Opened 5 days ago

Closed 5 days ago

Last modified 4 days ago

#19693 closed defect (can't reproduce)

Add charges: out of memory

Reported by: chimerax-bug-report@… Owned by: Eric Pettersen
Priority: normal Milestone:
Component: Structure Editing 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-10-10.0.22631
ChimeraX Version: 1.11 (2025-12-17 06:45:39 UTC)
Description
Replace this text with list of actions that caused this problem to occur

Log:
UCSF ChimeraX version: 1.11 (2025-12-17)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open C:\\\Users\\\dgp15\\\Desktop\\\gjcl_PLP_CYS.pdbqt

Chain information for gjcl_PLP_CYS.pdb #1  
---  
Chain | Description  
A | No description available  

Computing secondary structure  
Opened gjcl_PLP_CYS.pdbqt containing 1 structures (5262 atoms, 5336 bonds)  
Drag select of 4 atoms, 13 residues, 4 bonds  

> select clear

> select /A:99@CD

1 atom, 1 residue, 1 model selected  

> select /A:300

7 atoms, 7 bonds, 1 residue, 1 model selected  

> select /A:245@OG1

1 atom, 1 residue, 1 model selected  

> select up

2 atoms, 1 bond, 1 residue, 1 model selected  

> select /A:211@OH

1 atom, 1 residue, 1 model selected  

> select up

14 atoms, 14 bonds, 1 residue, 1 model selected  

> select up

16 atoms, 15 bonds, 2 residues, 1 model selected  

> select up

18 atoms, 16 bonds, 3 residues, 1 model selected  

> select up

20 atoms, 18 bonds, 3 residues, 1 model selected  

> hide sel atoms

> show sel atoms

> hide sel cartoons

> hide sel atoms

> select /A:136@HG

1 atom, 1 residue, 1 model selected  

> select clear

> select /?:0@@serial_number=24

1 atom, 1 residue, 1 model selected  

> select clear

> select /A:136@HN

1 atom, 1 residue, 1 model selected  

> select /A:80

17 atoms, 16 bonds, 1 residue, 1 model selected  

> select up

34 atoms, 33 bonds, 3 residues, 1 model selected  

> select up

5232 atoms, 5308 bonds, 557 residues, 1 model selected  

> hide sel atoms

> select clear

> select /?:0@@serial_number=24

1 atom, 1 residue, 1 model selected  

> hide sel atoms

> coulombic sel

Using Amber 20 recommended default charges and atom types for standard
residues  
Traceback (most recent call last):  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-packages\chimerax\toolbar\tool.py",
line 230, in callback  
bundle_info.run_provider(session, name, session.toolbar,
display_name=display_name)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\toolshed\info.py", line 397, in run_provider  
return api._api_caller.run_provider(api, session, name, mgr, **kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\toolshed\\__init__.py", line 1420, in run_provider  
return cls._get_func(api, "run_provider")(session, name, mgr, **kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\\__init__.py", line 66, in run_provider  
shortcuts.run_provider(session, name)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 1393, in run_provider  
keyboard_shortcuts(session).try_shortcut(name)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 403, in try_shortcut  
self.run_shortcut(keys)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 421, in run_shortcut  
sc.run(self.session, status = self._enabled)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 340, in run  
f(s)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 72, in func_plus_tip  
func(cmd + " %s")(session)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 594, in run_expanded_command  
run(session, cmd)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 537, in run  
run_command(session, command, **kw)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\commands\run.py", line 49, in run  
results = command.run(text, log=log, return_json=return_json)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3237, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-packages\chimerax\coulombic\cmd.py",
line 102, in cmd_coulombic  
assign_charges(session, needs_assignment, his_scheme, charge_method,  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\coulombic\coulombic.py", line 110, in assign_charges  
add_charges(session, charged_residues, method=charge_method, status=status,  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\add_charge\charge.py", line 34, in add_charges  
uncharged_res_types = add_standard_charges(session, residues, status=status,  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\add_charge\charge.py", line 204, in add_standard_charges  
br_type = "%s[non-%s]" % (br_type, a.name)  
~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~  
MemoryError  

MemoryError  

File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\add_charge\charge.py", line 204, in add_standard_charges  
br_type = "%s[non-%s]" % (br_type, a.name)  
~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~  

See log for complete Python traceback.  


