From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Dec 15 2020 - 15:03:03 CST

Stefan,
  Can you tell me exactly what GPU hardware (and driver versions)
are in this machine?

Are the QuickSurf errors you're getting repeatable? Can you make it
happen reliably? I'd love to have any/all test cases that can trigger
the 'CUDA Thrust sort_by_key()' failure that you posted.

I believe I know what the issue is with Surf, that's another installer
packaging problem I have to resolve. It looks like I'll be making a
V3 later tonight. This is very good progress though for first contact
with real users. I'll send another note when I've got a V3 build ready.

Best,
  John

On Tue, Dec 15, 2020 at 08:24:22PM +0100, Stefan Boresch wrote:
>
> John,
>
> thank you again. I just installed V2. The OspRay issue
> is still there, but the workaround with the environment variable works.
>
> [Could the OspRay error indicate that (in the library) some CPU
> instructions are used, which for some reason this particular CPU
> doesn't suppport (Intel(R) Core(TM) i7-1065G7 CPU)?]
>
> The Optix shader works (as does Quicksurf (which spits out some CUDA
> warnings), so I actually assume that NVIDIA/CUDA *does* work, contrary
> to the startup message.
>
> For the record, quicksurf gives me the following:
>
> CUDA Thrust sort_by_key() failed: C:/Users/johns/Desktop/build/vmd/src/CUDASort.cu line 190
> dev_radix_sort_by_key() failed: C:/Users/johns/Desktop/build/vmd/src/CUDASpatialSearch.cu line 259
>
> (But I believe I have seen this warning on Linux platforms, too..)
>
> What is new is that SURF doesn't work, the error is:
>
> ERROR) Cannot read SURF output file: C:\Users\stefa\AppData\Local\Temp\vmdsurf.u0.41.in.tri
>
> The directory exists, and I (user = stefa) can write/read from it, so this
> looks a bit strange.
>
> I cannot thank you enough for your efforts and persistence!
>
> Best regards,
> Stefan
>
> On Tue, Dec 15, 2020 at 12:06:50PM -0600, John Stone wrote:
> > Hi guys,
> > I've assembled a new 64-bit Windows installer that corrects
> > two of the prior issues you reported, and I've posted it with a
> > newer "V2" suffix:
> > http://www.ks.uiuc.edu/Research/vmd/alpha/
> >
> > The new test build corrects the two issues below:
> > 1) VMD plugin loading and startup scripts are up-to-date
> > 2) default vmd.rc file no longer has a stray debug/testing command in it
> >
> > The mismatched installation target directory in the installer GUI
> > remains for the time being.
> >
> > Stefan: I discussed the OSPRay startup issue with the OSPRay developers
> > and I will try and add some workaround code in VMD to make it
> > continue startup even in the case that OSPRay modules fail to load.
> >
> > Jerome: The behavior of file/path names with internationalized strings
> > data will need to be dealt with in a future build.
> >
> > I noted that you're all getting bogus CUDA driver warnings on systems
> > that don't contain NVIDIA GPU hardware, so I'll have to revisit that
> > code as well.
> >
> > Barring further installer/packaging corrections further
> > improvements will have to come in a later alpha version
> > since they'll require code changes.
> >
> > Best regards,
> > John Stone
> > vmd_at_ks.uiuc.edu
> >
> > --
> > NIH Center for Macromolecular Modeling and Bioinformatics
> > Beckman Institute for Advanced Science and Technology
> > University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> > http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> > http://www.ks.uiuc.edu/Research/vmd/
> >

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/