Opened 4 years ago

Closed 4 years ago

#4900 closed defect (duplicate)

OpenMM: simulation too big for old GPU

Reported by: chimerax-bug-report@… Owned by: Tristan Croll
Priority: normal Milestone:
Component: Third Party Version:
Keywords: Cc:
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-10.15.7-x86_64-i386-64bit
ChimeraX Version: 1.2.5 (2021-05-24 04:13:57 UTC)
Description
(Describe the actions that caused this problem to occur here)

Log:
UCSF ChimeraX version: 1.2.5 (2021-05-24)  
© 2016-2021 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> toolshed show

Downloading bundle ChimeraX_ISOLDE-1.2.2-cp38-cp38-macosx_10_13_x86_64.whl  
Successfully installed ChimeraX-Clipper-0.16.1 ChimeraX-ISOLDE-1.2.2  
Installed ChimeraX-Clipper (0.16.1)  
Installed ChimeraX-ISOLDE (1.2.2)  

> open 2ler

Summary of feedback from opening 2ler fetched from pdb  
---  
note | Fetching compressed mmCIF 2ler from
http://files.rcsb.org/download/2ler.cif  
  
2ler title:  
Conotoxin pc16a [more info...]  
  
Chain information for 2ler  
---  
Chain | Description  
1.1/A 1.2/A 1.3/A 1.4/A 1.5/A 1.6/A 1.7/A 1.8/A 1.9/A 1.10/A 1.11/A 1.12/A
1.13/A 1.14/A 1.15/A 1.16/A 1.17/A 1.18/A 1.19/A 1.20/A | Conotoxin pc16a  
  

> close #1

> open 5av9

Summary of feedback from opening 5av9 fetched from pdb  
---  
notes | Fetching compressed mmCIF 5av9 from
http://files.rcsb.org/download/5av9.cif  
Fetching CCD MN from http://ligand-expo.rcsb.org/reports/M/MN/MN.cif  
  
5av9 title:  
human nucleosome core particle [more info...]  
  
Chain information for 5av9 #1  
---  
Chain | Description  
A E | Histone H3.1  
B F | Histone H4  
C G | Histone H2A type 1-B/E  
D H | Histone H2B type 1-J  
I | DNA (147-mer)  
J | DNA (147-mer)  
  
Non-standard residues in 5av9 #1  
---  
MN — manganese (II) ion  
  

> open /Users/gageoleighton/Downloads/output_volume.mrc

Opened output_volume.mrc as #2, grid size 256,256,256, pixel 0.91, shown at
level 0.0627, step 1, values float32  

> ui tool show "Hide Dust"

> surface dust #2 size 5.46

> surface dust #2 size 5.44

> surface dust #2 size 2

> surface dust #2 size 2.03

> surface dust #2 size 2.44

> surface dust #2 size 2.82

> surface dust #2 size 2.82

> surface dust #2 size 3.01

> surface dust #2 size 3.27

> surface dust #2 size 3.67

> ui tool show ISOLDE

/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/simtk/openmm/app/desmonddmsfile.py:411: SyntaxWarning: "is" with a
literal. Did you mean "=="?  
if implicitSolvent is 'AGBNP3':  
/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/simtk/openmm/app/desmonddmsfile.py:433: SyntaxWarning: "is" with a
literal. Did you mean "=="?  
if implicitSolvent is 'GVolSA':  
/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/simtk/openmm/app/desmonddmsfile.py:440: SyntaxWarning: "is" with a
literal. Did you mean "=="?  
if implicitSolvent is 'AGBNP':  

> set selectionWidth 4

5av9 title:  
human nucleosome core particle [more info...]  
  