> coulombic sel

Using Amber 20 recommended default charges and atom types for standard
residues  
Traceback (most recent call last):  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-packages\chimerax\toolbar\tool.py",
line 230, in callback  
bundle_info.run_provider(session, name, session.toolbar,
display_name=display_name)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\toolshed\info.py", line 397, in run_provider  
return api._api_caller.run_provider(api, session, name, mgr, **kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\toolshed\\__init__.py", line 1420, in run_provider  
return cls._get_func(api, "run_provider")(session, name, mgr, **kw)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\\__init__.py", line 66, in run_provider  
shortcuts.run_provider(session, name)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 1393, in run_provider  
keyboard_shortcuts(session).try_shortcut(name)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 403, in try_shortcut  
self.run_shortcut(keys)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 421, in run_shortcut  
sc.run(self.session, status = self._enabled)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 340, in run  
f(s)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 72, in func_plus_tip  
func(cmd + " %s")(session)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 594, in run_expanded_command  
run(session, cmd)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\shortcuts\shortcuts.py", line 537, in run  
run_command(session, command, **kw)  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\commands\run.py", line 49, in run  
results = command.run(text, log=log, return_json=return_json)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3237, in run  
result = ci.function(session, **kw_args)  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-packages\chimerax\coulombic\cmd.py",
line 102, in cmd_coulombic  
assign_charges(session, needs_assignment, his_scheme, charge_method,  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\coulombic\coulombic.py", line 110, in assign_charges  
add_charges(session, charged_residues, method=charge_method, status=status,  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\add_charge\charge.py", line 34, in add_charges  
uncharged_res_types = add_standard_charges(session, residues, status=status,  
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^  
File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\add_charge\charge.py", line 204, in add_standard_charges  
br_type = "%s[non-%s]" % (br_type, a.name)  
~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~  
MemoryError  

MemoryError  

File "D:\\u65b0\u5efa\u6587\u4ef6\u5939\ChimeraX 1.11\bin\Lib\site-
packages\chimerax\add_charge\charge.py", line 204, in add_standard_charges  
br_type = "%s[non-%s]" % (br_type, a.name)  
~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~  

See log for complete Python traceback.  


Invalid texture upload for 0x1b8bc0d5e80 layer=0 mip=0  




OpenGL version: 3.3.0 NVIDIA 546.92
OpenGL renderer: NVIDIA GeForce RTX 3050 Ti Laptop GPU/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation

Python: 3.11.9
Locale: zh_CN.cp936
Qt version: PyQt6 6.9.1, Qt 6.9.0
Qt runtime version: 6.9.2
Qt platform: windows

Manufacturer: LENOVO
Model: 82TF
OS: Microsoft Windows 11 \u5bb6\u5ead\u7248 (Build 22631)
Memory: 16,979,447,808
MaxProcessMemory: 137,438,953,344
CPU: 16 12th Gen Intel(R) Core(TM) i5-12500H
OSLanguage: zh-CN

