Opened 5 months ago
Closed 5 months ago
#17865 closed defect (limitation)
Large number of structures → memory exhaustion
Reported by: | Owned by: | Eric Pettersen | |
---|---|---|---|
Priority: | normal | Milestone: | |
Component: | Platform | Version: | |
Keywords: | Cc: | Tom Goddard | |
Blocked By: | Blocking: | ||
Notify when closed: | Platform: | all | |
Project: | ChimeraX |
Description
The following bug report has been submitted: Platform: Windows-10-10.0.26100 ChimeraX Version: 1.10.dev202504240337 (2025-04-24 03:37:50 UTC) Description Last time you used ChimeraX it crashed. Please describe steps that led to the crash here. ChimeraX crashed when trying to open a very large file with one model containing 1000 submodels. This file (size 5 GB) was created by saving a ChimeraX session with 1000 frames (size of the CXS file 800 MB) as a pdb file. It appears that the file was successfully opened since in the log there are all submodels listed. Windows fatal exception: access violation Current thread 0x00000f2c (most recent call first): Windows fatal exception: access violation ===== Log before crash start ===== UCSF ChimeraX version: 1.10.dev202504240337 (2025-04-24) © 2016-2025 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > cd F:\Simulations_F\ProtLig_F\7tdg_WT_15 Current working directory is: F:\Simulations_F\ProtLig_F\7tdg_WT_15 > open F:/Simulations_F/ProtLig_F/7tdg_WT_15/7tdg_WT15_ProtLig.pdb Chain information for 7tdg_WT15_ProtLig.pdb --- 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 1.21/A 1.22/A 1.23/A 1.24/A 1.25/A 1.26/A 1.27/A 1.28/A 1.29/A 1.30/A 1.31/A 1.32/A 1.33/A 1.34/A 1.35/A 1.36/A 1.37/A 1.38/A 1.39/A 1.40/A 1.41/A 1.42/A 1.43/A 1.44/A 1.45/A 1.46/A 1.47/A 1.48/A 1.49/A 1.50/A 1.51/A 1.52/A 1.53/A 1.54/A 1.55/A 1.56/A 1.57/A 1.58/A 1.59/A 1.60/A 1.61/A 1.62/A 1.63/A 1.64/A 1.65/A 1.66/A 1.67/A 1.68/A 1.69/A 1.70/A 1.71/A 1.72/A 1.73/A 1.74/A 1.75/A 1.76/A 1.77/A 1.78/A 1.79/A 1.80/A 1.81/A 1.82/A 1.83/A 1.84/A 1.85/A 1.86/A 1.87/A 1.88/A 1.89/A 1.90/A 1.91/A 1.92/A 1.93/A 1.94/A 1.95/A 1.96/A 1.97/A 1.98/A 1.99/A 1.100/A 1.101/A 1.102/A 1.103/A 1.104/A 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1.894/D 1.895/D 1.896/D 1.897/D 1.898/D 1.899/D 1.900/D 1.901/D 1.902/D 1.903/D 1.904/D 1.905/D 1.906/D 1.907/D 1.908/D 1.909/D 1.910/D 1.911/D 1.912/D 1.913/D 1.914/D 1.915/D 1.916/D 1.917/D 1.918/D 1.919/D 1.920/D 1.921/D 1.922/D 1.923/D 1.924/D 1.925/D 1.926/D 1.927/D 1.928/D 1.929/D 1.930/D 1.931/D 1.932/D 1.933/D 1.934/D 1.935/D 1.936/D 1.937/D 1.938/D 1.939/D 1.940/D 1.941/D 1.942/D 1.943/D 1.944/D 1.945/D 1.946/D 1.947/D 1.948/D 1.949/D 1.950/D 1.951/D 1.952/D 1.953/D 1.954/D 1.955/D 1.956/D 1.957/D 1.958/D 1.959/D 1.960/D 1.961/D 1.962/D 1.963/D 1.964/D 1.965/D 1.966/D 1.967/D 1.968/D 1.969/D 1.970/D 1.971/D 1.972/D 1.973/D 1.974/D 1.975/D 1.976/D 1.977/D 1.978/D 1.979/D 1.980/D 1.981/D 1.982/D 1.983/D 1.984/D 1.985/D 1.986/D 1.987/D 1.988/D 1.989/D 1.990/D 1.991/D 1.992/D 1.993/D 1.994/D 1.995/D 1.996/D 1.997/D 1.998/D 1.999/D 1.1000/D | No description available ===== Log before crash end ===== Log: UCSF ChimeraX version: 1.10.dev202504240337 (2025-04-24) © 2016-2025 Regents of the University of California. All rights reserved. How to cite UCSF ChimeraX > help