ISOLDE: OpenMMException: Error compiling kernel

[gregp@…]

The following bug report has been submitted:
Platform:        Windows-10-10.0.19045
ChimeraX Version: 1.6.1 (2023-05-09 17:57:07 UTC)
Description
isolde start
sel #1.2
press "start simulation" button

Log:
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
UCSF ChimeraX version: 1.6.1 (2023-05-09)  
© 2016-2023 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  
Updating list of available bundles failed: Internal Server Error  

> open "C:/Users/greg/My Drive/_data/2023 CLC/CLC2-CTDasym.mrc"
> "C:/Users/greg/My Drive/_data/2023 CLC/CLC2-CTDasym.pdb"

Summary of feedback from opening C:/Users/greg/My Drive/_data/2023
CLC/CLC2-CTDasym.pdb  
---  
warnings | Start residue of secondary structure not found: SHEET 1 1 3 LEU B
15 THR B 20 0  
Start residue of secondary structure not found: SHEET 2 2 4 TYR B 23 GLN B 28
0  
  
Opened CLC2-CTDasym.mrc as #1, grid size 256,256,256, pixel 0.946, shown at
level 0.388, step 1, values float32  
Chain information for CLC2-CTDasym.pdb #2  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> camera mono

> volume #1 level 1.168

> lighting soft

> clipper associate #1 toModel #2

Opened CLC2-CTDasym.mrc as #1.1.1.1, grid size 256,256,256, pixel 0.946, shown
at level 1.15, step 1, values float32  
Chain information for CLC2-CTDasym.pdb  
---  
Chain | Description  
1.2/A | No description available  
1.2/B | No description available  
  

> select H

Nothing selected  

> addh

Summary of feedback from adding hydrogens to CLC2-CTDasym.pdb #1.2  
---  
notes | No usable SEQRES records for CLC2-CTDasym.pdb (#1.2) chain A; guessing
termini instead  
No usable SEQRES records for CLC2-CTDasym.pdb (#1.2) chain B; guessing termini
instead  
Chain-initial residues that are actual N termini: /A ALA 14, /B GLY 88  
Chain-initial residues that are not actual N termini: /A GLY 88, /A GLU 231,
/A THR 301, /A SER 419, /A TRP 774, /B GLU 231, /B THR 301, /B LYS 362, /B SER
419, /B ARG 577, /B TRP 774  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini: /A GLY 841, /A GLN 28, /A
LEU 225, /A ARG 297, /A ARG 408, /A ARG 644, /B ILE 839, /B LEU 225, /B ARG
297, /B GLN 352, /B ARG 408, /B LEU 568, /B ARG 644  
997 hydrogen bonds  
Adding 'H' to /A GLY 88  
Adding 'H' to /A GLU 231  
Adding 'H' to /A THR 301  
Adding 'H' to /A SER 419  
Adding 'H' to /A TRP 774  
6 messages similar to the above omitted  
/A GLY 841 is not terminus, removing H atom from 'C'  
/B ILE 839 is not terminus, removing H atom from 'C'  
9729 hydrogens added  
  

> isolde start

> set selectionWidth 4

ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
chains...  
ISOLDE: Corrected atom nomenclature of 70 residues in model #1.2 to IUPAC-IUB
standards.  
Cached rota8000-val data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-leu data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-ile data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-pro data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-phe data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-tyr data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-trp data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-ser data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-thr data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-cys data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-met data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-lys data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-his data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-arg data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-asp data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-asn data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-gln data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rota8000-glu data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rama8000-cispro data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rama8000-transpro data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rama8000-gly-sym data not found. Regenerating from text file. This is
normal if running ISOLDE for the first time  
Cached rama8000-prepro-noGP data not found. Regenerating from text file. This
is normal if running ISOLDE for the first time  
Cached rama8000-ileval-nopreP data not found. Regenerating from text file.
This is normal if running ISOLDE for the first time  
Cached rama8000-general-noGPIVpreP data not found. Regenerating from text
file. This is normal if running ISOLDE for the first time  

> isolde set simFidelityMode Highest/Slowest

ISOLDE: setting sim fidelity mode to Highest/Slowest  
nonbonded_cutoff_distance = 1.700000  
use_gbsa = True  
gbsa_cutoff = 2.000000  
Forcefield cache not found or out of date. Regenerating from ffXML files. This
is normal if running ISOLDE for the first time, or after upgrading OpenMM.  
Done loading forcefield  

> isolde sim start /A-B

Sim termination reason: None  
ISOLDE: stopped sim  
Fetching CCD N7P from
https://files.wwpdb.org/pub/pdb/refdata/chem_comp/P/N7P/N7P.cif  

> open "C:/Users/greg/My Drive/_data/2023 CLC/CLC2-CTDasym.pdb"

