[gmx-users] Re: gromacs help

Anton Feenstra feenstra at few.vu.nl
Wed Mar 2 11:41:16 CET 2005

pradeep kota wrote:

> dear sir,
>     i've been trying to compile gromacs on sgi origin
> 300 in vain. i finally found you contribution to the
> gromacs website and had downloaded it. it works
> fine..right ! but when i try to use PME, it says that
> the compilation i have got is not compiled with fftw
> enabled. what do i need to do sir. i'm clueless.
> please do help me. i have fftw installed on my sgi box
> and the normal versions of gromacs are not compatible
> coz the static fftw libraries for sgi are not made
> available yet.

I turned off fftw support in Gromacs while compiling it. The reason for 
that was very pragmatic: it didn't work right away and for the runs we 
were planning on our SGI's we didn't need pme. Sorry for the 
inconvenience. I will try and have a look at it again to see if I can 
get fftw included, but I cannot promise that I will have time for that soon.

Meanwhile, your best bet will be to post a message on the users group 
(gmx-users at gromacs.org, but sign on at the website first: 
www.gromacs.org). You should expect some other people to have had this 
problem and solved it, so they could either tell you how to compile, or 
send you their compiled binaries.

P.S., I send a copy of this mail to the list already. If I see a reply, 
I'll forward it again to you.



* NOTE: New Phone & Fax numbers (below) *

  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |

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