Opened 12 months ago

Last modified 12 months ago

#16244 assigned defect

ISOLDE: crash using HIP simulation

Reported by: benjamin.seager@… Owned by: Tristan Croll
Priority: normal Milestone:
Component: Third Party Version:
Keywords: Cc: Tom Goddard
Blocked By: Blocking:
Notify when closed: Platform: all
Project: ChimeraX

Description

The following bug report has been submitted:
Platform:        macOS-14.7-arm64-arm-64bit
ChimeraX Version: 1.8 (2024-06-10 23:15:52 UTC)
Description
Last time you used ChimeraX it crashed.
Please describe steps that led to the crash here.
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{
  "uptime" : 190000,
  "procRole" : "Foreground",
  "version" : 2,
  "userID" : 15886,
  "deployVersion" : 210,
  "modelCode" : "Mac14,9",
  "coalitionID" : 947,
  "osVersion" : {
    "train" : "macOS 14.7",
    "build" : "23H124",
    "releaseType" : "User"
  },
  "captureTime" : "2024-11-04 10:54:17.6688 +0000",
  "codeSigningMonitor" : 1,
  "incident" : "45B1FE6B-9114-48C7-931A-E9C1098A42F9",
  "pid" : 76625,
  "translated" : false,
  "cpuType" : "ARM-64",
  "roots_installed" : 0,
  "bug_type" : "309",
  "procLaunch" : "2024-11-04 10:49:37.4172 +0000",
  "procStartAbsTime" : 4682525471764,
  "procExitAbsTime" : 4689250942090,
  "procName" : "ChimeraX",
  "procPath" : "\/Applications\/ChimeraX-1.8.app\/Contents\/MacOS\/ChimeraX",
  "bundleInfo" : {"CFBundleShortVersionString":"1.8.0","CFBundleVersion":"1.8.0.0","CFBundleIdentifier":"edu.ucsf.cgl.ChimeraX"},
  "storeInfo" : {"deviceIdentifierForVendor":"ACAB59B9-9FB2-510A-B5A7-F2A51ECE6D4F","thirdParty":true},
  "parentProc" : "launchd",
  "parentPid" : 1,
  "coalitionName" : "edu.ucsf.cgl.ChimeraX",
  "crashReporterKey" : "A7354E14-8E38-C324-D871-8BA546F99F83",
  "codeSigningID" : "edu.ucsf.cgl.ChimeraX",
  "codeSigningTeamID" : "LWV8X224YF",
  "codeSigningFlags" : 570491649,
  "codeSigningValidationCategory" : 6,
  "codeSigningTrustLevel" : 4294967295,
  "instructionByteStream" : {"beforePC":"CX1gsygBf7L0V7+p1AAA8JTCKJEVJjTwtYIIkbQGAPmoHgD59FfBqA==","atPC":"IAAg1MADX9YIfECT9Fe\/qdQAAPCUwiiRFSY08LWCCJG0BgD5qB4A+Q=="},
  "wakeTime" : 1362,
  "sleepWakeUUID" : "CFB49C85-4F18-4871-AF20-C7375FC11936",
  "sip" : "enabled",
  "exception" : {"codes":"0x0000000000000001, 0x0000000189012cd4","rawCodes":[1,6593522900],"type":"EXC_BREAKPOINT","signal":"SIGTRAP"},
  "termination" : {"flags":0,"code":5,"namespace":"SIGNAL","indicator":"Trace\/BPT trap: 5","byProc":"exc handler","byPid":76625},
  "os_fault" : {"process":"ChimeraX"},
  "asi" : {"libdispatch.dylib":["BUG IN LIBDISPATCH: Unexpected error from kevent","Abort Cause 171799085058"]},
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  "vmSummary" : "ReadOnly portion of Libraries: Total=1.5G resident=0K(0%) swapped_out_or_unallocated=1.5G(100%)\nWritable regions: Total=5.4G written=0K(0%) resident=0K(0%) swapped_out=0K(0%) unallocated=5.4G(100%)\n\n                                VIRTUAL   REGION \nREGION TYPE                        SIZE    COUNT (non-coalesced) \n===========                     =======  ======= \nAccelerate framework               128K        1 \nActivity Tracing                   256K        1 \nCG image                           416K       19 \nColorSync                          592K       31 \nCoreAnimation                     1776K      106 \nCoreGraphics                        64K        4 \nCoreUI image data                 5264K       37 \nFoundation                          16K        1 \nKernel Alloc Once                   32K        1 \nMALLOC                             4.1G      133 \nMALLOC guard page                  192K       12 \nMach message                        96K        4 \nOpenCL                            4000K       66 \nOpenCL (reserved)                  320K        8         reserved VM address space (unallocated)\nOpenGL GLSL                        384K        4 \nSTACK GUARD                       57.2M       79 \nStack                            191.6M       79 \nVM_ALLOCATE                      458.4M      388 \nVM_ALLOCATE (reserved)           640.0M        2         reserved VM address space (unallocated)\n__AUTH                            1865K      375 \n__AUTH_CONST                      29.6M      587 \n__CTF                               824        1 \n__DATA                            24.5M      843 \n__DATA_CONST                      41.8M      845 \n__DATA_DIRTY                      1873K      223 \n__FONT_DATA                        2352        1 \n__GLSLBUILTINS                    5174K        1 \n__LINKEDIT                       568.5M      254 \n__OBJC_RO                         71.9M        1 \n__OBJC_RW                         2200K        1 \n__TEXT                           955.7M      863 \ndyld private memory                592K        7 \nmapped file                      236.8M       72 \nshared memory                     3296K       28 \n===========                     =======  ======= \nTOTAL                              7.4G     5078 \nTOTAL, minus reserved VM space     6.7G     5078 \n",
  "legacyInfo" : {
  "threadTriggered" : {

