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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> caoch.cherry.bio.titech.ac.jp
>
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Received on Tue Sep 13 2005 - 14:53:00 PDT