Summary of feedback from opening C:/Users/greg/My Drive/_data/2023
CLC/CLC2-CTDasym.pdb  
---  
warnings | Start residue of secondary structure not found: SHEET 1 1 3 LEU B
15 THR B 20 0  
Start residue of secondary structure not found: SHEET 2 2 4 TYR B 23 GLN B 28
0  
  
Chain information for CLC2-CTDasym.pdb #2  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> hide #1.3 models

> hide #!1.2 models

> hide #!1.1 models

> select clear

[Repeated 5 time(s)]

> hide #!1 models

> select clear

[Repeated 2 time(s)]

> hide #!2 models

> show #1.3 models

> show #!1.2 models

> show #!1.1 models

> addbond

Unknown command: addbond  

> addh bond

Expected a keyword  

> select H

9728 atoms, 1210 residues, 1 model selected  

> delete sel

> select clear

> addh bond sel

Expected a keyword  

> close session

> open "C:/Users/greg/My Drive/_data/2023 CLC/CLC2-CTDasym.mrc"

Opened CLC2-CTDasym.mrc as #1, grid size 256,256,256, pixel 0.946, shown at
level 0.388, step 1, values float32  

> open "C:/Users/greg/My Drive/_data/2023 CLC/CLC2-CTDasym_f.pdb"

Summary of feedback from opening C:/Users/greg/My Drive/_data/2023
CLC/CLC2-CTDasym_f.pdb  
---  
warnings | Start residue of secondary structure not found: SHEET 1 1 3 LEU B
15 THR B 20 0  
Start residue of secondary structure not found: SHEET 2 2 4 TYR B 23 GLN B 28
0  
  
Chain information for CLC2-CTDasym_f.pdb #2  
---  
Chain | Description  
A | No description available  
B | No description available  
  

> volume #1 level 1.805

> camera stereo

> addh

Summary of feedback from adding hydrogens to CLC2-CTDasym_f.pdb #2  
---  
notes | No usable SEQRES records for CLC2-CTDasym_f.pdb (#2) chain A; guessing
termini instead  
No usable SEQRES records for CLC2-CTDasym_f.pdb (#2) chain B; guessing termini
instead  
Chain-initial residues that are actual N termini: /A ALA 14, /B GLY 88  
Chain-initial residues that are not actual N termini: /A GLY 88, /A GLU 231,
/A THR 301, /A SER 419, /A TRP 774, /B GLU 231, /B THR 301, /B LYS 362, /B SER
419, /B ARG 577, /B TRP 774  
Chain-final residues that are actual C termini:  
Chain-final residues that are not actual C termini: /A GLY 841, /A GLN 28, /A
LEU 225, /A ARG 297, /A ARG 408, /A ARG 644, /B ILE 839, /B LEU 225, /B ARG
297, /B GLN 352, /B ARG 408, /B LEU 568, /B ARG 644  
997 hydrogen bonds  
Adding 'H' to /A GLY 88  
Adding 'H' to /A GLU 231  
Adding 'H' to /A THR 301  
Adding 'H' to /A SER 419  
Adding 'H' to /A TRP 774  
6 messages similar to the above omitted  
/A GLY 841 is not terminus, removing H atom from 'C'  
/B ILE 839 is not terminus, removing H atom from 'C'  
9726 hydrogens added  
  

> clipper associate #1 toModel #2

Opened CLC2-CTDasym.mrc as #1.1.1.1, grid size 256,256,256, pixel 0.946, shown
at level 1.15, step 1, values float32  
Chain information for CLC2-CTDasym_f.pdb  
---  
Chain | Description  
1.2/A | No description available  
1.2/B | No description available  
  

> isolde start

> camera stereo

> select #1.2

19113 atoms, 19326 bonds, 11 pseudobonds, 1210 residues, 2 models selected  
ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
chains...  
ISOLDE: Corrected atom nomenclature of 70 residues in model #1.2 to IUPAC-IUB
standards.  

> isolde sim start /A-B

Traceback (most recent call last):  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-
packages\chimerax\toolbar\tool.py", line 205, in callback  
bundle_info.run_provider(session, name, session.toolbar,
display_name=display_name)  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-
packages\chimerax\core\toolshed\info.py", line 386, in run_provider  
return api._api_caller.run_provider(api, session, name, mgr, **kw)  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-
packages\chimerax\core\toolshed\\__init__.py", line 1289, in run_provider  
return cls._get_func(api, "run_provider")(session, name, mgr, **kw)  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\\__init__.py", line 183, in run_provider  
toolbar_command(session, name)  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\toolbar.py", line 21, in toolbar_command  
run(session, f'isolde sim start {_current_residue_sel_string(session)}')  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\run.py", line 38, in run  
results = command.run(text, log=log, return_json=return_json)  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-
packages\chimerax\core\commands\cli.py", line 2897, in run  
result = ci.function(session, **kw_args)  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\cmd\cmd.py", line 122, in isolde_sim  
isolde.start_sim()  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\isolde.py", line 896, in start_sim  
sm.start_sim()  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 401, in start_sim  
sh.start_sim()  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1432, in start_sim  
self._prepare_sim()  
File "C:\Users\greg\AppData\Local\UCSF\ChimeraX\1.6\site-
packages\chimerax\isolde\openmm\openmm_interface.py", line 1377, in
_prepare_sim  
s = self._simulation = app.Simulation(self.topology, self._system,  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-
packages\openmm\app\simulation.py", line 103, in __init__  
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-packages\openmm\openmm.py",
line 4584, in __init__  
_openmm.Context_swiginit(self, _openmm.new_Context(*args))  
openmm.OpenMMException: Error compiling kernel:  
  