  }
},
  "logWritingSignature" : "5436c325da3ba24c26e0c7831a5f95f6d0e55ccb",
  "trialInfo" : {
  "rollouts" : [
    {
      "rolloutId" : "654439cdafbf5b61207873a9",
      "factorPackIds" : {

      },
      "deploymentId" : 240000004
    },
    {
      "rolloutId" : "60356660bbe37970735c5624",
      "factorPackIds" : {

      },
      "deploymentId" : 240000027
    }
  ],
  "experiments" : [
    {
      "treatmentId" : "45f4e2a5-551b-4bc2-a2dc-19c244dda8f8",
      "experimentId" : "6643969b3099cf28e049862f",
      "deploymentId" : 400000007
    }
  ]
}
}
===== Log before crash start =====
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
UCSF ChimeraX version: 1.8 (2024-06-10)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open
> /Users/gek24baz/Documents/SlNRC3_phenix/SlNRC3_hexamer_J61_flipped_311024.mrc
> format mrc

Opened SlNRC3_hexamer_J61_flipped_311024.mrc as #1, grid size 500,500,500,
pixel 0.828, shown at level 0.0259, step 2, values float32  

> open
> /Users/gek24baz/Documents/SlNRC3_phenix/ApplyNCS_66/SlNRC3_apply_ncs_66.cif

Summary of feedback from opening
/Users/gek24baz/Documents/SlNRC3_phenix/ApplyNCS_66/SlNRC3_apply_ncs_66.cif  
---  
warnings | Skipping chem_comp category: Missing column 'type' on line 38  
Missing entity information. Treating each chain as a separate entity.  
Missing or incomplete sequence information. Inferred polymer connectivity.  
Skipping chem_comp category: Missing column 'type' on line 42298  
  
Chain information for SlNRC3_apply_ncs_66.cif #2  
---  
Chain | Description  
A C E G I K | No description available  
  

> isolde start

> set selectionWidth 4

Done loading forcefield  

> isolde set simFidelityMode Medium/Medium

ISOLDE: setting sim fidelity mode to Medium/Medium  
nonbonded_cutoff_distance = 0.900000  
use_gbsa = True  
gbsa_cutoff = 1.100000  
ISOLDE: Checking and correcting nomenclature for (pseudo)symmetric side
chains...  
ISOLDE: Corrected atom nomenclature of 306 residues in model #2 to IUPAC-IUB
standards.  
Chain information for SlNRC3_apply_ncs_66.cif  
---  
Chain | Description  
2.2/A 2.2/C 2.2/E 2.2/G 2.2/I 2.2/K | No description available  
  

> clipper associate #1 toModel #2

Opened SlNRC3_hexamer_J61_flipped_311024.mrc as #2.1.1.1, grid size
500,500,500, pixel 0.828, shown at step 1, values float32  

