[gmx-users] REMD problem
liu4gre at gmail.com
Wed Sep 28 22:51:41 CEST 2011
Thanks. currently what I see is the program runs very slowly, but get .log
file for all the 50 replicas, does this mean all of them are running?
On Wed, Sep 28, 2011 at 3:41 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> 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 performance.
> 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
>> Liang Liu
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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