VMD-L Mailing List

From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Dec 15 2020 - 11:09:20 CST

Another issue: when trying to load a file, I see interesting results with filesystem encoding.

Dragging a file onto a VMD shortcut icon, I see this:
Info) Using plugin dcd for coordinates from file C:\Users\JÚr¶me HÚnin\...
and then the file loads successfully, even though the displayed characters are more, uh, creative than I'm used to.

If however I try to open the same file using the File/New Molecule dialog, or drag it onto an open VMD Main window, I get this:
vmd > ERROR) Could not read file C:\Users\J├®r├┤me H├®nin\...
so the path is interpreted with a different encoding, and this time the file is not found.

Now I'm glad I named my Windows user with all the accents, or I would have missed all that fun stuff.

Jérôme

----- On 15 Déc 20, at 16:46, Jérôme Hénin <jerome.henin_at_ibpc.fr> wrote:

> 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/