> set bgColor white

> set bgColor #ffffff00

> select clear

> isolde sim start /I:102

Sim termination reason: None  
ISOLDE: stopped sim  

> addh #2.2

Summary of feedback from adding hydrogens to SlNRC3_apply_ncs_66.cif #2.2  
---  
notes | No usable SEQRES records for SlNRC3_apply_ncs_66.cif (#2.2) chain A; guessing termini instead  
No usable SEQRES records for SlNRC3_apply_ncs_66.cif (#2.2) chain C; guessing
termini instead  
No usable SEQRES records for SlNRC3_apply_ncs_66.cif (#2.2) chain E; guessing
termini instead  
No usable SEQRES records for SlNRC3_apply_ncs_66.cif (#2.2) chain G; guessing
termini instead  
No usable SEQRES records for SlNRC3_apply_ncs_66.cif (#2.2) chain I; guessing
termini instead  
1 messages similar to the above omitted  
Chain-initial residues that are actual N termini: /A ASP 19, /C ASP 19, /E ASP
19, /G ASP 19, /I ASP 19, /K ASP 19  
Chain-initial residues that are not actual N termini: /A GLU 143, /C GLU 143,
/E GLU 143, /G GLU 143, /I GLU 143, /K GLU 143  
Chain-final residues that are actual C termini: /A LEU 891, /C LEU 891, /E LEU
891, /G LEU 891, /I LEU 891, /K LEU 891  
Chain-final residues that are not actual C termini: /A ASN 137, /C ASN 137, /E
ASN 137, /G ASN 137, /I ASN 137, /K ASN 137  
4308 hydrogen bonds  
Adding 'H' to /A GLU 143  
Adding 'H' to /C GLU 143  
Adding 'H' to /E GLU 143  
Adding 'H' to /G GLU 143  
Adding 'H' to /I GLU 143  
1 messages similar to the above omitted  
42474 hydrogens added  
  
Loading residue template for ATP from internal database  

> isolde sim start /I:99-105

ISOLDE: started sim  
/Applications/ChimeraX-1.8.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/geometry/bounds.py:64: RuntimeWarning: overflow encountered
in multiply  
r = 0.5*sqrt((size*size).sum())  


===== Log before crash end =====

Log:
Startup Messages  
---  
note | available bundle cache has not been initialized yet  
  
UCSF ChimeraX version: 1.8 (2024-06-10)  
© 2016-2024 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  




OpenGL version: 4.1 Metal - 88.1
OpenGL renderer: Apple M2 Pro
OpenGL vendor: Apple

Python: 3.11.4
Locale: UTF-8
Qt version: PyQt6 6.6.1, Qt 6.6.1
Qt runtime version: 6.6.3
Qt platform: cocoa
Hardware:

    Hardware Overview:

      Model Name: MacBook Pro
      Model Identifier: Mac14,9
      Model Number: MPHF3B/A
      Chip: Apple M2 Pro
      Total Number of Cores: 12 (8 performance and 4 efficiency)
      Memory: 16 GB
      System Firmware Version: 11881.1.1
      OS Loader Version: 10151.140.19.700.2

Software:

    System Software Overview:

      System Version: macOS 14.7 (23H124)
      Kernel Version: Darwin 23.6.0
      Time since boot: 8 days, 18 hours, 51 minutes

Graphics/Displays:

    Apple M2 Pro:

      Chipset Model: Apple M2 Pro
      Type: GPU
      Bus: Built-In
      Total Number of Cores: 19
      Vendor: Apple (0x106b)
      Metal Support: Metal 3
      Displays:
        Color LCD:
          Display Type: Built-in Liquid Retina XDR Display
          Resolution: 3024 x 1964 Retina
          Main Display: Yes
          Mirror: Off
          Online: Yes
          Automatically Adjust Brightness: Yes
          Connection Type: Internal
        PL2474H:
          Resolution: 1080 x 1920
          UI Looks like: 1080 x 1920 @ 75.00Hz
          Mirror: Off
          Online: Yes
          Rotation: 270


