AW: NAMD Multicore CUDA usage

From: Norman Geist (
Date: Tue Jun 10 2014 - 02:33:13 CDT



fullelectfrequency 4


which may require adding a slight temperature control:


langevin on

langevintemp 300

langevindamping 0.01




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: [] Im Auftrag von Ravi Abrol
Gesendet: Freitag, 6. Juni 2014 21:20
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.




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