[gmx-users] parallel version of gromacs
David van der Spoel
spoel at xray.bmc.uu.se
Thu Dec 18 16:31:01 CET 2003
On Thu, 18 Dec 2003, Maira d'Alessandro wrote:
>I made some tests about the performances of GROMACS when changing the number of
>processors, in the parallel version.
>I found different results in the energy from 1 to 10 processors.
>Do you know if it is well known?
it is well known, but for double precision it should be small.
>Is it due to the implementation of gromacs parallel version or is it intrinsec
>with the hardware of clusters?
>The communications among processors is in single or double precision (I use
>always the double precision gromacs package)?
>If somebody knows, please give me some references about this problem.
>thank you to everybody.
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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