help:user OpenGL version: 3.3.0 NVIDIA 572.76 OpenGL renderer: NVIDIA GeForce MX550/PCIe/SSE2 OpenGL vendor: NVIDIA Corporation Python: 3.11.4 Locale: en_US.cp1252 Qt version: PyQt6 6.8.1, Qt 6.8.2 Qt runtime version: 6.8.2 Qt platform: windows Manufacturer: Dell Inc. Model: Latitude 5431 OS: Microsoft Windows 11 Pro (Build 26100) Memory: 67,904,073,728 MaxProcessMemory: 137,438,953,344 CPU: 16 12th Gen Intel(R) Core(TM) i5-1250P OSLanguage: en-US Installed Packages: alabaster: 1.0.0 appdirs: 1.4.4 asttokens: 3.0.0 auditwheel: 6.3.0 babel: 2.17.0 beautifulsoup4: 4.13.3 blockdiag: 3.0.0 blosc2: 3.3.1 build: 1.2.2.post1 certifi: 2025.1.31 cftime: 1.6.4.post1 charset-normalizer: 3.4.1 ChimeraX-AddCharge: 1.5.18 ChimeraX-AddH: 2.2.7 ChimeraX-AlignmentAlgorithms: 2.0.2 ChimeraX-AlignmentHdrs: 3.6.1 ChimeraX-AlignmentMatrices: 2.1 ChimeraX-Alignments: 2.20 ChimeraX-AlphaFold: 1.0.1 ChimeraX-AltlocExplorer: 1.1.2 ChimeraX-AmberInfo: 1.0 ChimeraX-Aniso: 1.1.3 ChimeraX-Arrays: 1.1 ChimeraX-Atomic: 1.60.5 ChimeraX-AtomicLibrary: 14.1.15 ChimeraX-AtomSearch: 2.0.1 ChimeraX-AxesPlanes: 2.4 ChimeraX-BasicActions: 1.1.3 ChimeraX-BILD: 1.0 ChimeraX-BlastProtein: 3.0.0 ChimeraX-Boltz: 1.0 ChimeraX-BondRot: 2.0.4 ChimeraX-BugReporter: 1.0.2 ChimeraX-BuildStructure: 2.13.1 ChimeraX-Bumps: 1.0 ChimeraX-BundleBuilder: 1.4.0 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: 2.0.2 ChimeraX-Clashes: 2.3 ChimeraX-ColorActions: 1.0.5 ChimeraX-ColorGlobe: 1.0 ChimeraX-ColorKey: 1.5.8 ChimeraX-CommandLine: 1.2.5 ChimeraX-ConnectStructure: 2.0.1 ChimeraX-Contacts: 1.0.1 ChimeraX-Core: 1.10.dev202504240337 ChimeraX-CoreFormats: 1.2 ChimeraX-coulombic: 1.4.5 ChimeraX-Crosslinks: 1.0 ChimeraX-Crystal: 1.0 ChimeraX-CrystalContacts: 1.0.1 ChimeraX-DataFormats: 1.2.4 ChimeraX-Dicom: 1.2.7 ChimeraX-DistMonitor: 1.4.2 ChimeraX-DockPrep: 1.1.4 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: 1.4.1 ChimeraX-Hbonds: 2.5.1 ChimeraX-Help: 1.3 ChimeraX-HKCage: 1.3 ChimeraX-IHM: 1.1 ChimeraX-ImageFormats: 1.2 ChimeraX-IMOD: 1.0 ChimeraX-IO: 1.0.3 ChimeraX-ItemsInspection: 1.0.1 ChimeraX-IUPAC: 1.0 ChimeraX-KVFinder: 1.6.1 ChimeraX-Label: 1.1.14 ChimeraX-ListInfo: 1.2.2 ChimeraX-Log: 1.2 ChimeraX-LookingGlass: 1.1 ChimeraX-Maestro: 1.9.1 ChimeraX-Map: 1.3 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: 2.2.1 ChimeraX-MCopy: 1.0 ChimeraX-MDcrds: 2.10.1 ChimeraX-MedicalToolbar: 1.1 ChimeraX-Meeting: 1.0.1 ChimeraX-MLP: 1.1.1 ChimeraX-mmCIF: 2.16 ChimeraX-MMTF: 2.2 ChimeraX-ModelArchive: 1.0 ChimeraX-Modeller: 1.5.19 ChimeraX-ModelPanel: 1.5.1 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-MutationScores: 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: 1.14.1 ChimeraX-OrthoPick: 1.0.1 ChimeraX-PDB: 2.7.9 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: 1.1.3 ChimeraX-ProfileGrids: 1.1.1 ChimeraX-PubChem: 2.2 ChimeraX-ReadPbonds: 1.0.1 ChimeraX-Registration: 1.1.2 ChimeraX-RemoteControl: 1.0 ChimeraX-RenderByAttr: 1.6.3 ChimeraX-RenumberResidues: 1.1 ChimeraX-ResidueFit: 1.0.1 ChimeraX-RestServer: 1.3.1 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: 2.0.3 ChimeraX-Segger: 1.0 ChimeraX-Segment: 1.0.1 ChimeraX-Segmentations: 3.5.7 ChimeraX-SelInspector: 1.0 ChimeraX-SeqView: 2.17.1 ChimeraX-Shape: 1.1 