From: René Hafner TUK (hamburge_at_physik.uni-kl.de)
Date: Wed Nov 25 2020 - 07:45:33 CST
I am ONLY able to run both NAMD2.13 and NAMD3alpha7
netlrts-smp-CUDA versions with
+p2 +replicas 2, i.e. 1 core per replica.
* But as soon as I use cores more than 1core per replica it fails.*
Anyone ever experienced that?
Any hints are appreciated!
On 11/23/2020 2:22 PM, René Hafner TUK wrote:
> Dear all,
> I am trying to get an (e)ABF simulation running with multi-copy
> algorithm on a multiGPU node.
> I tried as describe in
> http://www.ks.uiuc.edu/Research/namd/2.13/notes.html :
> charmrun ++local namd2 myconf_file.conf +p16 +replicas 2
> +stdout logfile%d.log
> I am using the precompiled binaries from the Download page: NAMD 2.13
> Linux-x86_64-netlrts-smp-CUDA (Multi-copy algorithms, single process
> per copy)
> And for both NAMD2.13 and NAMD2.14 I get the error:
> FATAL ERROR: Number of devices (2) is not a multiple of number of
> processes (8). Sharing devices between processes is inefficient.
> Specify +ignoresharing (each process uses all visible devices) if not
> all devices are visible to each process, otherwise adjust number of
> processes to evenly divide number of devices, specify subset of
> devices with +devices argument (e.g., +devices 0,2), or multiply list
> shared devices (e.g., +devices 0,1,2,0).
> But even with using +devices 0,1 !
> I obtain the same error. Why should the number of devices be a
> multiple of the number of processes at all?
> Shouldn't it be the otherway around? 8 cores + 1 gpu PER replica for
> my example
> Can anyone give me some support here?
> Kind regards
> René Hafner
-- -- Dipl.-Phys. René Hafner TU Kaiserslautern Germany
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