Installed Packages:
    alabaster: 0.7.16
    appdirs: 1.4.4
    appnope: 0.1.4
    asttokens: 2.4.1
    Babel: 2.15.0
    beautifulsoup4: 4.12.3
    blockdiag: 3.0.0
    blosc2: 2.0.0
    build: 1.2.1
    certifi: 2023.11.17
    cftime: 1.6.4
    charset-normalizer: 3.3.2
    ChimeraX-AddCharge: 1.5.17
    ChimeraX-AddH: 2.2.6
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.5
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.12.7
    ChimeraX-AlphaFold: 1.0
    ChimeraX-AltlocExplorer: 1.1.1
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.57.1
    ChimeraX-AtomicLibrary: 14.0.6
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.2
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 2.4.6
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.1
    ChimeraX-BuildStructure: 2.12.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.2.7
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.4
    ChimeraX-ChemGroup: 2.0.1
    ChimeraX-Clashes: 2.2.4
    ChimeraX-Clipper: 0.23.1
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.6
    ChimeraX-CommandLine: 1.2.5
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.8
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.3
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.3
    ChimeraX-Dicom: 1.2.4
    ChimeraX-DiffPlot: 1.0
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.3
    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: 1.2.2
    ChimeraX-HKCage: 1.3
    ChimeraX-IHM: 1.1
    ChimeraX-ImageFormats: 1.2
    ChimeraX-IMOD: 1.0
    ChimeraX-IO: 1.0.1
    ChimeraX-ISOLDE: 1.8
    ChimeraX-ItemsInspection: 1.0.1
    ChimeraX-IUPAC: 1.0
    ChimeraX-Label: 1.1.10
    ChimeraX-ListInfo: 1.2.2
    ChimeraX-Log: 1.1.6
    ChimeraX-LookingGlass: 1.1
    ChimeraX-Maestro: 1.9.1
    ChimeraX-Map: 1.2
    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: 2.1.3
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.7.1
    ChimeraX-MedicalToolbar: 1.0.3
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.14.1
    ChimeraX-MMTF: 2.2
    ChimeraX-Modeller: 1.5.17
    ChimeraX-ModelPanel: 1.5
    ChimeraX-ModelSeries: 1.0.1
    ChimeraX-Mol2: 2.0.3
    ChimeraX-Mole: 1.0
    ChimeraX-Morph: 1.0.2
    ChimeraX-MouseModes: 1.2
    ChimeraX-Movie: 1.0
    ChimeraX-Neuron: 1.0
    ChimeraX-Nifti: 1.2
    ChimeraX-NMRSTAR: 1.0.2
    ChimeraX-NRRD: 1.2
    ChimeraX-Nucleotides: 2.0.3
    ChimeraX-OpenCommand: 1.13.5
    ChimeraX-PDB: 2.7.5
    ChimeraX-PDBBio: 1.0.1
    ChimeraX-PDBLibrary: 1.0.4
    ChimeraX-PDBMatrices: 1.0
    ChimeraX-PickBlobs: 1.0.1
    ChimeraX-Positions: 1.0
    ChimeraX-PresetMgr: 1.1.1
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.4.1
    ChimeraX-RenumberResidues: 1.1
    ChimeraX-ResidueFit: 1.0.1
    ChimeraX-RestServer: 1.2
    ChimeraX-RNALayout: 1.0
    ChimeraX-RotamerLibMgr: 4.0
    ChimeraX-RotamerLibsDunbrack: 2.0
    ChimeraX-RotamerLibsDynameomics: 2.0
    ChimeraX-RotamerLibsRichardson: 2.0
    ChimeraX-SaveCommand: 1.5.1
    ChimeraX-SchemeMgr: 1.0
    ChimeraX-SDF: 2.0.2
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.0.15
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.11.2
    ChimeraX-Shape: 1.0.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.1.1
    ChimeraX-ShowSequences: 1.0.3
    ChimeraX-SideView: 1.0.1
    ChimeraX-Smiles: 2.1.2