Chain information for 5av9  
---  
Chain | Description  
1.2/A 1.2/E | Histone H3.1  
1.2/B 1.2/F | Histone H4  
1.2/C 1.2/G | Histone H2A type 1-B/E  
1.2/D 1.2/H | Histone H2B type 1-J  
1.2/I | DNA (147-mer)  
1.2/J | DNA (147-mer)  
  
Non-standard residues in 5av9 #1.2  
---  
MN — manganese (II) ion  
  
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  
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  
Opened output_volume.mrc as #1.1.1.1, grid size 256,256,256, pixel 0.91, shown
at step 1, values float32  

> close

> open 6pwe

Summary of feedback from opening 6pwe fetched from pdb  
---  
note | Fetching compressed mmCIF 6pwe from
http://files.rcsb.org/download/6pwe.cif  
  
6pwe title:  
Cryo-EM structure of nucleosome core particle [more info...]  
  
Chain information for 6pwe #1  
---  
Chain | Description  
A E | Histone H3  
B F | Histone H4  
C G | Histone H2A  
D H | Histone H2B  
I | DNA (147-mer)  
J | DNA (147-mer)  
  

> open /Users/gageoleighton/Downloads/output_volume.mrc

Opened output_volume.mrc as #2, grid size 256,256,256, pixel 0.91, shown at
level 0.0627, step 1, values float32  

> ui tool show "Hide Dust"

> surface dust #2 size 3.07

> ui tool show ISOLDE

> set selectionWidth 4

6pwe title:  
Cryo-EM structure of nucleosome core particle [more info...]  
  
Chain information for 6pwe  
---  
Chain | Description  
1.2/A 1.2/E | Histone H3  
1.2/B 1.2/F | Histone H4  
1.2/C 1.2/G | Histone H2A  
1.2/D 1.2/H | Histone H2B  
1.2/I | DNA (147-mer)  
1.2/J | DNA (147-mer)  
  
Done loading forcefield  
Opened output_volume.mrc as #1.1.1.1, grid size 256,256,256, pixel 0.91, shown
at step 1, values float32  

> isolde start

> set bgColor white

> addh

Summary of feedback from adding hydrogens to 6pwe #1.2  
---  
warnings | Not adding hydrogens to /I DA -73 P because it is missing heavy-
atom bond partners  
Not adding hydrogens to /J DA -73 P because it is missing heavy-atom bond
partners  
notes | Termini for 6pwe (#1.2) chain A determined from SEQRES records  
Termini for 6pwe (#1.2) chain B determined from SEQRES records  
Termini for 6pwe (#1.2) chain C determined from SEQRES records  
Termini for 6pwe (#1.2) chain D determined from SEQRES records  
Termini for 6pwe (#1.2) chain E determined from SEQRES records  
5 messages similar to the above omitted  
Chain-initial residues that are actual N termini: /I DA -73, /J DA -73  
Chain-initial residues that are not actual N termini: /A PRO 38, /B ASP 24, /C
LYS 14, /D ARG 28, /E PRO 38, /F ASP 24, /G LYS 14, /H ARG 28  
Chain-final residues that are actual C termini: /B GLY 102, /F GLY 102, /I DT
73, /J DT 73  
Chain-final residues that are not actual C termini: /A GLU 133, /C PRO 116, /D
SER 121, /E GLU 133, /G PRO 116, /H SER 121  
Missing OXT added to C-terminal residue /B GLY 102  
Missing OXT added to C-terminal residue /F GLY 102  
865 hydrogen bonds  
Adding 'H' to /B ASP 24  
Adding 'H' to /C LYS 14  
Adding 'H' to /D ARG 28  
Adding 'H' to /F ASP 24  
Adding 'H' to /G LYS 14  
1 messages similar to the above omitted  
/A GLU 133 is not terminus, removing H atom from 'C'  
/C PRO 116 is not terminus, removing H atom from 'C'  
/D SER 121 is not terminus, removing H atom from 'C'  
/E GLU 133 is not terminus, removing H atom from 'C'  
/G PRO 116 is not terminus, removing H atom from 'C'  
1 messages similar to the above omitted  
9499 hydrogens added  
  

