From: Zumot, Elia Nabil (enz1_at_pitt.edu)
Date: Thu Jun 10 2010 - 15:08:16 CDT
Hi all,
I'm trying to run NAMD on Ranger (TACC) at Teragrid for the first time.
Could you tell me if there is anything wrong (or not optimal) with the following job script?
#$ -A TG-MCB100108
#$ -N test
#$ -cwd
#$ -o output
#$ -q normal
#$ -V
#$ -l h_rt=01:00:00
#$ -pe 16way 64
export VIADEV_SMP_EAGERSIZE=64
export VIADEV_SMPI_LENGTH_QUEUE=256
export VIADEV_ADAPTIVE_RDMA_LIMIT=0
export VIADEV_RENDEZVOUS_THRESHOLD=50000
module unload mvapich2
module swap pgi intel
module load mvapich
cd $WORK
module load namd/2.7b2
ibrun -n 64 env VIADEV_RENDEZVOUS_THRESHOLD=50000 namd2 test.conf >& test.log
Thanks
Elia
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