Installed Packages:
   aiohappyeyeballs: 2.6.1
   aiohttp: 3.13.1
   aiosignal: 1.4.0
   alabaster: 1.0.0
   annotated-types: 0.7.0
   anyio: 4.12.0
   appdirs: 1.4.4
   asttokens: 3.0.1
   attrs: 25.4.0
   babel: 2.17.0
   beautifulsoup4: 4.13.5
   blockdiag: 3.0.0
   blosc2: 3.12.2
   build: 1.3.0
   certifi: 2025.11.12
   cftime: 1.6.5
   charset-normalizer: 3.4.4
   ChimeraX-AddCharge: 1.5.20
   ChimeraX-AddH: 2.2.8
   ChimeraX-AlignmentAlgorithms: 2.0.2
   ChimeraX-AlignmentHdrs: 3.6.1
   ChimeraX-AlignmentMatrices: 2.1
   ChimeraX-Alignments: 3.1.1
   ChimeraX-AlphaFold: 1.0.1
   ChimeraX-AltlocExplorer: 1.2
   ChimeraX-AmberInfo: 1.0
   ChimeraX-Animations: 1.0
   ChimeraX-Aniso: 1.3.2
   ChimeraX-Arrays: 1.1
   ChimeraX-Atomic: 1.61.4
   ChimeraX-AtomicLibrary: 14.2.1
   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: 1.1
   ChimeraX-BondRot: 2.0.4
   ChimeraX-BugReporter: 1.0.2
   ChimeraX-BuildStructure: 2.13.1
   ChimeraX-Bumps: 1.0
   ChimeraX-BundleBuilder: 1.6.0
   ChimeraX-ButtonPanel: 1.0.1
   ChimeraX-CageBuilder: 1.0.1
   ChimeraX-CellPack: 1.0
   ChimeraX-Centroids: 1.4
   ChimeraX-ChangeChains: 1.1
   ChimeraX-CheckWaters: 1.5
   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: 1.3.0
   ChimeraX-ConnectStructure: 2.0.1
   ChimeraX-Contacts: 1.0.1
   ChimeraX-Core: 1.11
   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: 2.5.3
   ChimeraX-Help: 1.3
   ChimeraX-HKCage: 1.3
   ChimeraX-IHM: 1.1
   ChimeraX-ImageFormats: 1.2
   ChimeraX-IMOD: 1.0
   ChimeraX-IO: 1.0.4
   ChimeraX-ItemsInspection: 1.0.1
   ChimeraX-IUPAC: 1.0
   ChimeraX-KVFinder: 1.7.3
   ChimeraX-Label: 1.2
   ChimeraX-ListInfo: 1.2.2
   ChimeraX-Log: 1.2.2
   ChimeraX-LookingGlass: 1.1
   ChimeraX-Maestro: 1.9.2
   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: 2.2.2
   ChimeraX-MCopy: 1.0
   ChimeraX-MCPServer: 0.1.0
   ChimeraX-MDcrds: 2.17.2
   ChimeraX-MedicalToolbar: 1.1
   ChimeraX-Meeting: 1.0.1
   ChimeraX-Minimize: 1.3.2
   ChimeraX-MLP: 1.1.1
   ChimeraX-mmCIF: 2.16
   ChimeraX-MMTF: 2.2
   ChimeraX-ModelArchive: 1.0
   ChimeraX-Modeller: 1.5.22
   ChimeraX-ModelPanel: 1.6
   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: 1.0.1
   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: 1.15.2
   ChimeraX-OrthoPick: 1.0.1
   ChimeraX-PDB: 2.7.11
   ChimeraX-PDBBio: 1.0.1
   ChimeraX-PDBLibrary: 1.0.5
   ChimeraX-PDBMatrices: 1.0
   ChimeraX-PickBlobs: 1.0.1
   ChimeraX-Positions: 1.0
   ChimeraX-PresetMgr: 1.1.4
   ChimeraX-ProfileGrids: 1.4.2
   ChimeraX-PubChem: 2.2
   ChimeraX-ReadPbonds: 1.0.1
   ChimeraX-Registration: 1.1.2
   ChimeraX-RemoteControl: 1.0
   ChimeraX-RenderByAttr: 1.6.5
   ChimeraX-RenumberResidues: 1.1
   ChimeraX-ResidueFit: 1.0.1
   ChimeraX-RestServer: 1.3.3
   ChimeraX-RNALayout: 1.0
   ChimeraX-RotamerLibMgr: 4.0
   ChimeraX-RotamerLibsDunbrack: 2.0
   ChimeraX-RotamerLibsDynameomics: 2.0
   ChimeraX-RotamerLibsRichardson: 2.0
   ChimeraX-SaveCommand: 1.5.2
   ChimeraX-Scenes: 0.3.1
   ChimeraX-SchemeMgr: 1.0
   ChimeraX-SDF: 2.0.3
   ChimeraX-Segger: 1.0
   ChimeraX-Segment: 1.0.1
   ChimeraX-Segmentations: 3.5.10
