[gmx-users] gromacs' threads

Erik Lindahl lindahl at sbc.su.se
Mon Sep 6 23:30:42 CEST 2004


It will be there about five minutes after it's done :-)

In summary, I have hread support fully implemented in the inner loops, 
but it's a bit complicated to combine it with MPI parallelization in 
the neighborsearching, not to mention PME.

Second, for a lot of systems (large ones) you might actually get better 
performance from splitting it and using MPI parallelization instead. 
The big feature with threads will be the easier automatic load 
balancing, but that's not working yet...



On Sep 6, 2004, at 9:31 PM, Milan Melichercik wrote:

> On Po 6. September 2004 20:24, David van der Spoel wrote:
>> On Mon, 6 Sep 2004, Milan Melichercik wrote:
>>> Hi all
>>> I have such problem: when I use --enable-threads in ./configure 
>>> script it
>>> runs without problem, but threads doesn't work (when I use -nt 2 
>>> switch
>>> for mdrun, this message appear: "Fatal error: GROMACS compiled 
>>> without
>>> threads support - can only use one thread". File config.log is at
>>> (I didn't attach it cause 
>>> of its
>>> size ;) ). So I don't know, If it is necessary to have installed any
>>> special package/library or turn on other switch or I don't know. 
>>> Thanks
>> No, there isn't anything implemented in the distribution version yet.
> and will be implemented? and what about CVS version?
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