[Condor-users] use Namd with condor

[Nicolas GUIOT <nicolas.guiot@xxxxxxx>]

Hi

So here is my problem : I would like to use namd with condor on several CPUs. Namd is firstly designed for this, but it's not that trivial (IMHO) to use it with condor : 
Here is how namd usually works : 
You need to first create a file (nodelist.dat) which contains all the CPUs, then namd starts on the first one (a.k.a. "master node"), and the master dispatches the jobs through the other CPUs.

Here is how it needs to be in condor : 
- I submit my job to condor
- the matchmaker find X CPUs available for this job
- Then condor "books" these CPUs, so that nobody takes them, letting time for : 
- Condor creates the nodelist.dat file (with the available CPUs)
- Condor spawns the "master node".
- And finally the master will spawm the "slave" jobs.

In these conditions, it might not be possible to register the "slave nodes" as used by condor jobs (condor_status would probably list them as "Owner"),but I don't really care of this "detail"...


So, do you think it is possible ?

Thanks in advance
Nicolas

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