Date: Thu Mar 02 2017 - 02:57:01 CST



I got two machines connected by Infiniband, running CentOS 7.3, using 8
physical cores each and harboring two QuadroFX 3800 each.

The last NAMD Version I could successfully run NAMD using both CUDA and
Verbs was 2.10 (Linux-x86_64-ibverbs-smp-CUDA Binary) because the compute
capabilities of the cards is only 1.3.

With the latest Version (2.12) the requirements are compute capabilities >3,
so this version does not work.

So I tried to build NAMD 2.12 from Source for ibverbs and smp, using cuda
toolkit 6.5, but failed:

I successfully built NAMD 2.12 from Source with ibverbs OR with CUDA. But if
I tried to build it with ibverbs AND CUDA support, I got the error messages
from configure:



./config Linux-x86_64-g++ --with-cuda --cuda-prefix /usr/local/cuda
--charm-arch verbs-linux-x86_64


ERROR: CUDA builds require non-MPI SMP or multicore Charm++ arch for
reasonable performance.


Consider ibverbs-smp or verbs-smp (InfiniBand), gni-smp (Cray), or multicore
(single node).



When I go into the charms subdirectory and invoke ./build -help to scan the
possible charm architectures, I found nothing that fulfils these


What can I do to get the 2.12 Version running on the configuration above?





Dr. rer. nat. Joachim Greipel 
Med. Hochschule Hannover 
Biophysikalische Chemie OE 4350 
Carl-Neuberg-Str. 1 
30625 Hannover 
Fon: +49-511-532-3718 
Fax: +49-511-532-16-3718
E-Mail:  <>

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