Hi,
http://ambermd.org/gpus/#Running
" Ideally you would have a batch scheduling system that will set everything up for you correctly "
In fact, PBS does just that with its PBS_GPUFILE, e.g.,
#PBS -l nodes=2:ppn=x:gpus=2
...
cat $PBS_GPUFILE
cat /var/spool/batch/torque/aux//517906.batch.edugpu
n0659-gpu1
n0659-gpu0
n0658-gpu1
n0658-gpu0
And a reliable PBS source indicates that the PBS_GPUFILE and its syntax are stable.
When will pmemd support PBS_GPUFILE ?
Please provide a workaround script that takes a $PBS_GPUFILE and spews
all the necessary environment variables to run on the specified gpus.
thanks,
scott
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Received on Mon Nov 05 2012 - 22:30:04 PST
