[gmx-users] Who uses Gromacs on Power4 ?

[Marc Ceruso]

Hi Marc,
I have compiled gmx321 on a power4, it seems to run
Here are the flags I used for fftw213 and gmx:

LDFLAGS=-L/usr/lpp/ppe.poe/lib (poe~mpi)
CPPFLAGS=-I/usr/lpp/ppe.poe/include (poe~mpi)
CC=xlc
F77=xlf
CFLAGS=-O3 -qarch=pwr4 -qtune=pwr4 -qansialias -w 
FFLAGS=-O3 -qarch=pwr4 -qtune=pwr4 -qansialias -w

Hope this helps
Cheers
Marc

> -----Original Message-----
> From: gmx-users-bounces at gromacs.org 
> [mailto:gmx-users-bounces at gromacs.org] On Behalf Of Marc Baaden
> Sent: Wednesday, June 02, 2004 6:50 AM
> To: Discussion list for GROMACS users
> Subject: Re: [gmx-users] Who uses Gromacs on Power4 ?
> 
> 
> Hi Erik,
> 
> thanks for your comments. There are some pecularities which 
> make me wonder a bit whether it is really a problem in the 
> actual simulation code, or rather a typo somewhere in a more 
> general file (makefile or so).
> This is because:
> 
> - as I said same machine no problem with gmx 3.1.4, only with 3.2.1
> 
> - the error occurs at the very beginning, before even the first step
>   is calculated .. this is why I am a bit sceptical about the 
> vectorized
>   sqrt being responsible. But it seems indeed the only part 
> that actually
>   changed in fnbf.c. I will try it.
> 
> - I don't think it is a global variable problem, as gmx 3.1.4 uses the
>   same variable names for _buf1/_buf2 in this routine and runs fine
> 
> I'll keep on searching .. thanks for your help, Marc
> 
> NB: I still don't know whether anybody successfully uses gmx 3.2.1 on
>     power3 or power4 ..
> 
> 
> >>> Erik Lindahl said:
>  >> Hi Marc,
>  >>
>  >> Power3 and Power4 are virtually identical, so this is 
> more likely an  >> issue with a new version of the IBM compilers.
>  >>
>  >> First, you can try and disable the vectorized sqrt with 
> the option  >> --disable-vectorized-sqrt. I have no idea if 
> there is any performance  >> hit or gain on power4.
>  >>
>  >> Second, it doesn't look like a code problem. It's pretty  
> >> straightforward, and all variables have been initialized. 
> We also check  >> if the pointers are null and use malloc 
> instead of realloc in that  >> case.
>  >>
>  >> In theory there could also be global variables from the 
> OS or compiler  >> called _buf1/_buf2, although you would 
> probably have seen lots of error  >> messages about it. 
> Anyway - it's a long shot, but it could be worth  >> trying 
> to rename them to _gmxbuf1/_gmxbuf2.
>  >>
>  >> Cheers,
>  >>
>  >> Erik
> --
>  Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
>  mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
>  FAX: +49 697912 39550  -  Tel: +33 15841 5176 ou +33 609 843217
> 
> 
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