[gmx-users] parallel problem
jitheshpv at indiatimes.com
Mon Mar 4 06:10:50 CET 2002
You may try the following:
Copy "mdrun" executable to the directory where you are testing it.Then create a process group file with the name "mdrun.pg" and the contents of the file something like this:
node1 0 complete_path_of_the_mdrun_executable
node2 1 complete_path_of_the_mdrun_executable
Replace 'node1' node2' with the machine names...it can be the same on shared memory machine. complete_path_of_the_mdrun_executable may be something like:
Now just run:
mdrun -np 2 -s topo.tpr ...
Hope this helps!
National PARAM Supercomputing Facility
Centre for Development of Advanced Computing,
Pune, India - 411007
ygmu at theochem.uni-frankfurt.de wrote:
When I want to do mdrun on 2 cpu, it turns out as following, and crashs.
Fatal error: run input file mini.tpr was made for 2 nodes,
while mdrun expected it to be for 1 nodes.
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