From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Jul 17 2019 - 15:43:42 CDT

Dallas,
  That appears to be an issue with internal code JIT in OptiX being unhappy
with minor version of PTX used in the compiled shader, but that should be
easy for me to fix. For the moment, you can grab the non-RTX binary and
that will accomplish the same thing as using the other code path at
runtime. I'll change the PTX version for the next alpha build too.

Best,
  John

On Wed, Jul 17, 2019 at 01:12:36PM +1000, Dallas Warren wrote:
> Thanks for the suggestion John.
> However, using that (export VMDOPTIXNORTX=1) with 1.9.4a35 runs into a
> reported bug (25th June) with current drivers and turning off the RTX
> mode. I get the following error:
> ##################
> ERROR) OptiXRenderer) ERROR: Unknown error (Details: Function "RTresult
> _rtContextLaunch2D(RTcontext, unsigned int, RTsize, RTsize)" caught
> exception: Encountered a CUDA error: ptxas application ptx input, line 59;
> error : Feature 'activemask' requires PTX ISA .version 6.2 or later
> ERROR) ptxas application ptx input, line 62; error : Feature
> 'shfl.sync' requires PTX ISA .version 6.0 or later
> ......
> ##################
> Bug reported in this thread:
> [1]https://devtalk.nvidia.com/default/topic/1055743/problem-with-turning-off-rtx-mode-on-gtx-1080/
> Moderator on the previous thread noting that it is a driver bug and says
> submitted a bug report:
> [2]https://devtalk.nvidia.com/default/topic/1055743/optix/problem-with-turning-off-rtx-mode-on-gtx-1080/post/5354954/#5354954
> Catch ya,
>
> Dr. Dallas Warren
> Drug Delivery, Disposition and Dynamics
> Monash Institute of Pharmaceutical Sciences, Monash University
> 381 Royal Parade, Parkville VIC 3052
> [3]dallas.warren_at_monash.edu
> ---------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a
> nail.
> On Wed, 17 Jul 2019 at 08:28, John Stone <[4]johns_at_ks.uiuc.edu> wrote:
>
> Dallas,
> I'm aware of the issue, for the moment try setting this environment
> variable before running VMD as a workaround until the next beta.
> I'm still chasing this bug and another related issue.
> bash
> export VMDOPTIXNORTX=1
> csh:
> setenv VMDOPTIXNORTX 1
>
> Best,
> John
>
> On Wed, Jul 17, 2019 at 08:18:16AM +1000, Dallas Warren wrote:
> > Note I think it is actually only CUDA 10.1, only place can find
> 10.2
> > mentioned is from the nvidia-smi call, and can't find any mention
> of 10.2
> > existing online.
> > Catch ya,
> >
> > Dr. Dallas Warren
> > Drug Delivery, Disposition and Dynamics
> > Monash Institute of Pharmaceutical Sciences, Monash University
> > 381 Royal Parade, Parkville VIC 3052
> > [1][5]dallas.warren_at_monash.edu
> > ---------------------------------
> > When the only tool you own is a hammer, every problem begins to
> resemble a
> > nail.
> > On Mon, 15 Jul 2019 at 11:10, Dallas Warren
> <[2][6]dallas.warren_at_monash.edu>
> > wrote:
> >
> > John,
> > I'm still getting a memory leak with 1.9.4a35 and image
> rendering
> > (TachyonL-OptiX) using an RTX2080Ti card, driver 430.26, CUDA
> 10.2
> > I obtained the same issue with a31, but does not occur with a8
> which is
> > what I am having to use currently.
> > Below I have output from nvidia-smi before and after a
> rendering step
> > and post failure, vmd output when error occurs, and the start
> up output
> > from vmd.
> > Let me know if there is any further information I can provide
> to assist.
> > ######################################
> > Here are two nvidia-smi calls before and after a rendering
> using the
> > movie extension, memory used creeps up with each rendered
> frame/image.
