From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Tue Jun 10 2014 - 02:33:13 CDT
Try:
fullelectfrequency 4
which may require adding a slight temperature control:
langevin on
langevintemp 300
langevindamping 0.01
Now:
namd2 +idlepoll +p64 +devices 0,1,2,3 +ignoresharing eq02.conf >& eq02.log
Depending on system size try within namd config file:
twoawayx yes
If that brings improvement, also try:
twoawayx yes
twoawayy yes
Now play along with the number of cores and gpus and see what works best.
Norman Geist.
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag von Ravi Abrol
Gesendet: Freitag, 6. Juni 2014 21:20
An: namd-l_at_ks.uiuc.edu
Betreff: namd-l: NAMD Multicore CUDA usage
Dear Users,
I have a 64-core node with 4 GPUs and I am running MD on an 80K system.
Is there a good combination of CPUs+GPUs that gives best performance in terms
of ns/day? I want to learn from your experience.
With the following command:
namd2 +idlepoll +p16 +devices 0 eq02.conf >& eq02.log
I could get 0.4days/ns and I don't know if I can improve on it, as adding more GPUs or CPUs
didn't help.
Also, I am not sure if I am missing any command line options that might
help with a performance boost.
Thanks,
Ravi
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