From: John Stone (
Date: Mon Jul 16 2018 - 15:06:35 CDT

  I'm still out of the office, so I have to keep this short:
Before you assume that this is working well, you need to address
whether or not this docker image is using direct or indirect GLX.

I mentioned this in the initial discussions but I haven't seen any
indication that adding the missing X server pieces is actually
allowing GLX passthrough (with a direct context) vs. using indirect
GLX via network protocol. Using indirect GLX will be substantially
lower performance than direct GLX. The EGL containers I have built
use a hardware-direct context, so they run at full performance.

If you use GLX, you have to check on direct vs. indirect otherwise
VMD may perform quite slowly vs. what it is normally capable of.
You can determine which way the container is running by looking
at the VMD startup text and compare with the output of 'glxinfo'.

I should also note that the VMD license doesn't allow redistribution
of the binaries without a special arrangement. We are allowing the
containers we built to be obtained via NGC, but that is not generally
the case for just anyone. This is necessary because we have to report
user statistics to our funding agency.

  John Stone

On Mon, Jul 16, 2018 at 11:00:16AM -0400, Matthew Kenney wrote:
> Hi Everyone,
> If anyone has the need to use a fully visual version of VMD in
> containerized form, feel free to pull from my Dockerhub or clone from my
> Github. I've provided both a Centos7 and Ubuntu16.04 option for the two
> VMD containers, and each can be run in either text mode or visual mode.
> Images can be easily modified to fit your system's CUDA version (or lack
> of CUDA support). Further, each are below 3GB, so you shouldn't have to
> worry too much about storage space. Hope these can be of use to you!
> Dockerhub: [1]
> GIthub: [2]
> Best,
> Matt
> This message contains information which may be confidential and/or
> protected by attorney-client privilege. Unless you are the addressee,
> you may not use, copy or disclose to anyone this message or any
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> References
> Visible links
> 1.
> 2.

NIH Center for Macromolecular Modeling and Bioinformatics
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