> > dallas_at_morph:~> nvidia-smi
> > Mon Jul 15 10:51:45 2019 * * *
> >
> +-----------------------------------------------------------------------------+
> > | NVIDIA-SMI 430.26 * * * Driver Version: 430.26 *
> * * CUDA
> > Version: 10.2 * * |
> >
> |-------------------------------+----------------------+----------------------+
> > | GPU * Name * * * * Persistence-M| Bus-Id *
> * * * Disp.A |
> > Volatile Uncorr. ECC |
> > | Fan * Temp * Perf * Pwr:Usage/Cap| * * * *
> Memory-Usage | GPU-Util
> > * Compute M. |
> >
> |===============================+======================+======================|
> > | * 0 * GeForce RTX 208...* Off * | 00000000:02:00.0
> * On | * * *
> > * * * * * * N/A |
> > | 28% * 55C * * P2 * 266W / 260W | * 5525MiB /
> 11011MiB | * * 10%
> > * * * Default |
> >
> +-------------------------------+----------------------+----------------------+
> > * * * * * * * * * * * *
> * * * * * * * * * * * *
> > * * * * * * * * * * * *
> * * * *
> >
> +-----------------------------------------------------------------------------+
> > | Processes: * * * * * * * * * *
> * * * * * * * * * *
> > * * * * * * * GPU Memory |
> > | * GPU * * * PID * Type * Process name *
> * * * * * * * *
> > * * * * * Usage * * * |
> >
> |=============================================================================|
> > | * * 0 * * * 2413 * * * G * /usr/bin/X
> * * * * * * * * *
> > * * * * * * * * 183MiB |
> > | * * 0 * * * 2922 * * * G * kwin_x11
> * * * * * * * * *
> > * * * * * * * * * * 29MiB |
> > | * * 0 * * * 2926 * * * G *
> /usr/bin/krunner * * * * * * *
> > * * * * * * * * 6MiB |
> > | * * 0 * * * 2931 * * * G *
> /usr/bin/plasmashell * * * * *
> > * * * * * * * * 73MiB |
> > | * * 0 * * * 3564 * * C+G *
> > /usr/local/lib/vmd_1.9.4a35/vmd_LINUXAMD64 * 5227MiB |
> >
> +-----------------------------------------------------------------------------+
> > dallas_at_morph:~> nvidia-smi
> > Mon Jul 15 10:51:49 2019 * * *
> >
> +-----------------------------------------------------------------------------+
> > | NVIDIA-SMI 430.26 * * * Driver Version: 430.26 *
> * * CUDA
> > Version: 10.2 * * |
> >
> |-------------------------------+----------------------+----------------------+
> > | GPU * Name * * * * Persistence-M| Bus-Id *
> * * * Disp.A |
> > Volatile Uncorr. ECC |
> > | Fan * Temp * Perf * Pwr:Usage/Cap| * * * *
> Memory-Usage | GPU-Util
> > * Compute M. |
> >
> |===============================+======================+======================|
> > | * 0 * GeForce RTX 208...* Off * | 00000000:02:00.0
> * On | * * *
> > * * * * * * N/A |
> > | 27% * 57C * * P2 * 250W / 260W | * 5645MiB /
> 11011MiB | * * 37%
> > * * * Default |
> >
> +-------------------------------+----------------------+----------------------+
> > * * * * * * * * * * * *
> * * * * * * * * * * * *
> > * * * * * * * * * * * *
> * * * *
> >
> +-----------------------------------------------------------------------------+
> > | Processes: * * * * * * * * * *
> * * * * * * * * * *
> > * * * * * * * GPU Memory |
> > | * GPU * * * PID * Type * Process name *
> * * * * * * * *
> > * * * * * Usage * * * |
> >
> |=============================================================================|
> > | * * 0 * * * 2413 * * * G * /usr/bin/X
> * * * * * * * * *
> > * * * * * * * * 183MiB |
> > | * * 0 * * * 2922 * * * G * kwin_x11
> * * * * * * * * *
> > * * * * * * * * * * 29MiB |
> > | * * 0 * * * 2926 * * * G *
> /usr/bin/krunner * * * * * * *
> > * * * * * * * * 6MiB |
> > | * * 0 * * * 2931 * * * G *
> /usr/bin/plasmashell * * * * *
> > * * * * * * * * 73MiB |
> > | * * 0 * * * 3564 * * C+G *
> > /usr/local/lib/vmd_1.9.4a35/vmd_LINUXAMD64 * 5347MiB |
> >
> +-----------------------------------------------------------------------------+
> > ######################################
> > Post failure:
> > dallas_at_morph:~> nvidia-smi
> > Mon Jul 15 10:56:30 2019 * * *
> >
> +-----------------------------------------------------------------------------+
> > | NVIDIA-SMI 430.26 * * * Driver Version: 430.26 *
> * * CUDA
> > Version: 10.2 * * |
> >
