VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Dec 15 2020 - 11:12:20 CST

Jerome,
  Thanks for catching that, I'll re-check that before I rebuild a
new win64 package. I should be able to cure this and also the leftover
test script error during startup that Carlos also reported.

One of the problems I have during the COVID-19 lockdown is that I'm having
to run all of the Windows/Mac VMD builds on isolated computers that have to
be completely manually updated. So, if I forgot to pull the latest script
modifications (loadplugins.tcl in this case) before doing a build, then
it's easy for an issue like this to occur despite the rest of the code
being up to date.

Best,
  John

On Tue, Dec 15, 2020 at 05:46:55PM +0100, Jérôme Hénin 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/ 

-- 
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/