> hide HC

> isolde restrain ligands #1

> select #1

21424 atoms, 22237 bonds, 314 pseudobonds, 1038 residues, 15 models selected  

> isolde sim start sel

Traceback (most recent call last):  
File
"/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/chimerax/core/triggerset.py", line 130, in invoke  
return self._func(self._name, data)  
File "/Users/gageoleighton/Library/Application Support/ChimeraX/1.2/site-
packages/chimerax/isolde/cmd/cmd.py", line 95, in _sim_start_cb  
isolde.start_sim()  
File "/Users/gageoleighton/Library/Application Support/ChimeraX/1.2/site-
packages/chimerax/isolde/isolde.py", line 2780, in start_sim  
sm.start_sim()  
File "/Users/gageoleighton/Library/Application Support/ChimeraX/1.2/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 674, in start_sim  
sh.start_sim()  
File "/Users/gageoleighton/Library/Application Support/ChimeraX/1.2/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1601, in start_sim  
self._prepare_sim()  
File "/Users/gageoleighton/Library/Application Support/ChimeraX/1.2/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1561, in
_prepare_sim  
s = self._simulation = app.Simulation(self.topology, self._system,  
File
"/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__  
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)  
File
"/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/simtk/openmm/openmm.py", line 2671, in __init__  
_openmm.Context_swiginit(self, _openmm.new_Context(*args))  
simtk.openmm.OpenMMException: Error creating array TabulatedFunction:
clCreateBuffer (-61)  
  
Error processing trigger "frame drawn":  
simtk.openmm.OpenMMException: Error creating array TabulatedFunction:
clCreateBuffer (-61)  
  
File
"/Applications/ChimeraX-1.2.5.app/Contents/Library/Frameworks/Python.framework/Versions/3.8/lib/python3.8/site-
packages/simtk/openmm/openmm.py", line 2671, in __init__  
_openmm.Context_swiginit(self, _openmm.new_Context(*args))  
  
See log for complete Python traceback.  
  




OpenGL version: 4.1 NVIDIA-14.0.32 355.11.11.10.10.143
OpenGL renderer: NVIDIA GeForce GT 640M OpenGL Engine
OpenGL vendor: NVIDIA CorporationHardware:

    Hardware Overview:

      Model Name: iMac
      Model Identifier: iMac13,1
      Processor Name: Quad-Core Intel Core i5
      Processor Speed: 2.7 GHz
      Number of Processors: 1
      Total Number of Cores: 4
      L2 Cache (per Core): 256 KB
      L3 Cache: 6 MB
      Memory: 8 GB
      Boot ROM Version: 421.0.0.0.0
      SMC Version (system): 2.9f8

Software:

    System Software Overview:

      System Version: macOS 10.15.7 (19H1217)
      Kernel Version: Darwin 19.6.0
      Time since boot: 2:08

Graphics/Displays:

    NVIDIA GeForce GT 640M:

      Chipset Model: NVIDIA GeForce GT 640M
      Type: GPU
      Bus: PCIe
      PCIe Lane Width: x16
      VRAM (Total): 512 MB
      Vendor: NVIDIA (0x10de)
      Device ID: 0x0fd8
      Revision ID: 0x00a2
      ROM Revision: 3707
      Metal: Supported, feature set macOS GPUFamily1 v4
      Displays:
        iMac:
          Display Type: LCD
          Resolution: 1920 x 1080 (1080p FHD - Full High Definition)
          UI Looks like: 1920 x 1080
          Framebuffer Depth: 24-Bit Color (ARGB8888)
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: No
          Connection Type: Internal
        ACER X233H:
          Resolution: 1920 x 1080 (1080p FHD - Full High Definition)
          UI Looks like: 1920 x 1080 @ 60 Hz
          Framebuffer Depth: 24-Bit Color (ARGB8888)
          Display Serial Number: LG1080204220
          Mirror: Off
          Online: Yes
          Rotation: Supported
          Adapter Type: Apple Mini DisplayPort To VGA Adapter
          Automatically Adjust Brightness: No
          Adapter Firmware Version: 1.03

