VMD-L Mailing List

From: Lorenzo Casalino (lcasalino_at_ucsd.edu)
Date: Mon May 25 2020 - 15:28:53 CDT

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