    ChimeraX-SmoothLines: 1.0
    ChimeraX-SpaceNavigator: 1.0
    ChimeraX-StdCommands: 1.16.5
    ChimeraX-STL: 1.0.1
    ChimeraX-Storm: 1.0
    ChimeraX-StructMeasure: 1.2.1
    ChimeraX-Struts: 1.0.1
    ChimeraX-Surface: 1.0.1
    ChimeraX-SwapAA: 2.0.1
    ChimeraX-SwapRes: 2.5
    ChimeraX-TapeMeasure: 1.0
    ChimeraX-TaskManager: 1.0
    ChimeraX-Test: 1.0
    ChimeraX-Toolbar: 1.1.2
    ChimeraX-ToolshedUtils: 1.2.4
    ChimeraX-Topography: 1.0
    ChimeraX-ToQuest: 1.0
    ChimeraX-Tug: 1.0.1
    ChimeraX-UI: 1.39.1
    ChimeraX-uniprot: 2.3
    ChimeraX-UnitCell: 1.0.1
    ChimeraX-ViewDockX: 1.4.3
    ChimeraX-VIPERdb: 1.0
    ChimeraX-Vive: 1.1
    ChimeraX-VolumeMenu: 1.0.1
    ChimeraX-vrml: 1.0
    ChimeraX-VTK: 1.0
    ChimeraX-WavefrontOBJ: 1.0
    ChimeraX-WebCam: 1.0.2
    ChimeraX-WebServices: 1.1.4
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    contourpy: 1.2.1
    cxservices: 1.2.2
    cycler: 0.12.1
    Cython: 3.0.10
    debugpy: 1.8.1
    decorator: 5.1.1
    docutils: 0.20.1
    executing: 2.0.1
    filelock: 3.13.4
    fonttools: 4.53.0
    funcparserlib: 2.0.0a0
    glfw: 2.7.0
    grako: 3.16.5
    h5py: 3.11.0
    html2text: 2024.2.26
    idna: 3.7
    ihm: 1.0
    imagecodecs: 2024.1.1
    imagesize: 1.4.1
    ipykernel: 6.29.2
    ipython: 8.21.0
    ipywidgets: 8.1.3
    jedi: 0.19.1
    jinja2: 3.1.4
    jupyter-client: 8.6.0
    jupyter-core: 5.7.2
    jupyterlab-widgets: 3.0.11
    kiwisolver: 1.4.5
    line-profiler: 4.1.2
    lxml: 5.2.1
    lz4: 4.3.3
    MarkupSafe: 2.1.5
    matplotlib: 3.8.4
    matplotlib-inline: 0.1.7
    msgpack: 1.0.8
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.10.0
    numpy: 1.26.4
    openvr: 1.26.701
    packaging: 23.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pexpect: 4.9.0
    pillow: 10.3.0
    pip: 24.0
    pkginfo: 1.10.0
    platformdirs: 4.2.2
    prompt-toolkit: 3.0.47
    psutil: 5.9.8
    ptyprocess: 0.7.0
    pure-eval: 0.2.2
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    pygments: 2.17.2
    pynmrstar: 3.3.4
    pynrrd: 1.0.0
    PyOpenGL: 3.1.7
    PyOpenGL-accelerate: 3.1.7
    pyopenxr: 1.0.3401
    pyparsing: 3.1.2
    pyproject-hooks: 1.1.0
    PyQt6-commercial: 6.6.1
    PyQt6-Qt6: 6.6.3
    PyQt6-sip: 13.6.0
    PyQt6-WebEngine-commercial: 6.6.0
    PyQt6-WebEngine-Qt6: 6.6.3
    python-dateutil: 2.9.0.post0
    pytz: 2024.1
    pyzmq: 26.0.3
    qtconsole: 5.5.1
    QtPy: 2.4.1
    RandomWords: 0.4.0
    requests: 2.31.0
    scipy: 1.13.0
    setuptools: 69.5.1
    setuptools-scm: 8.0.4
    sfftk-rw: 0.8.1
    six: 1.16.0
    snowballstemmer: 2.2.0
    sortedcontainers: 2.4.0
    soupsieve: 2.5
    sphinx: 7.2.6
    sphinx-autodoc-typehints: 2.0.1
    sphinxcontrib-applehelp: 1.0.8
    sphinxcontrib-blockdiag: 3.0.0
    sphinxcontrib-devhelp: 1.0.6
    sphinxcontrib-htmlhelp: 2.0.5
    sphinxcontrib-jsmath: 1.0.1
    sphinxcontrib-qthelp: 1.0.7
    sphinxcontrib-serializinghtml: 1.1.10
    stack-data: 0.6.3
    superqt: 0.6.3
    tables: 3.8.0
    tcia-utils: 1.5.1
    tifffile: 2024.1.30
    tinyarray: 1.2.4
    tornado: 6.4.1
    traitlets: 5.14.2
    typing-extensions: 4.12.2
    tzdata: 2024.1
    urllib3: 2.2.1
    wcwidth: 0.2.13
    webcolors: 1.13
    wheel: 0.43.0
    wheel-filename: 1.4.1
    widgetsnbextension: 4.0.11