Locale: (None, 'UTF-8')
PyQt5 5.15.2, Qt 5.15.2
Installed Packages:
    alabaster: 0.7.12
    appdirs: 1.4.4
    appnope: 0.1.2
    Babel: 2.9.1
    backcall: 0.2.0
    blockdiag: 2.0.1
    certifi: 2020.12.5
    cftime: 1.5.0
    chardet: 3.0.4
    ChimeraX-AddCharge: 1.0.1
    ChimeraX-AddH: 2.1.6
    ChimeraX-AlignmentAlgorithms: 2.0
    ChimeraX-AlignmentHdrs: 3.2
    ChimeraX-AlignmentMatrices: 2.0
    ChimeraX-Alignments: 2.1
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.0
    ChimeraX-Atomic: 1.13.2
    ChimeraX-AtomicLibrary: 3.1.3
    ChimeraX-AtomSearch: 2.0
    ChimeraX-AtomSearchLibrary: 1.0
    ChimeraX-AxesPlanes: 2.0
    ChimeraX-BasicActions: 1.1
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 1.1
    ChimeraX-BondRot: 2.0
    ChimeraX-BugReporter: 1.0
    ChimeraX-BuildStructure: 2.5.2
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.1
    ChimeraX-ButtonPanel: 1.0
    ChimeraX-CageBuilder: 1.0
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.1
    ChimeraX-ChemGroup: 2.0
    ChimeraX-Clashes: 2.1
    ChimeraX-Clipper: 0.16.1
    ChimeraX-ColorActions: 1.0
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.2.1
    ChimeraX-CommandLine: 1.1.4
    ChimeraX-ConnectStructure: 2.0
    ChimeraX-Contacts: 1.0
    ChimeraX-Core: 1.2.5
    ChimeraX-CoreFormats: 1.0
    ChimeraX-coulombic: 1.1.1
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0
    ChimeraX-DataFormats: 1.1
    ChimeraX-Dicom: 1.0
    ChimeraX-DistMonitor: 1.1.3
    ChimeraX-DistUI: 1.0
    ChimeraX-Dssp: 2.0
    ChimeraX-EMDB-SFF: 1.0
    ChimeraX-ExperimentalCommands: 1.0
    ChimeraX-FileHistory: 1.0
    ChimeraX-FunctionKey: 1.0
    ChimeraX-Geometry: 1.1
    ChimeraX-gltf: 1.0
    ChimeraX-Graphics: 1.0
    ChimeraX-Hbonds: 2.1
    ChimeraX-Help: 1.1
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.0
    ChimeraX-ImageFormats: 1.1
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ISOLDE: 1.2.2
    ChimeraX-Label: 1.0
    ChimeraX-ListInfo: 1.1.1
    ChimeraX-Log: 1.1.2
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.8.1
    ChimeraX-Map: 1.0.2
    ChimeraX-MapData: 2.0
    ChimeraX-MapEraser: 1.0
    ChimeraX-MapFilter: 2.0
    ChimeraX-MapFit: 2.0
    ChimeraX-MapSeries: 2.0
    ChimeraX-Markers: 1.0
    ChimeraX-Mask: 1.0
    ChimeraX-MatchMaker: 1.2.1
    ChimeraX-MDcrds: 2.2
    ChimeraX-MedicalToolbar: 1.0.1
    ChimeraX-Meeting: 1.0
    ChimeraX-MLP: 1.1
    ChimeraX-mmCIF: 2.3
    ChimeraX-MMTF: 2.1
    ChimeraX-Modeller: 1.0.1
    ChimeraX-ModelPanel: 1.0.1
    ChimeraX-ModelSeries: 1.0
    ChimeraX-Mol2: 2.0
    ChimeraX-Morph: 1.0
    ChimeraX-MouseModes: 1.1
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nucleotides: 2.0.1
    ChimeraX-OpenCommand: 1.5
    ChimeraX-PDB: 2.4.1
    ChimeraX-PDBBio: 1.0
    ChimeraX-PDBLibrary: 1.0.1
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.0.1
    ChimeraX-PubChem: 2.0.1
    ChimeraX-ReadPbonds: 1.0
    ChimeraX-Registration: 1.1
    ChimeraX-RemoteControl: 1.0
    ChimeraX-ResidueFit: 1.0
    ChimeraX-RestServer: 1.1
