From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Wed Jul 06 2011 - 07:47:46 CDT
2011/7/6 Ajasja Ljubetiè <ajasja.ljubetic_at_gmail.com>:
> Dear all,
> What is the best transfer the values of environment variables when using
> charmrun to start NAMD instances? mpirun has the -x option, but for charmrun
> I found only ++runscript, which could eventually be used to set the
> right environment variables on the remote host.
indeed, ++runscript is one option. you can also tell charmrun
to use mpirun/mpiexec to launch jobs. i use something like the
following to launch the ibverbs version of NAMD through the
(better) torque launching scheme instead of using ssh:
${NAMD_HOME}/charmrun-ibverbs ++p ${NUM_PROCS} \
++mpiexec ++remote-shell "${MPI_BIN}/mpiexec -npernode ${NUM_THREADS}" \
${NAMD_HOME}/namd2-ibverbs "$@"
cheers,
axel.
> Thank you & best regards,
> Ajasja Ljubetic,
> Young reasercher,
> Laboratory of biophysics,
> Institute Jo¾ef ©tefan,
> Ljubljana, Slovenia
>
>
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 Institute for Computational Molecular Science Temple University, Philadelphia PA, USA.
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