openmm.OpenMMException: Error compiling kernel:  
  
File "C:\Users\greg\\_mol\ChimeraX\bin\lib\site-packages\openmm\openmm.py",
line 4584, in __init__  
_openmm.Context_swiginit(self, _openmm.new_Context(*args))  
  
See log for complete Python traceback.  
  




OpenGL version: 3.3.0 NVIDIA 392.58
OpenGL renderer: Quadro K5000/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation

Python: 3.9.11
Locale: en_CA.cp1252
Qt version: PyQt6 6.4.2, Qt 6.4.2
Qt runtime version: 6.4.3
Qt platform: windows

Manufacturer: System manufacturer
Model: System Product Name
OS: Microsoft Windows 10 Pro Education (Build 19045)
Memory: 17,117,229,056
MaxProcessMemory: 137,438,953,344
CPU: 12 Intel(R) Core(TM) i7-4960X CPU @ 3.60GHz
OSLanguage: en-US

Installed Packages:
    alabaster: 0.7.13
    appdirs: 1.4.4
    asttokens: 2.2.1
    Babel: 2.12.1
    backcall: 0.2.0
    beautifulsoup4: 4.11.2
    blockdiag: 3.0.0
    build: 0.10.0
    certifi: 2023.5.7
    cftime: 1.6.2
    charset-normalizer: 3.1.0
    ChimeraX-AddCharge: 1.5.9.1
    ChimeraX-AddH: 2.2.5
    ChimeraX-AlignmentAlgorithms: 2.0.1
    ChimeraX-AlignmentHdrs: 3.3.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.9.3
    ChimeraX-AlphaFold: 1.0
    ChimeraX-AltlocExplorer: 1.0.3
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.43.10
    ChimeraX-AtomicLibrary: 10.0.6
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.3.2
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 2.1.2
    ChimeraX-BondRot: 2.0.1
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.8
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.2.2
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.3.2
    ChimeraX-ChangeChains: 1.0.2
    ChimeraX-CheckWaters: 1.3.1
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.2.4
    ChimeraX-Clipper: 0.21.0
    ChimeraX-ColorActions: 1.0.3
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.3
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.6.1
    ChimeraX-CoreFormats: 1.1
    ChimeraX-coulombic: 1.4.2
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2
    ChimeraX-DistMonitor: 1.4
    ChimeraX-DockPrep: 1.1.1
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ESMFold: 1.0
    ChimeraX-FileHistory: 1.0.1
    ChimeraX-FunctionKey: 1.0.1
    ChimeraX-Geometry: 1.3
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.1.1
    ChimeraX-Hbonds: 2.4
    ChimeraX-Help: 1.2.1
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ISOLDE: 1.6.0
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-Label: 1.1.7
    ChimeraX-ListInfo: 1.1.1
    ChimeraX-Log: 1.1.5
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.8.2
    ChimeraX-Map: 1.1.4
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0.1
    ChimeraX-MapFilter: 2.0.1
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.1.1
    ChimeraX-Markers: 1.0.1
    ChimeraX-Mask: 1.0.2
    ChimeraX-MatchMaker: 2.0.12
    ChimeraX-MDcrds: 2.6
    ChimeraX-MedicalToolbar: 1.0.2
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.12
    ChimeraX-MMTF: 2.2
    ChimeraX-Modeller: 1.5.9
    ChimeraX-ModelPanel: 1.3.7
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.0
    ChimeraX-NRRD: 1.0
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.10.1
    ChimeraX-PDB: 2.7.2
    ChimeraX-PDBBio: 1.0
    ChimeraX-PDBLibrary: 1.0.2
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1
    ChimeraX-PubChem: 2.1
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.1
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.1
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 3.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.1
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.8.3
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.1.1
    ChimeraX-ShowSequences: 1.0.1
    ChimeraX-SideView: 1.0.1
    ChimeraX-Smiles: 2.1
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.10.3
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.1.2
