VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Mon May 25 2020 - 23:16:04 CDT

Hi,
  The most likely cause of your problem is the out-of-date NVIDIA driver.
Unlike prior versions of VMD, VMD 1.9.4 is compiled against a new generation
of OptiX wherein a large fraction of the OptiX code lives as part of the
driver rather than in the liboptix.so.* shared libraries. This change
has the direct consequence that if you run an older driver, you're
also running an older version of the OptiX code. The latest VMD 1.9.4
test builds I'm making are compiled against OptiX 6.5, and the minimum
driver version required is 436.02, which is quite a bit newer than
your current driver.

It gets more interesting however. Since a large part of the core
OptiX implementation now lives in the driver, another issue is that
bugs in OptiX now get fixed as part of driver releases. This means
that it is much more important not only to have a new-enough driver,
but also one that is "stable". In my mind, people using VMD 1.9.4 with
OptiX should be using NVIDIA driver version 440.44 or later, as some
issues VMD previously encountered memory management were cured in the
later drivers.

So, I'd go for version 440.44, or later. We have a bunch of machines
running 440.44 with RTX cards, and they have been pretty stable for us.

There will soon be a new set of drivers coming out with the
release CUDA 11, I'm hopefull that the OptiX components in these new
drivers will be good and solid, in which case that will be what I advise
most people to use going forward (445.xx driver series).

I expect to post new VMD 1.9.4 test binaries shortly, you'll also want
to use these rather than the older a38 build.

Best regards,
  John Stone

On Mon, May 25, 2020 at 01:28:53PM -0700, Lorenzo Casalino wrote:
> Hi all,
>
> I am having some issues in getting Optix renderer compiled on a target GPU when using VMD OPTIX RTX versions, like 1.9.4a31 or the latest 1.9.4a38 (ERROR: Invalid value (OptiXRenderer.C:1214).
>
> First of all, I have 2 GPUs installed on my machine. This is the log when I run nvidia-smi:
>
> | NVIDIA-SMI 430.26 Driver Version: 430.26 CUDA Version: 10.2 |
> | 0 Quadro P6000 Off | 00000000:3B:00.0 On | Off |
> | 26% 57C P5 30W / 250W | 1846MiB / 24446MiB | 21% Default |
> +-------------------------------+----------------------+----------------------+
> | 1 TITAN RTX Off | 00000000:AF:00.0 Off | N/A |
> | 41% 42C P8 15W / 280W | 345MiB / 24220MiB | 0% Default |
> +-------------------------------+----------------------+----------------------+
>
> The GPUs are detected, but for some reason vmd1.9.4a38 fails in compiling Optix renderer on the TITAN RTX.
> This is the log when I try to run vmd 1.9.4a38:
>
> Info) VMD for LINUXAMD64, version 1.9.4a38 (October 20, 2019)
> Info) http://www.ks.uiuc.edu/Research/vmd/
> Info) Email questions and bug reports to 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, 72 CPUs detected.
> Info) CPU features: SSE2 AVX AVX2 FMA AVX512F AVX512CD
> Info) Free system memory: 955GB (94%)
> Info) Creating CUDA device pool and initializing hardware...
> Info) Detected 2 available CUDA accelerators:
> Info) [0] TITAN RTX 72 SM_7.5 1.8 GHz, 24GB RAM SP32 AE3 ZC
> Info) [1] Quadro P6000 30 SM_6.1 1.6 GHz, 24GB RAM SP32 KT AE2 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: Quadro P6000/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) Using OptiX device mask '0x1'
> Info) Detected 1 available TachyonL/OptiX ray tracing accelerator
> Info) Compiling 1 OptiX shaders on 1 target GPU...
> ERROR) OptiXRenderer) ERROR: Invalid value (OptiXRenderer.C:1214
> ERROR) OptiXRenderer) Failed to create OptiX rendering context
> ERROR) OptiXRenderer) ERROR: Invalid value (OptiXRenderer.C:1214
> ERROR) OptiXRenderer) Failed to create OptiX rendering context
>
> I have set the environment variable to use only the first GPU recognized by VMD (e.g., [0] TITAN RTX): export VMDOPTIXDEVICEMASK=0x1
> It also fails if I try to use the QuadroP6000 (export VMDOPTIXDEVICEMASK=0x2).
>
> Instead, when I run vmd 1.9.3 or 1.9.4a27 everything works:
>
> Info) VMD for LINUXAMD64, version 1.9.4a27 (February 8, 2019)
> Info) http://www.ks.uiuc.edu/Research/vmd/
> Info) Email questions and bug reports to 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, 72 CPUs detected.
> Info) CPU features: SSE2 AVX AVX2 FMA AVX512F AVX512CD
> Info) Free system memory: 956GB (94%)
> Info) Creating CUDA device pool and initializing hardware...
> Info) Detected 2 available CUDA accelerators:
> Info) [0] TITAN RTX 72 SM_7.5 1.77 GHz, 24GB RAM, AE3, ZCP
> Info) [1] Quadro P6000 30 SM_6.1 1.64 GHz, 24GB RAM, KTO, AE2, ZCP
> 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: Quadro P6000/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) Using OptiX device mask '0x1'
> Info) Detected 1 available TachyonL/OptiX ray tracing accelerator
> Info) Compiling 1 OptiX shaders on 1 target GPU...
> Info) Using OptiX device mask '0x1'
> Info) Using OptiX device mask '0x1'
>
> Could it be a problem of compatibility of the TITAN RTX, or of the driver version?
> Thank you for your help,
>
> Best regards,
> Lorenzo
>
>
>
>
>
> 

-- 
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/