liu wrote:
>
> > Dear Caoch,
> >
> > I have fixed the problem. Here is what I did, and
> you
> > can tell me if there might be potential problems
> or
> > not:
> >
> > I borrowed the erfcfun.f in directory
> /src/sander/,
> > removed the first two "#include" lines to remove
> the
> > dependency on "dprec.h", and commented out all the
> > "call derfcfun()" lines in the /src/gibbs/ewald.f
> > file. Then I added erfcfun.f and erfcfun.o to the
> > /gibbs/Makefile at corresponding places. The
> > compilation went smoothly, and now I have an
> > executable "gibbs".
> >
> > The only puzzle left is that on line 3397 of file
> > /gibbs/ewald.f, the "call erfcfun(x, erfc)"
> function
> > call returns a new value for "erfc", but it is
> never
> > used, unlike the other function calls of
> "erfcfun()"
> > in this file. I wonder if this is done for
> > convenience or not (so as to avoid writing an
> extra
> > function?).
> >
> > Thanks very much for your helpful suggestions!
> >
> > Best regards,
> > Angela
> >
> > --- caoch.cherry.bio.titech.ac.jp wrote:
> >
> >> Dear angela:
> >>
> >> I don't know which OS, Machine and fortran
> >> compiler your are using.
> >> anyway, if you insist on using derfcfun your
> should
> >> get a sutiable
> >> erfcfun.c file for your machine. then put it into
> >> sys.a (
> >> $AMBERHOME/src/lib).
> >>
> >> regards
> >>
> >> caoch
> >>> Dear Caoch,
> >>>
> >>> After searching for the "call derfcfun(x,
> erfcc)"
> >>> lines, I found that there are many references to
> >> erfcc
> >>> and x that are modified by this function. This
> >> means
> >>> that many other variable assignments are also
> >>> affected. Wouldn't this mean that those lines
> >> need to
> >>> be motified as well? Is there a simple way to
> >> download
> >>> the required library file onto my computer?
> >>>
> >>> Thank you!
> >>>
> >>> Angela
> >>>
> >>>
> >>>> --- caoch.cherry.bio.titech.ac.jp wrote:
> >>>>
> >>>>> dear angela:
> >>>>>
> >>>>>
> >>>>>> 3) How can I get hold of the source code of
> >>>>> "gibbs" in
> >>>>>> Amber 7 or 6? I tried "make" in the
> >>>>>> $AMBERHOME/src/gibbs/ directory, but there
> >> were
> >>>>>> problems with the Ewald routine (RE erfcfun)
> >>>> that
> >>>>>> caused the "make" to fail. I wasn't sure how
> >>>> this
> >>>>> can
> >>>>>> be corrected.
> >>>>>
> >>>
> >>>>> for some reasons it seems that some OS don't
> >>>>> contain erfcfun liberary. i have checked
> >>>>> the gibbs source codes. With my opinion
> >> derfcfun
> >>>>> shouldn't effect the caculation
> >>>>> accuracy.So just remove "call derfcfun" line
> >> and
> >>>>> compile the source codes.
> >>>>>
> >>>>> good luck
> >>>>> caoch
> >>>>>>
> >>>>>> Thank you very much for your time,
> >> suggestions,
> >>>>> and
> >>>>>> help!
> >>>>>>
> >>>>>> Best wishes,
> >>>>>> Angela Liu
> >>>>>>
> >>>>>>
> >>>>>>
> >>>>
> >>
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> >>>>
> >>>
> >>
> >
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> >>>>> --
> >>>>> caoch.cherry.bio.titech.ac.jp
> >>>>>
> >>>>
> >>>>
> >>>>
> >>>>
> >>>>
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> >>
> >
> >
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Received on Tue Sep 13 2005 - 17:53:00 PDT
