[gmx-users] NVE dynamics
feenstra at chem.vu.nl
Thu Dec 11 09:23:00 CET 2003
Bing Kim wrote:
> Hi all.
> I might have a stupid question.
> If I run NVE dynamics with single cpu version and parallel version of
> gromacs, should I see the same result?
Yes, but not identical. Due to differences in roundoff errors, small
changes will accumulate, but either simulation (and trajectory and
energies) will be equally correct. The same is reasoning is valid for
simulations on different type of hardware, or compiled with different
compilers, compiler versions, or compiler optimizations.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
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