[gmx-users] Re: gmx-users digest, Vol 1 #1190 - NVE problem
David van der Spoel
spoel at xray.bmc.uu.se
Thu Jan 8 08:51:03 CET 2004
On Thu, 2004-01-08 at 00:01, istvan at kolossvary.hu wrote:
> You were right, running NVE in double precision makes a huge difference.
> Now, my drift is 0.035 kJ/mol/ps, which is quite acceptable. It is quite a
> bit slower, though.
Do you have a Pentium 4? Those are the fastest double precision machines
due to SSE2.
> Many thanks,
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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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