ChimeraX-Shell: 1.0.1 ChimeraX-Shortcuts: 1.2.0 ChimeraX-ShowSequences: 1.0.3 ChimeraX-SideView: 1.0.1 ChimeraX-SimilarStructures: 1.0.1 ChimeraX-Smiles: 2.1.2 ChimeraX-SmoothLines: 1.0 ChimeraX-SpaceNavigator: 1.0 ChimeraX-StdCommands: 1.19.1 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: 2.5.2 ChimeraX-TapeMeasure: 1.0 ChimeraX-TaskManager: 1.0 ChimeraX-Test: 1.0 ChimeraX-Toolbar: 1.2.3 ChimeraX-ToolshedUtils: 1.2.4 ChimeraX-Topography: 1.0 ChimeraX-ToQuest: 1.0 ChimeraX-Tug: 1.0.1 ChimeraX-UI: 1.45.1 ChimeraX-Umap: 1.0 ChimeraX-uniprot: 2.3.1 ChimeraX-UnitCell: 1.0.1 ChimeraX-ViewDockX: 1.4.4 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 comtypes: 1.4.10 contourpy: 1.3.2 coverage: 7.8.0 cxservices: 1.2.3 cycler: 0.12.1 Cython: 3.0.12 DateTime: 5.5 debugpy: 1.8.14 decorator: 5.2.1 docutils: 0.21.2 et_xmlfile: 2.0.0 executing: 2.2.0 filelock: 3.18.0 fonttools: 4.57.0 funcparserlib: 2.0.0a0 glfw: 2.9.0 grako: 3.16.5 h5py: 3.13.0 html2text: 2024.2.26 idna: 3.10 ihm: 2.2 imagecodecs: 2024.6.1 imagesize: 1.4.1 iniconfig: 2.1.0 ipykernel: 6.29.5 ipython: 8.26.0 ipywidgets: 8.1.6 jedi: 0.19.1 Jinja2: 3.1.6 jupyter_client: 8.6.3 jupyter_core: 5.7.2 jupyterlab_widgets: 3.0.14 kiwisolver: 1.4.8 line_profiler: 4.2.0 lxml: 5.3.1 lz4: 4.4.4 MarkupSafe: 3.0.2 matplotlib: 3.10.1 matplotlib-inline: 0.1.7 msgpack: 1.1.0 ndindex: 1.9.2 nest-asyncio: 1.6.0 netCDF4: 1.6.5 networkx: 3.3 nibabel: 5.2.0 nptyping: 2.5.0 numexpr: 2.10.2 numpy: 1.26.4 OpenMM: 8.2.0 openpyxl: 3.1.5 openvr: 1.26.701 packaging: 24.2 ParmEd: 4.2.2 parso: 0.8.4 pathlib: 1.0.1 pep517: 0.13.1 pickleshare: 0.7.5 pillow: 10.4.0 pip: 25.0.1 pkginfo: 1.11.1 platformdirs: 4.3.7 pluggy: 1.5.0 prompt_toolkit: 3.0.51 psutil: 7.0.0 pure_eval: 0.2.3 py-cpuinfo: 9.0.0 pycollada: 0.8 pydicom: 2.4.4 pyelftools: 0.32 Pygments: 2.18.0 pynmrstar: 3.3.5 pynrrd: 1.0.0 PyOpenGL: 3.1.9 PyOpenGL-accelerate: 3.1.9 pyopenxr: 1.1.4501 pyparsing: 3.2.3 pyproject_hooks: 1.2.0 PyQt6-commercial: 6.8.1 PyQt6-Qt6: 6.8.2 PyQt6-WebEngine-commercial: 6.8.0 PyQt6-WebEngine-Qt6: 6.8.2 PyQt6_sip: 13.10.0 pytest: 8.3.5 pytest-cov: 6.1.1 python-dateutil: 2.9.0.post0 pytz: 2025.2 pywin32: 310 pyzmq: 26.4.0 qtconsole: 5.5.2 QtPy: 2.4.3 qtshim: 1.1 RandomWords: 0.4.0 requests: 2.32.3 roman-numerals-py: 3.1.0 scipy: 1.14.0 setuptools: 78.1.0 sfftk-rw: 0.8.1 six: 1.16.0 snowballstemmer: 2.2.0 sortedcontainers: 2.4.0 soupsieve: 2.7 Sphinx: 8.2.3 sphinx-autodoc-typehints: 3.1.0 sphinxcontrib-applehelp: 2.0.0 sphinxcontrib-blockdiag: 3.0.0 sphinxcontrib-devhelp: 2.0.0 sphinxcontrib-htmlhelp: 2.1.0 sphinxcontrib-jsmath: 1.0.1 sphinxcontrib-qthelp: 2.0.0 sphinxcontrib-serializinghtml: 2.0.0 stack-data: 0.6.3 superqt: 0.7.1 tables: 3.10.2 tcia_utils: 1.5.1 tifffile: 2025.3.13 tinyarray: 1.2.4 tornado: 6.4.2 traitlets: 5.14.3 typing_extensions: 4.13.2 tzdata: 2025.2 urllib3: 2.4.0 wcwidth: 0.2.13 webcolors: 24.11.1 wheel: 0.45.1 wheel-filename: 1.4.2 widgetsnbextension: 4.0.14 WMI: 1.5.1 zope.interface: 7.2
Change History (5)
comment:2 by , 5 months ago
Cc: | added |
---|---|
Component: | Unassigned → Platform |
Owner: | set to |
Platform: | → all |
Project: | → ChimeraX |
Status: | new → accepted |
Summary: | ChimeraX bug report submission → Large number of structures → memory exhaustion |
