VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Dec 15 2020 - 10:46:55 CST

Hey John,

Thanks for the build !

First message that caught my attention, at startup:

Info) Dynamically loaded 76 plugins in directory:
Info) C:/Program Files/VMD/plugins/WIN64/ molfile
Error) Plugin directory 'c:/users/johns/Desktop/build/ plugins/compile/lib_WIN64/ molfile'
does not exist!

The CV Dashboard plugin is missing from loadplugins.tcl, so the menu entry is missing. Other than that, both the scripting interface to Colvars and the Dashboard GUI (loaded manually) work just fine.

Cheers,
Jerome

----- On 15 Déc 20, at 16:08, Stefan Boresch <stefan_at_mdy.univie.ac.at> wrote:

> John,

> ospray_module_ispc.dll is present,

> Running with

> set VMDNOOSPRAY=1

> works, for the record, here is the console output:

> C:\Program Files\VMD>set VMDNOOSPRAY=1

> C:\Program Files\VMD>vmd.exe
> Info) VMD for WIN64, version 1.9.4a50 (December 14, 2020)
> 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, 8 CPUs detected.
> Info) CPU features: SSE2 SSE4.1 AVX AVX2 FMA F16 AVX512F AVX512CD HT
> Info) Detected VM or hypervisor execution environment
> Info) Free system memory: 18GB (57%)
> Warning) Detected a mismatch between CUDA runtime and GPU driver
> Warning) Check to make sure that GPU drivers are up to date.
> Info) No CUDA accelerator devices available.
> Info) OpenGL renderer: GeForce GTX 1650 with Max-Q Design/PCIe/SSE2
> Info) Features: STENCIL 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) No joysticks found. Joystick interface disabled.
> Info) Detected 1 available TachyonL/OptiX ray tracing accelerator
> Info) Compiling OptiX shaders on 1 target GPU...
> Info) Dynamically loaded 76 plugins in directory:
> Info) C:/Program Files/VMD/plugins/WIN64/molfile
> Error) Plugin directory
> 'c:/users/johns/Desktop/build/plugins/compile/lib_WIN64/molfile'
> does not exist!
> vmd >

> Thanks,
> Stefan

> On Tue, Dec 15, 2020 at 09:52:45AM -0600, John Stone wrote:

>> Stefan,
>> That's interesting. Can you check that your VMD install
>> directory contains the file "ospray_module_ispc.dll"?

>> I'm wondering if the OSPRay code has an extra dependency beyond the
>> three DLLs I've packaged up. It works fine on my system and some
>> others, but you may have found a potential issue here.

>> The install directory difference vs. GUI shown during install
>> is due to an idiosyncrasy in the way Windows 64-bit installs are done with the
>> Nullsoft Installer System. The NSIS installer GUIs were originally written
>> for 32-bit installers, but when installing 64-bit apps, they MUST go into
>> the "Program Files" folder. Windows itself does a renaming trick depending
>> on what type of app is being installed.

>> If you open a new terminal shell, and run these commands in it, can you
>> get VMD to startup fully?:

>> cd c:\Program Files\VMD
>> set VMDNOOSPRAY=1
>> vmd.exe

>> Best,
>> John Stone
>> vmd_at_ks.uiuc.edu

>> On Tue, Dec 15, 2020 at 04:33:50PM +0100, Stefan Boresch wrote:
>> > Hi John,

>> > install works fine now, but no joy running ... (transscript when starting
>> > it directly via powershell, same error flashes by when double clicking on
>> > the icon):

>> > unit7 $ & 'C:\Program Files\VMD\vmd.exe'
>> > Info) VMD for WIN64, version 1.9.4a50 (December 14, 2020)
>> > 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, 8 CPUs detected.
>> > Info) CPU features: SSE2 SSE4.1 AVX AVX2 FMA F16 AVX512F AVX512CD HT
>> > Info) Detected VM or hypervisor execution environment
>> > Info) Free system memory: 19GB (58%)
>> > Warning) Detected a mismatch between CUDA runtime and GPU driver
>> > Warning) Check to make sure that GPU drivers are up to date.
>> > Info) No CUDA accelerator devices available.
>> > Info) OpenGL renderer: GeForce GTX 1650 with Max-Q Design/PCIe/SSE2
>> > Info) Features: STENCIL 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) No joysticks found. Joystick interface disabled.
>> > Info) Detected 1 available TachyonL/OptiX ray tracing accelerator
>> > Info) Compiling OptiX shaders on 1 target GPU...
>> > #osp: INITIALIZATION ERROR --> #osp:api: could not find module initializer
>> > ospray_init_module_ispc
>> > #osp: INITIALIZATION ERROR --> Could not find device of type: default. Make
>> > sure you have the correct OSPRay libraries linked.
>> > #osp: INITIALIZATION ERROR --> OSPRay not yet initialized (most likely this
>> > means you tried to call an ospray API function before first calling
>> > ospInit())(pid 21028)

>> > This is a Surface Book 3 (with as you see GTX 1650). It is fully up to
>> > date with all Updates Microsoft seems fit to provide me with in the
>> > release channel. I never installed an NVIDIA driver by hand, nor do I
>> > know which version I am on. (As far as Windows is concerned, I am
>> > more or less a rookie). And, yes, also true, Hyper-V is activated as I
>> > need/use it.

>> > Thanks, best regards,

>> > Stefan

>> > PS: BTW, the installer claims to install in \Program Files (x86)\vmd, but
>> > installs (as it should) to \Program Files\vmd

>> > On Tue, Dec 15, 2020 at 09:17:09AM -0600, John Stone wrote:
>> > > Stefan,
>> > > It seems that when I uploaded the file yesterday it got
>> > > truncated somehow. It is re-uploaded, and I have double-checked
>> > > that it made it okay. The MD5 hash of the file is:

>> > > % md5sum vmd194a50win64-Setup.exe
>> > > 4456bed34eb381952ac465e61a121ed0 vmd194a50win64-Setup.exe

>> > > Best,
>> > > John Stone
>> > > vmd_at_ks.uiuc.edu

>> > > On Tue, Dec 15, 2020 at 11:11:28AM +0100, Stefan Boresch wrote:
>> > > > Hi John,

>> > > > wanted to give this a try, but I get an 'Installer integrity check error'
>> > > > when trying to install (after waiving away all Windows warnings regarding
>> > > > 'unknown publisher' etc)

>> > > > My download is 21.144kb, the output of get-filehash is
>> > > > SHA256 7116AB20B65FA0EC38FF89B452B6C02A3FCFD200E82231BA472386E99610E519

>> > > > Should this be right, or did something get garbled upon upload?

>> > > > I REALLY appreciate your effort to provide an up2date Windows executable
>> > > > and I look forward to testing this -- thank you!!

>> > > > Best,

>> > > > Stefan

>> > > > On Mon, Dec 14, 2020 at 11:46:50PM -0600, John Stone wrote:
>> > > > > Hi,
>> > > > > I've just posted a new 64-bit test build of VMD for Windows.
>> > > > > The new VMD build includes the collective variables module,
>> > > > > CUDA GPU acceleration, OptiX interactive GPU ray tracing,
>> > > > > and OSPRay interactive CPU-based ray tracing. I've added the
>> > > > > new test builds to the same alpha page with the new
>> > > > > 64-bit MacOS builds:
>> > > > > https://www.ks.uiuc.edu/Research/vmd/alpha/

>> > > > > 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/

>> --
>> 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/