NAMD 2.7b1 on NCSA Abe

From: Gianluca Interlandi (
Date: Wed Apr 29 2009 - 22:16:32 CDT

I have been trying to run NAMD2.7b1 on Abe but I have run into some
problems. I am using:

     #PBS -l nodes=4:ppn=8
     #PBS -l walltime=02:00:00

     mpirun -machinefile $PBS_NODEFILE -np $NPROCS \
     ~jphillip/NAMD_2.7b1_Linux-x86_64 config.namd

I found the executable thanks to the NAMD WIKI:

It seems that NAMD instead of running in parallel it starts 32 independent
single CPU simulations:

Charm++> cpu topology info is being gathered!
Charm++> 1 unique compute nodes detected!

It repeats the above 32 times. Am I using it incorrectly?



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