[gmx-users] REMD problem
Justin A. Lemkul
jalemkul at vt.edu
Wed Sep 28 20:02:52 CEST 2011
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.
> 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.
> 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
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> Liang Liu
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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