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 2.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.4
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0
    ChimeraX-SeqView: 2.3
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0
    ChimeraX-Shortcuts: 1.0
    ChimeraX-ShowAttr: 1.0
    ChimeraX-ShowSequences: 1.0
    ChimeraX-SideView: 1.0
    ChimeraX-Smiles: 2.0.1
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.3.1
    ChimeraX-STL: 1.0
    ChimeraX-Storm: 1.0
    ChimeraX-Struts: 1.0
    ChimeraX-Surface: 1.0
    ChimeraX-SwapAA: 2.0
    ChimeraX-SwapRes: 2.1
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.0.1
    ChimeraX-ToolshedUtils: 1.2
    ChimeraX-Tug: 1.0
    ChimeraX-UI: 1.7.6
    ChimeraX-uniprot: 2.1
    ChimeraX-UnitCell: 1.0
    ChimeraX-ViewDockX: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0
    ChimeraX-WebServices: 1.0
    ChimeraX-Zone: 1.0
    colorama: 0.4.3
    comtypes: 1.1.7
    cxservices: 1.0
    cycler: 0.10.0
    Cython: 0.29.21
    decorator: 5.0.9
    distlib: 0.3.1
    docutils: 0.16
    filelock: 3.0.12
    funcparserlib: 0.3.6
    grako: 3.16.5
    h5py: 2.10.0
    html2text: 2020.1.16
    idna: 2.10
    ihm: 0.17
    imagecodecs: 2020.5.30
    imagesize: 1.2.0
    ipykernel: 5.3.4
    ipython: 7.18.1
    ipython-genutils: 0.2.0
    jedi: 0.17.2
    Jinja2: 2.11.2
    jupyter-client: 6.1.7
    jupyter-core: 4.7.1
    kiwisolver: 1.3.1
    line-profiler: 2.1.2
    lxml: 4.6.2
    lz4: 3.1.0
    MarkupSafe: 2.0.1
    matplotlib: 3.3.2
    matplotlib-inline: 0.1.2
    msgpack: 1.0.0
    netCDF4: 1.5.4
    networkx: 2.5
    numexpr: 2.7.3
    numpy: 1.19.2
    numpydoc: 1.1.0
    openvr: 1.14.1501
    packaging: 20.9
    ParmEd: 3.2.0
    parso: 0.7.1
    pexpect: 4.8.0
    pickleshare: 0.7.5
    Pillow: 7.2.0
    pip: 21.0.1
    pkginfo: 1.5.0.1
    prompt-toolkit: 3.0.18
    psutil: 5.7.2
    ptyprocess: 0.7.0
    pycollada: 0.7.1
    pydicom: 2.0.0
    Pygments: 2.7.1
    PyOpenGL: 3.1.5
    PyOpenGL-accelerate: 3.1.5
    pyparsing: 2.4.7
    PyQt5-commercial: 5.15.2
    PyQt5-sip: 12.8.1
    PyQtWebEngine-commercial: 5.15.2
    python-dateutil: 2.8.1
    pytz: 2021.1
    pyzmq: 22.0.3
    qtconsole: 4.7.7
    QtPy: 1.9.0
    RandomWords: 0.3.0
    requests: 2.24.0
    scipy: 1.5.2
    setuptools: 50.3.2
    sfftk-rw: 0.6.7.dev1
    six: 1.15.0
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Change History (4)

comment:1 by Tristan Croll, 4 years ago

Platform: all
Project: ChimeraX
Resolution: duplicate
Status: newclosed

Ancient hardware; tried to create an OpenCL buffer bigger than the GPU could handle.

comment:2 by Tristan Croll, 4 years ago

Component: UnassignedThird Party
Resolution: duplicate
Status: closedreopened
Summary: ChimeraX bug report submissionOpenMM: simulation too big for old GPU

comment:3 by Tristan Croll, 4 years ago

Owner: set to Tristan Croll
Status: reopenedassigned

comment:4 by Tristan Croll, 4 years ago

Resolution: duplicate
Status: assignedclosed
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