[gmx-users] REMD problem

Justin A. Lemkul jalemkul at vt.edu
Wed Sep 28 22:41:44 CEST 2011

Liu, Liang wrote:
> Well, although this makes sense, why all the 50 replicas are running 
> when I run "mpirun
>        -np 50 mdrun_mpi -s md.tpr -multi 50 -replex 50" on my own 
> computer with only 2 cores?

I can offer no explanation for this behavior, but I expect that either not all 
of them are actually running, or at the very least you will get horribly slow 

> By the way, would you please show me where I can find the reasonable 
> replex number information in the literature?  I did not find it in the 
> link you posted and the manual either.

A few minutes of real literature searching will be far more valuable than some 
random person on the Internet giving you a value that you blindly use ;)


> Thanks.
> -- 
> Best,
> Liang Liu


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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