[gmx-users] Who uses Gromacs on Power4 ?
lindahl at csb.stanford.edu
Wed Jun 2 10:26:01 CEST 2004
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
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.
On Jun 2, 2004, at 12:33 AM, Marc Baaden wrote:
> I recently sent an error report about Gromacs 3.2.1 on Power4 (see
> It would be very helpful to know whether other people are successfully
> running this Gromacs version on the Power4 architecture. So if you do
> have Gromacs 3.2.1 compiled and working on this architecture, please
> drop me a short mail. (gmx 3.1.4 works flawlessly and I know people do
> use it on Power4, but I haven't got any confirmation for gmx3.2.1)
> Thanks in advance,
> Marc Baaden
> 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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