Re: which namd versions compatible with CUDA 5.5 and other CUDA woes

From: Jim Phillips (
Date: Fri Sep 26 2014 - 17:25:29 CDT

NAMD 2.9 binaries should run with newer CUDA releases as long as the
LD_LIBRARY_PATH is set to the included

Also, NAMD 2.10b1 or nightly build source code will compile with CUDA 5.5
(which is the latest available for Cray XK7), and I think it works with
everything back to CUDA 4.0. The compilations directions are relatively
straightforward, and probably simpler than debugging WINE.


On Mon, 22 Sep 2014, Robert Wohlhueter wrote:

> I am now running Ubuntu 14.04 on an AMD64 machine with a GTX 660Ti graphics
> board. The out-of-the-box instalation of 14.04 includes CUDA version 5.5.
> After my upgrade to 14.04 my previous installation of namd2
> (NAMD_2.9_Linux-x86_64-CUDA) seems to be broken.
> My first impulse was to install a newer namd build, namely
> NAMD_CVS-2014-09-20_Linux-x86_64-multicore-CUDA. Running that version
> presents cuda errors -- which is doubtless explained from the note in the
> namd-user-manual that v. 2.10b1 (and newer?) "supports" CUDA 6.0 (probably
> implying that it does not support CUDA 5.5). Following the manual's advice
> to make sure the delivered with
> NAMD_CVS-2014-09-20_Linux-x86_64-multicore-CUDA is out-front in
> LD_LIBRRY_PATH is of no avail.
> My next idea was thus to upgrade my cuda support. NVIDIA's website has a
> recipe for that:
> I downloaded
> "cuda-repo-ubuntu1404_6.5-14_amd64.debcuda-repo-ubuntu1404_6.5-14_amd64.deb",
> ran "sudo -i " on that deb package, then "sudo apt-get update", then "sudo
> apt-get install cuda" and got complains, most saliently that dependencies
> were not met. Exploring this approach a little more with synaptic, I find
> synaptic lists "cuda" and claims a latest version as 6,5-14. But when I mark
> it for install, it tells me that it will uninstall a bunch of things,
> including ocl-icd libs and wine! Those removals would cause me a lot of
> grief.
> So it seems the path of least resistance would be to try to revert to a
> previous version of namd-cuda which would be compatible with v. 5.5 of cuda.
> Which is that?
> Or perhaps one can suggest a slick way of installing getting to CUDA 6.5
> without destroying WINE, etc.
> Thanks,
> Bob Wohhueter

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