[gmx-users] Re: multi cpu problem (Anton Feenstra)
feenstra at chem.vu.nl
Fri Jan 30 09:17:12 CET 2004
Dallas Warren wrote:
>> So, whether this means I only can run SD with 1 cpu? My proteins
>> consist of 423 residues, 3431 atoms. How long it will take to do a
>> simulation of 500 ns with 1 cpu?
> That depends on a lot of factors, but you aren't going to know really
> until you run it. But you can easily get an idea by running the
> simulation for a couple of hundred ps, then simply multiply it out.
> With such a small system though, I would be surprised if it took that long.
Try 'mdrun -v', it will tell you every so many steps when it expects to finish.
The estimated time is often accurate already after several ps.
| | |
| _ _ ___,| 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" |
| | (Red Hot Chili Peppers) |
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