Re: Compile NAMD on Bluegene

From: Dong Luo (us917_at_yahoo.com)
Date: Thu Jun 15 2006 - 09:48:32 CDT

This Blue Gene machine is located at Boston
University. As far as I know, NAMD is not installed.
Since NAMD requires single precision fftw to do the
PME calculation and I found the preinstalled fftw with
the machine has this version, I will use that fftw
first. It it failed again, I will try to compile it as
Gengbin suggested.
I have another question as mentioned in previous post,
ie, what BL_HOME variable should I define to be able
to use charm++?

--- Gengbin Zheng <gzheng_at_ks.uiuc.edu> wrote:

>
>
> I think most Blue Gene machines already have NAMD
> installed, you may
> want to find out.
>
> To compile your own version, please check out the
> following web site for
> how to compile fftw for NAMD
>
http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdCompile
>
> Gengbin
>
> Mgr. Lubos Vrbka wrote:
> > hi,
> >
> >> This time, after compiled for a while, the new
> problem
> >> came out as:
> >> "src/ComputePme.C", line 8.10: 1540-0836 (S) The
> >> #include file <sfftw.h> is not found.
> >> "src/ComputePme.C", line 9.10: 1540-0836 (S) The
> >> #include file <srfftw.h> is not found.
> >> I checked the fftw directory and find out there
> are
> >> only fftw.h and rfftw.h in the include directory.
> >> As the fftw libary are downloaded from the
> website as
> >> suggested (I downloaded the file
> >> fftw-bluegene.tar.gz), I now have no idea how to
> fix
> >> this problem.
> >> Please give some hints. Thanks.
> > i don't have any experience with namd compilation,
> but this error
> > means that you are trying to use single precision
> version of the fftw
> > binary that is apparently missing on your
> computer. maybe there is
> > some switch you can use to specify that you want
> to use double
> > precision fftw instead of single precision (in
> configure scripts the
> > switch is usually --enable-float/--disable float).
> i don't know what
> > is the situation for namd, though...
> >
> > regards,
> > lubos
> >
>

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