From: Éric Germaneau (germaneau_at_sjtu.edu.cn)
Date: Sun Apr 03 2016 - 20:34:20 CDT
Hey Sourav,
Here is how I run it with SLURM:
NP=`srun --nodes=${SLURM_NNODES} bash -c 'hostname' |wc -l`
MPIRUN=mpirun
EXE=/path/to/namd/namd-2.10/namd2_CPU
INPUT=apoa1.namd
OUTPUT=namd.log
$MPIRUN -np $NP $EXE $INPUT > $OUTPUT
By the way, did you successfully build the 2.11 release ?
On 04/03/2016 11:49 PM, Sourav Ray wrote:
> Greetings
>
> I have been trying to run multi-node jobs on Sun Grid Engine resource
> manager for quite some time but without any success, would really
> appreciate some assistance.
>
> Cluster details:
>
> 1. Operating system: Cent OS - 6.2
> 2. Cluster management utility - ROCKS cluster
> 3. Resource manager and scheduler - Sun Grid engine
>
> Attached: SGE single node script, PBS and some other scheduler's
> multi-node job submission script.
>
> Regards
> Sourav
-- Éric Germaneau (艾海克), Specialist Center for High Performance Computing Shanghai Jiao Tong University Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China Email:germaneau_at_sjtu.edu.cn Mobi:+86-136-4161-6480 http://hpc.sjtu.edu.cn
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