[gmx-users] GROMACS in parallel on a multicore PC?

[Yang Ye]

On 11/21/2007 7:33 PM, Vasilii Artyukhov wrote:
>
> Hi everybody,
>
> Sorry for a somewhat technical question, but I'd like to know which is 
> the best way to run GROMACS on a SMP machine (in particular, a 
> multicore PC). The (known) points of interest are:
>
> - Does GROMACS support multithreaded execution & how efficient is it?
>
No.
>
> - Should I rather use some kind of MPI & which (LAM/Open/MPICH) is 
> better & why?
>
Yes. This is the only way.
>
> Surely, there's always the option to run two serial jobs instead with 
> a greater efficiency, but having some means to boost the single job 
> performance by something like 1.9x would be very useful...
>
> Thanks in advance,
>
> Vasilii
>
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