[gmx-users] REMD problem

[Justin A. Lemkul]

Liu, Liang wrote:
> Does that mean I have to use MPI? I got an error "mdrun -multi is not 
> supported with the thread library.Please compile GROMACS with MPI 
> support" after run "mdrun -s md.tpr -multi 10 -replex 10"
> 

Per the error message, yes.

-Justin

> On Wed, Sep 28, 2011 at 12:58 PM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     Liu, Liang wrote:
> 
>         Hi everyone,
>         I tried to use Gromacs to run REMD simulation.
>         Firstly a set of (md#).mdp file are make and the grompp command
>         can generate the same amount of (md#).tpr file.
>         Assume # = 10,
>         then I tried to run REMD as mdrun -s md.tpr -np 10 -replex 10.
> 
>         However, a fetal error shows as "Need at least two replicas for
>         replica exchange (option -multi)", what is this for? Thanks.
> 
> 
> 
>     You have to use the -multi flag.  Otherwise all mdrun does is run
>     md.tpr and try to do REMD with nothing.
> 
>     http://www.gromacs.org/__Documentation/How-tos/REMD#__Execution_Steps
>     <http://www.gromacs.org/Documentation/How-tos/REMD#Execution_Steps>
> 
>     -Justin
> 
>     -- 
>     ==============================__==========
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     <tel:%28540%29%20231-9080>
>     http://www.bevanlab.biochem.__vt.edu/Pages/Personal/justin
>     <http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin>
> 
>     ==============================__==========
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> 
> -- 
> Best,
> 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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================