Change History (9)

comment:1 by Eric Pettersen, 12 months ago

Cc: Tristan Croll chimera-programmers added
Component: UnassignedWindow Toolkit
Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionCrash in QOpenGLContext::swapBuffers

comment:2 by Eric Pettersen, 12 months ago

Status: acceptedfeedback

Hi Ben,

Thanks for reporting this problem. Do you remember if you were actively doing something in ChimeraX when it crashed, or did you simply start an ISOLDE simulation and it crashed in the simulation without you doing anything else?

--Eric

Eric Pettersen
UCSF Computer Graphics Lab

comment:3 by Benjamin.Seager@…, 12 months ago

Hi Eric,

I had this problem several times and basically ISOLDE initializes fine, the model is fine (in fact had already been through ISOLDE on another computer) and it starts the first few steps of the simulation then crashes. I have just now managed to overcome the issue by using the advanced experience level options and changing computational platform from HIP to CPU. I initially thought this may be a GPU error (given the integrated M2 chip) and this seems to be supported by changing the computational platform option.

Thanks for reaching out!

Cheers,
Ben

From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Date: Monday, 4 November 2024 at 19:11
To: pett@cgl.ucsf.edu <pett@cgl.ucsf.edu>, Benjamin Seager (TSL) <Benjamin.Seager@tsl.ac.uk>
Cc: chimera-programmers@cgl.ucsf.edu <chimera-programmers@cgl.ucsf.edu>, tcroll@altoslabs.com <tcroll@altoslabs.com>
Subject: Re: [ChimeraX] #16244: Crash in QOpenGLContext::swapBuffers
[You don't often get email from chimerax-bugs-admin@cgl.ucsf.edu. Learn why this is important at https://aka.ms/LearnAboutSenderIdentification ]

#16244: Crash in QOpenGLContext::swapBuffers
----------------------------------------+----------------------
          Reporter:  benjamin.seager@…  |      Owner:  pett
              Type:  defect             |     Status:  feedback
          Priority:  normal             |  Milestone:
         Component:  Window Toolkit     |    Version:
        Resolution:                     |   Keywords:
        Blocked By:                     |   Blocking:
Notify when closed:                     |   Platform:  all
           Project:  ChimeraX           |
----------------------------------------+----------------------
Changes (by pett):

 * status:  accepted => feedback

Comment:

 Hi Ben,
         Thanks for reporting this problem.  Do you remember if you were
 actively doing something in ChimeraX when it crashed, or did you simply
 start an ISOLDE simulation and it crashed in the simulation without you
 doing anything else?

 --Eric

         Eric Pettersen
         UCSF Computer Graphics Lab
--
Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/16244#comment:2>
ChimeraX <https://www.rbvi.ucsf.edu/chimerax/>
ChimeraX Issue Tracker

comment:4 by Eric Pettersen, 12 months ago

Cc: chimera-programmers removed
Component: Window ToolkitThird Party
Status: feedbackaccepted
Summary: Crash in QOpenGLContext::swapBuffersISOLDE: crash using HIP simulation

comment:5 by Eric Pettersen, 12 months ago

Cc: Tristan Croll removed
Owner: changed from Eric Pettersen to Tristan Croll
Status: acceptedassigned

comment:6 by Tristan Croll, 12 months ago

Hmm... so as it happens, it turns out the OpenMM team are just discussing dropping the HIP platform because in the end it doesn't seem to provide any practical benefit over OpenCL (see https://github.com/openmm/openmm/issues/2489). Could you try running on the OpenCL platform and see if that helps?