comment:3 by , 5 months ago
Status: | accepted → feedback |
---|
Hi Sasha,
ChimeraX is going to be a lot less memory efficient opening 1000 structures representing trajectory frames than it is opening the corresponding trajectory. This is because for the individual-structure case it has to make 1000 copies of the non-coordinate structure/chain/residue/atom information (e.g. ribbon settings, secondary structure assignments, atomic radii, etc.) where the trajectory only needs one copy. I'm guessing if you had opened that PDB file with "coordsets true" (making it a trajectory) it would have worked.
Perhaps if you described what you were hoping to accomplish with the 1000 individual structures I could offer alternatives that might work.
--Eric
Eric Pettersen
UCSF Computer Graphics Lab
comment:4 by , 5 months ago
Hi EricYes I understand. I was trying to calculate RMSF with pdbs because I could not figure out the structure of the objects for the RMSF calculation from a trajectory that you suggested to me a while ago. But now I saw that it is the only way so I have the script almost ready - I just have to finish the output to an Excel file. Thanks for the feedback and for the explanation, I haven't realized that so much info is stored with each structure on top of pdb data. Best regards SashaSent from my Galaxy -------- Original message --------From: ChimeraX <ChimeraX-bugs-admin@cgl.ucsf.edu> Date: 02/06/2025 20:31 (GMT+01:00) To: pett@cgl.ucsf.edu, alexandra.zahradnikova@savba.sk Cc: goddard@cgl.ucsf.edu Subject: Re: [ChimeraX] #17865: Large number of structures → memory exhaustion #17865: Large number of structures → memory exhaustion-----------------------------------------------+---------------------- Reporter: alexandra.zahradnikova@… | Owner: pett Type: defect | Status: feedback Priority: normal | Milestone: Component: Platform | Version: Resolution: | Keywords: Blocked By: | Blocking:Notify when closed: | Platform: all Project: ChimeraX |-----------------------------------------------+----------------------Changes (by pett): * status: accepted => feedbackComment: Hi Sasha, ChimeraX is going to be a lot less memory efficient opening 1000 structures representing trajectory frames than it is opening the corresponding trajectory. This is because for the individual-structure case it has to make 1000 copies of the non-coordinate structure/chain/residue/atom information (e.g. ribbon settings, secondary structure assignments, atomic radii, etc.) where the trajectory only needs one copy. I'm guessing if you had opened that PDB file with "coordsets true" (making it a trajectory) it would have worked. Perhaps if you described what you were hoping to accomplish with the 1000 individual structures I could offer alternatives that might work. --Eric Eric Pettersen UCSF Computer Graphics Lab-- Ticket URL: <https://www.rbvi.ucsf.edu/trac/ChimeraX/ticket/17865#comment:3>ChimeraX <https://www.rbvi.ucsf.edu/chimerax/>ChimeraX Issue Tracker
comment:5 by , 5 months ago
Resolution: | → limitation |
---|---|
Status: | feedback → closed |
Glad you've almost gotten the script working. I'll probably have built-in RMSF plotting/saving in a few months, but it could be several months, so finishing your script is definitely the way to go.