[gmx-developers] CVS implementation of REMD

[David van der Spoel]

On Tue, 2005-05-24 at 17:04 -0400, Ken Rotondi wrote:
> Hello all,
> 
> I'm having a bear of a time getting started with REMD in the CVS code.
> 
> I have succeeded in compiling the CVS code with mpi support.
> 
> I've made two .tpr files for two adjacent temperatures, named 
> topol0.tpr and topol1.tpr  as an initial test, using:
> 
> grompp -v -np 2 -f 1.mdp -po 1out.mdp -c md8.gro -p p39a.top -o 
> topol0.tpr
> 
> To start mdrun:
> 
> mdrun -v -multi -np 2 -replex 20 -s topol*.tpr -o
> 
> Fatal error: run input file topol0.tpr was made for 2 nodes, while 
> mdrun expected it to be for 1 nodes
> 
> mpirun -np2 mdrun -multi -v -np 2 -replex 20 -s topol*.tpr -o
> 
> returns the mpirun man page
> 
> This is a single processor box, but I don't see that effecting the 
> number of processes that can be run (just the speed with which they 
> will finish).
> 
> What am I doing wrong?
-np 2 flag for grompp should be left out. all mdruns run on one
processor only.
> 
> How are the input and output files specified in the mdrun command 
> (using a * wildcard)?
no, by leaving out the number.
topol.tpr will be translated to topol0.tpr etc.

> 
> Unfortunately the CVS manual does not include the Appendix with the 
> manual pages in it, however, mdrun -h should provide the same 
> information.
> 
> Thanks for any help,
> 
> Ken
> 
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-developers-request at gromacs.org.
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++