In terms of what happened, the last warning before the clash suggests that the simulation exploded (i.e. some atoms were kicked out at super-high speed)... not sure why that should cause the graphics crash - this scenario *used* to lead to OpenMM trying to reserve a ridiculous amount of memory, but that was fixed years ago:

/Applications/ChimeraX-1.8.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
packages/chimerax/geometry/bounds.py:64: RuntimeWarning: overflow encountered
in multiply  
r = 0.5*sqrt((size*size).sum())  

That's a really rare occurrence these days, since I've put various safeguards in place... ISOLDE does an automatic check for overly fast-moving atoms every 10 time steps (i.e. 5 times per GUI coordinate update under standard settings), triggering an energy minimisation and velocity reinitialisation when it detects trouble. In addition, the use of soft-core nonbonded potentials takes out the worst source of ultra-high forces. So I'm curious... is there any chance you could share the offending model so I can take a quick look?

comment:7 by Benjamin.Seager@…, 12 months ago

Hi Tristan,

Thanks very much for the response. I have just tried the OpenCL setting and it seems to run fine. Thanks for the suggestion and happy to have this running on my current machine now.

Actually, for the issue I had previously I tried several models and maps and the problem was persistent, so seems to be model agnostic?(as I initially looked at the OpenMM documentation and saw the comments about clashes and the simulation exploding being one reason for this error). In any case, if you think it would help you, I am happy to send you the model.

Cheers,
Ben

p.s. Thanks for making a great program, ISOLDE has really improved my experience building models (and certainly improved my models themselves!)

From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu>
Date: Wednesday, 6 November 2024 at 12:04
To: tcroll@altoslabs.com <tcroll@altoslabs.com>, Benjamin Seager (TSL) <Benjamin.Seager@tsl.ac.uk>
Subject: Re: [ChimeraX] #16244: ISOLDE: crash using HIP simulation
#16244: ISOLDE: crash using HIP simulation
----------------------------------------+---------------------------
          Reporter:  benjamin.seager@…  |      Owner:  Tristan Croll
              Type:  defect             |     Status:  assigned
          Priority:  normal             |  Milestone:
         Component:  Third Party        |    Version:
        Resolution:                     |   Keywords:
        Blocked By:                     |   Blocking:
Notify when closed:                     |   Platform:  all
           Project:  ChimeraX           |
----------------------------------------+---------------------------
Comment (by Tristan Croll):

 Hmm... so as it happens, it turns out the OpenMM team are just discussing
 dropping the HIP platform because in the end it doesn't seem to provide
 any practical benefit over OpenCL (see
 https://github.com/openmm/openmm/issues/2489). Could you try running on
 the OpenCL platform and see if that helps?

 In terms of what happened, the last warning before the clash suggests that
 the simulation exploded (i.e. some atoms were kicked out at super-high
 speed)... not sure why that should cause the graphics crash - this
 scenario *used* to lead to OpenMM trying to reserve a ridiculous amount of
 memory, but that was fixed years ago:

 {{{
 /Applications/ChimeraX-1.8.app/Contents/Library/Frameworks/Python.framework/Versions/3.11/lib/python3.11/site-
 packages/chimerax/geometry/bounds.py:64: RuntimeWarning: overflow
 encountered
 in multiply
 r = 0.5*sqrt((size*size).sum())
 }}}

 That's a really rare occurrence these days, since I've put various
 safeguards in place... ISOLDE does an automatic check for overly fast-
 moving atoms every 10 time steps (i.e. 5 times per GUI coordinate update
 under standard settings), triggering an energy minimisation and velocity
 reinitialisation when it detects trouble. In addition, the use of soft-
 core nonbonded potentials takes out the worst source of ultra-high forces.
 So I'm curious... is there any chance you could share the offending model
 so I can take a quick look?
--
Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/16244#comment:6>
ChimeraX <https://www.rbvi.ucsf.edu/chimerax/>
ChimeraX Issue Tracker

comment:8 by Tristan Croll, 12 months ago

There's a possibility that this might be caused by a hardware problem in your specific Mac. Googling the phrase "Unexpected error from kevent" in quotes returns exactly four hits, only two of which are really relevant: one not-very-helpful thread on discussion.apple.com (https://discussions.apple.com/thread/253295796?sortBy=rank), and Apple's source code to event_kevent.c (https://github.com/swiftlang/swift-corelibs-libdispatch/blob/main/src/event/event_kevent.c). Suggests that something _really_ unusual happened - triggering a kernel panic via a cause that the Apple devs haven't accounted for.

comment:9 by Tom Goddard, 12 months ago

Cc: Tom Goddard added
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