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.2.1
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.1.2
    ChimeraX-ToolshedUtils: 1.2.1
    ChimeraX-Topography: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.28.4
    ChimeraX-uniprot: 2.2.2
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.2
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.1
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.1.3
    comtypes: 1.1.14
    contourpy: 1.0.7
    cxservices: 1.2.2
    cycler: 0.11.0
    Cython: 0.29.33
    debugpy: 1.6.7
    decorator: 5.1.1
    docutils: 0.19
    executing: 1.2.0
    filelock: 3.9.0
    fonttools: 4.39.3
    funcparserlib: 1.0.1
    grako: 3.16.5
    h5py: 3.8.0
    html2text: 2020.1.16
    idna: 3.4
    ihm: 0.35
    imagecodecs: 2022.9.26
    imagesize: 1.4.1
    importlib-metadata: 6.6.0
    ipykernel: 6.21.1
    ipython: 8.10.0
    ipython-genutils: 0.2.0
    ipywidgets: 8.0.6
    jedi: 0.18.2
    Jinja2: 3.1.2
    jupyter-client: 8.0.2
    jupyter-core: 5.3.0
    jupyterlab-widgets: 3.0.7
    kiwisolver: 1.4.4
    line-profiler: 4.0.2
    lxml: 4.9.2
    lz4: 4.3.2
    MarkupSafe: 2.1.2
    matplotlib: 3.6.3
    matplotlib-inline: 0.1.6
    msgpack: 1.0.4
    nest-asyncio: 1.5.6
    netCDF4: 1.6.2
    networkx: 2.8.8
    nibabel: 5.0.1
    nptyping: 2.5.0
    numexpr: 2.8.4
    numpy: 1.23.5
    openvr: 1.23.701
    packaging: 23.1
    ParmEd: 3.4.3
    parso: 0.8.3
    pep517: 0.13.0
    pickleshare: 0.7.5
    Pillow: 9.3.0
    pip: 23.0
    pkginfo: 1.9.6
    platformdirs: 3.5.0
    prompt-toolkit: 3.0.38
    psutil: 5.9.4
    pure-eval: 0.2.2
    pycollada: 0.7.2
    pydicom: 2.3.0
    Pygments: 2.14.0
    pynrrd: 1.0.0
    PyOpenGL: 3.1.5
    PyOpenGL-accelerate: 3.1.5
    pyparsing: 3.0.9
    pyproject-hooks: 1.0.0
    PyQt6-commercial: 6.4.2
    PyQt6-Qt6: 6.4.3
    PyQt6-sip: 13.4.1
    PyQt6-WebEngine-commercial: 6.4.0
    PyQt6-WebEngine-Qt6: 6.4.3
    python-dateutil: 2.8.2
    pytz: 2023.3
    pywin32: 305
    pyzmq: 25.0.2
    qtconsole: 5.4.0
    QtPy: 2.3.1
    RandomWords: 0.4.0
    requests: 2.28.2
    scipy: 1.9.3
    setuptools: 67.4.0
    sfftk-rw: 0.7.3
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.4.1
    sphinx: 6.1.3
    sphinx-autodoc-typehints: 1.22
    sphinxcontrib-applehelp: 1.0.4
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 1.0.2
    sphinxcontrib-htmlhelp: 2.0.1
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 1.0.3
    sphinxcontrib-serializinghtml: 1.1.5
    stack-data: 0.6.2
    tables: 3.7.0
    tcia-utils: 1.2.0
    tifffile: 2022.10.10
    tinyarray: 1.2.4
    tomli: 2.0.1
    tornado: 6.3.1
    traitlets: 5.9.0
    typing-extensions: 4.5.0
    tzdata: 2023.3
    urllib3: 1.26.15
    wcwidth: 0.2.6
    webcolors: 1.12
    wheel: 0.38.4
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.7
    WMI: 1.5.1
    zipp: 3.15.0

[pett]

Reported by Greg Pintilie

[gregp@…]

Btw, it worked on Mac with the same map and model, so I\u2019m guessing it may be Windows or driver-related...

[Tom Goddard]

Your Quadro K5000 graphics driver NVIDIA 392.58 is from 2019. Might help to update it.

[Tristan Croll]

It's a bit of a pain that for these older cards OpenCL doesn't seem to
actually report an error code. Most likely culprit is out-of-memory given
that the card only has 4GB to share between display handling and
simulation. I'd be interested to hear if it works from a smaller selection
(e.g. starting from a single selected residue). I'm afraid, though, that
the ultimate answer is going to be that the K5000 (launched in 2012) is
just too old these days.

On Tue, Jun 20, 2023 at 7:17 PM ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
wrote:

>
>

[gregp@…]

It didn\u2019t work from a smaller selection, so I guess not a memory issue... The error seemed to be more at the compilation stage.
It\u2019s working with the newest driver.
Thanks for all the feedback!



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