[gmx-users] Re:Re: Re:Re: How to complie gromacs on sgi Altix450?

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 16 02:29:27 CEST 2009

石子枫 wrote:
> Hello , everyone Thanks for your kind advice. Of course, I have not ignored
> those three posts.And I have accepted their suggestions. And I'm very sorry I
> bother everybody again. I think I have compiled both float and double
> precision for fftw.

"Think" is very different from "know," hence why the questions about your
success and failure were warranted.  From your earlier post, it was quite clear
that you had only installed a single-precision version of fftw, but then you
chose to install single-precision Gromacs in /opt/fftw, and then a
double-precision version in /opt/gmx.

Hence the confusion as to what you had actually done.  In the future, it is more
efficient (and makes you seem more capable) if you directly copy and paste from
your terminal the exact commands you used.

> And I just choose to compile double precision for gromacs. Do Mark's means
> that I must compile gromacs in both float and double precision ?

No, but if you're installing double-precision Gromacs, you'd better make sure
you've installed double-precision FFTW, which, from your earlier post, you haven't.


> But I don't think that is essential. Because I have successfully 
> compiled(both parallel version and single thread version) gromacs on another
> computer(it's a cluster) in this way.
> So, I think this is a problem of this computer. Altix450 have 8 compute nodes
> ,each node have two Itanium2 64bit Dual Cores CPU. And it is a machine of
> shared memery.
> Now, I am trying  Carsten's advice, I  hope it can work normally.
> Thanks everyone's good advice again. Best wishes.
> Wenping Lv
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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