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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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