> |-------------------------------+----------------------+----------------------+
> > | GPU * Name * * * * Persistence-M| Bus-Id *
> * * * Disp.A |
> > Volatile Uncorr. ECC |
> > | Fan * Temp * Perf * Pwr:Usage/Cap| * * * *
> Memory-Usage | GPU-Util
> > * Compute M. |
> >
> |===============================+======================+======================|
> > | * 0 * GeForce RTX 208...* Off * | 00000000:02:00.0
> * On | * * *
> > * * * * * * N/A |
> > | 24% * 39C * * P8 * * 29W / 260W | * 10936MiB /
> 11011MiB | * *
> > * 2% * * * Default |
> >
> +-------------------------------+----------------------+----------------------+
> > * * * * * * * * * * * *
> * * * * * * * * * * * *
> > * * * * * * * * * * * *
> * * * *
> >
> +-----------------------------------------------------------------------------+
> > | Processes: * * * * * * * * * *
> * * * * * * * * * *
> > * * * * * * * GPU Memory |
> > | * GPU * * * PID * Type * Process name *
> * * * * * * * *
> > * * * * * Usage * * * |
> >
> |=============================================================================|
> > | * * 0 * * * 2413 * * * G * /usr/bin/X
> * * * * * * * * *
> > * * * * * * * * 214MiB |
> > | * * 0 * * * 2922 * * * G * kwin_x11
> * * * * * * * * *
> > * * * * * * * * * * 31MiB |
> > | * * 0 * * * 2926 * * * G *
> /usr/bin/krunner * * * * * * *
> > * * * * * * * * 6MiB |
> > | * * 0 * * * 2931 * * * G *
> /usr/bin/plasmashell * * * * *
> > * * * * * * * * 73MiB |
> > | * * 0 * * * 3564 * * C+G *
> > /usr/local/lib/vmd_1.9.4a35/vmd_LINUXAMD64 10605MiB |
> >
> +-----------------------------------------------------------------------------+
> > ######################################
> > vmd output at the point at which it fails:
> > Info) Rendering current scene to
> > '/home/dallas/Pictures/vmd/5_md_001_rotation.00067.ppm' ...
> > Info) Ambient occlusion enabled.
> > Info) Shadow rendering enabled.
> > OptiXDisplayDevice) Total rendering time: 2.86 sec
> > Info) Rendering complete.
> > Info) Rendering current scene to
> > '/home/dallas/Pictures/vmd/5_md_001_rotation.00068.ppm' ...
> > Info) Ambient occlusion enabled.
> > Info) Shadow rendering enabled.
> > ERROR) OptiXRenderer) ERROR: Memory allocation failed
> (Details: Function
> > "RTresult _rtContextLaunch2D(RTcontext, unsigned int, RTsize,
> RTsize)"
> > caught exception: Out of memory) (OptiXRenderer.C:2621
> > OptiXRenderer) Error during AS generation.* Rendering
> aborted.
> > OptiXDisplayDevice) Total rendering time: 0.32 sec
> > Info) Rendering complete.
> > ######################################
> > vmd start up output:
> > dallas_at_morph:~/Pictures/vmd> vmd_1.9.4a35
> > /usr/local/lib/vmd_1.9.4a35/vmd_LINUXAMD64:
> /usr/lib64/libGL.so.1: no
> > version information available (required by
> > /usr/local/lib/vmd_1.9.4a35/vmd_LINUXAMD64)
> > Info) VMD for LINUXAMD64, version 1.9.4a35 (July 10, 2019)
> > Info) [3][7]http://www.ks.uiuc.edu/Research/vmd/ * *
> * * * * * * *
> > * * *
> > Info) Email questions and bug reports to [4][8]vmd_at_ks.uiuc.edu
> * * * *
> > *
> > Info) Please include this reference in published work using
> VMD: *
> > Info) * * Humphrey, W., Dalke, A. and Schulten, K., `VMD -
> Visual *
> > Info) * * Molecular Dynamics', J. Molec. Graphics 1996,
> 14.1, 33-38.
> > Info)
> -------------------------------------------------------------
> > Info) Multithreading available, 12 CPUs detected.
> > Info) * CPU features: SSE2 AVX
> > Info) Free system memory: 33GB (93%)
> > Info) Creating CUDA device pool and initializing hardware...
> > Info) Detected 1 available CUDA accelerator::
> > Info) [0] GeForce RTX 2080 Ti * 68 SM_7.5 1.6 GHz, 11GB RAM
> SP32 KT AE3
> > ZC
> > Warning) Detected X11 'Composite' extension: if incorrect
> display occurs
> > Warning) try disabling this X server option.* Most OpenGL
> drivers
> > Warning) disable stereoscopic display when 'Composite' is
> enabled.
> > Info) OpenGL renderer: GeForce RTX 2080 Ti/PCIe/SSE2
> > Info) * Features: STENCIL MSAA(4) MDE CVA MTX NPOT PP PS
> GLSL(OVFGS)
> > Info) * Full GLSL rendering mode is available.
