[gmx-developers] CVS implementation of REMD

Ken Rotondi ksr at chemistry.umass.edu
Tue May 24 23:04:39 CEST 2005

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 

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?

How are the input and output files specified in the mdrun command 
(using a * wildcard)?

Unfortunately the CVS manual does not include the Appendix with the 
manual pages in it, however, mdrun -h should provide the same 

Thanks for any help,


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