[gmx-developers] CVS implementation of REMD
ksr at chemistry.umass.edu
Tue May 24 23:04:39 CEST 2005
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
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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