From: Massimiliano Porrini (M.Porrini_at_ed.ac.uk)
Date: Fri May 06 2011 - 07:39:56 CDT
I would like to run replica exchange MD across my three GPUs
(two Teslas C2070 and one GTX 470).
Is that possible?
Currently I have a number of replica equal to 30 and I have added the
flags "+devices 0,1,2" and "+idlepoll" in the fold_alanin.conf file as
you can see:
set spawn_namd_command [list spawn_namd_simple "[file join
$namd_bin_dir namd2] +devices 0,1,2 +idlepoll +netpoll"]
I was hoping to have 10 replicas per GPU, but unfortunately I have not.
Indeed, when I checked which and how many GPUs are actually being used
(via the command
nvidia-smi -a) I see that only the first typed GPU is used, in the
above case the number 0 (GTX480).
Alike if I typed "+devices 1,2" the script will use only the number 1
(i.e. one Tesla C2070).
Any hint/suggestion would be really appreciated.
At this point, another (maybe daft) question came up to me:
Is possible to run an "hybrid" simulation across GPU and CPU cores?
I mean: would NAMD be able to run a REMD simulation with e.g. 32
replica, where 8 replica are run
using the CPU, 8 using the GTX, 8 on the Tesla and the last 8 on the left Tesla?
Many thanks in advance.
All the best,
-- Dr Massimiliano Porrini P. E. Barran Research Group Institute for Condensed Matter and Complex Systems School of Physics & Astronomy The University of Edinburgh James Clerk Maxwell Building The King's Buildings Mayfield Road Edinburgh EH9 3JZ Tel +44-(0)131-650-5229 E-mails : M.Porrini_at_ed.ac.uk mozz76_at_gmail.com maxp_at_iesl.forth.gr
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