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"
On Wed, Sep 28, 2011 at 12:58 PM, Justin A. Lemkul <jalem...@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 | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- Best, Liang Liu
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