[gmx-users] Re: multi cpu problem (Anton Feenstra)

[Anton Feenstra]

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.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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