> > Info) * Textures: 2-D (32768x32768), 3-D
> (16384x16384x16384),
> > Multitexture (4)
> > Info) Detected 1 available TachyonL/OptiX ray tracing
> accelerator
> > Info) * Compiling 1 OptiX shaders on 1 target GPU...
> > Info) Dynamically loaded 3 plugins in directory:
> > Info) /usr/local/lib/vmd_1.9.4a35/plugins/LINUXAMD64/molfile
> > after#0
> > Catch ya,
> >
> > Dr. Dallas Warren
> > Drug Delivery, Disposition and Dynamics
> > Monash Institute of Pharmaceutical Sciences, Monash University
> > 381 Royal Parade, Parkville VIC 3052
> > [5][9]dallas.warren_at_monash.edu
> > ---------------------------------
> > When the only tool you own is a hammer, every problem begins
> to resemble
> > a nail.
> > On Thu, 11 Jul 2019 at 07:29, John Stone
> <[6][10]johns_at_ks.uiuc.edu> wrote:
> >
> > Hi,
> > * I've just posted two new Linux and MacOS X test
> binaries
> > of VMD 1.9.4 alpha 35.* The new version includes new
> structure
> > building plugins, a new colvars dashboard tool, updates to
> the
> > RTX-accelerated ray tracing engines to quash one of the
> > outstanding bugs that people had run into with previous
> builds.
> >
> > I expect that we will begin a more rapid update cycle soon
> because
> > we have also made some massive updates to VMD's Python
> support with
> > contributions from Robin Betz and others, and I'm looking
> for a
> > good way to redistribute pre-built VMD binaries that are
> linked
> > against the latest Python 3.x versions.
> >
> > We will have alpha builds for other platforms (various
> Windows and
> > 64-bit MacOS X) starting to become available as bugs get
> reported
> > and quashed in the new plugins.
> >
> > Some of the contributors to the new tools in this beta will
> > followup on this email with specifics of the new
> features/tools
> > they've added for those eager to try them out.
> >
> > Best regards,
> > * John Stone
> > * [7][11]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
> > [8][12]http://www.ks.uiuc.edu/~johns/* * * *
> * * Phone: 217-244-3349
> > [9][13]http://www.ks.uiuc.edu/Research/vmd/* * *
> >
> > References
> >
> > Visible links
> > 1. mailto:[14]dallas.warren_at_monash.edu
> > 2. mailto:[15]dallas.warren_at_monash.edu
> > 3. [16]http://www.ks.uiuc.edu/Research/vmd/
> > 4. mailto:[17]vmd_at_ks.uiuc.edu
> > 5. mailto:[18]dallas.warren_at_monash.edu
> > 6. mailto:[19]johns_at_ks.uiuc.edu
> > 7. mailto:[20]vmd_at_ks.uiuc.edu
> > 8. [21]http://www.ks.uiuc.edu/~johns/
> > 9. [22]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
> [23]http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> [24]http://www.ks.uiuc.edu/Research/vmd/
>
> References
>
> Visible links
> 1. https://devtalk.nvidia.com/default/topic/1055743/problem-with-turning-off-rtx-mode-on-gtx-1080/
> 2. https://devtalk.nvidia.com/default/topic/1055743/optix/problem-with-turning-off-rtx-mode-on-gtx-1080/post/5354954/#5354954
> 3. mailto:dallas.warren_at_monash.edu
> 4. mailto:johns_at_ks.uiuc.edu
> 5. mailto:dallas.warren_at_monash.edu
> 6. mailto:dallas.warren_at_monash.edu
> 7. http://www.ks.uiuc.edu/Research/vmd/
> 8. mailto:vmd_at_ks.uiuc.edu
> 9. mailto:dallas.warren_at_monash.edu
> 10. mailto:johns_at_ks.uiuc.edu
> 11. mailto:vmd_at_ks.uiuc.edu
> 12. http://www.ks.uiuc.edu/~johns/%C4%80
> 13. http://www.ks.uiuc.edu/Research/vmd/%C4%80
> 14. mailto:dallas.warren_at_monash.edu
> 15. mailto:dallas.warren_at_monash.edu
> 16. http://www.ks.uiuc.edu/Research/vmd/
> 17. mailto:vmd_at_ks.uiuc.edu
> 18. mailto:dallas.warren_at_monash.edu
> 19. mailto:johns_at_ks.uiuc.edu
> 20. mailto:vmd_at_ks.uiuc.edu
> 21. http://www.ks.uiuc.edu/~johns/
> 22. http://www.ks.uiuc.edu/Research/vmd/
> 23. http://www.ks.uiuc.edu/~johns/
> 24. 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/