   ChimeraX-SelInspector: 1.0
   ChimeraX-SeqView: 2.17.3
   ChimeraX-Shape: 1.1
   ChimeraX-Shell: 1.0.1
   ChimeraX-Shortcuts: 1.2.1
   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: 1.49.1
   ChimeraX-Umap: 1.0
   ChimeraX-uniprot: 2.3.2
   ChimeraX-UnitCell: 1.0.1
   ChimeraX-ViewDock: 1.5.2
   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: 1.1.5
   ChimeraX-Zone: 1.0.1
   click: 8.3.1
   colorama: 0.4.6
   comm: 0.2.3
   comtypes: 1.4.11
   contourpy: 1.3.3
   coverage: 7.13.0
   cxservices: 1.2.3
   cycler: 0.12.1
   Cython: 3.1.4
   debugpy: 1.8.19
   decorator: 5.2.1
   docutils: 0.21.2
   executing: 2.2.1
   filelock: 3.19.1
   fonttools: 4.61.1
   frozenlist: 1.8.0
   funcparserlib: 2.0.0a0
   glfw: 2.10.0
   grako: 3.16.5
   h11: 0.16.0
   h5py: 3.15.1
   html2text: 2025.4.15
   httpcore: 1.0.9
   httpx: 0.28.1
   httpx-sse: 0.4.3
   idna: 3.11
   ihm: 2.2
   imagecodecs: 2024.6.1
   imagesize: 1.4.1
   iniconfig: 2.3.0
   ipykernel: 6.30.1
   ipython: 9.5.0
   ipython_pygments_lexers: 1.1.1
   ipywidgets: 8.1.8
   jedi: 0.19.2
   Jinja2: 3.1.6
   jsonschema: 4.25.1
   jsonschema-specifications: 2025.9.1
   jupyter_client: 8.6.3
   jupyter_core: 5.9.1
   jupyterlab_widgets: 3.0.16
   kiwisolver: 1.4.9
   line_profiler: 5.0.0
   lxml: 6.0.2
   lz4: 4.3.2
   Markdown: 3.8.2
   MarkupSafe: 3.0.3
   matplotlib: 3.10.7
   matplotlib-inline: 0.2.1
   mcp: 1.18.0
   msgpack: 1.1.1
   multidict: 6.7.0
   ndindex: 1.10.1
   nest-asyncio: 1.6.0
   netCDF4: 1.6.5
   networkx: 3.3
   nibabel: 5.2.0
   nptyping: 2.5.0
   numexpr: 2.14.1
   numpy: 1.26.4
   nvidia-nvjitlink-cu12: 12.9.86
   OpenMM: 8.2.0
   OpenMM-CUDA-12: 8.2.0
   openvr: 1.26.701
   packaging: 25.0
   ParmEd: 4.2.2
   parso: 0.8.5
   pep517: 0.13.1
   pickleshare: 0.7.5
   pillow: 11.3.0
   pip: 25.2
   pkginfo: 1.12.1.2
   platformdirs: 4.5.1
   pluggy: 1.6.0
   prompt_toolkit: 3.0.52
   propcache: 0.4.1
   psutil: 7.0.0
   pure_eval: 0.2.3
   py-cpuinfo: 9.0.0
   pybind11: 3.0.1
   pycollada: 0.8
   pydantic: 2.12.5
   pydantic-settings: 2.12.0
   pydantic_core: 2.41.5
   pydicom: 2.4.4
   Pygments: 2.18.0
   pynmrstar: 3.3.6
   pynrrd: 1.0.0
   PyOpenGL: 3.1.10
   PyOpenGL-accelerate: 3.1.10
   pyopenxr: 1.1.4501
   pyparsing: 3.2.5
   pyproject_hooks: 1.2.0
   PyQt6-commercial: 6.9.1
   PyQt6-Qt6: 6.9.2
   PyQt6-WebEngine-commercial: 6.9.0
   PyQt6-WebEngine-Qt6: 6.9.2
   PyQt6_sip: 13.10.2
   pytest: 9.0.2
   pytest-cov: 7.0.0
   python-dateutil: 2.9.0.post0
   python-dotenv: 1.2.1
   python-multipart: 0.0.21
   pytz: 2025.2
   pywin32: 311
   pyzmq: 27.1.0
   qtconsole: 5.7.0
   QtPy: 2.4.3
   qtshim: 1.2
   RandomWords: 0.4.0
   referencing: 0.37.0
   requests: 2.32.5
   roman-numerals: 4.0.0
   roman-numerals-py: 4.0.0
   rpds-py: 0.30.0
   scipy: 1.14.0
   setuptools: 80.9.0
   sfftk-rw: 0.8.1
   six: 1.17.0
   snowballstemmer: 3.0.1
   sortedcontainers: 2.4.0
   soupsieve: 2.8
   Sphinx: 8.2.3
   sphinx-autodoc-typehints: 3.2.0
   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
   sse-starlette: 3.0.4
   stack-data: 0.6.3
   starlette: 0.50.0
   superqt: 0.7.6
   tables: 3.10.2
   tcia_utils: 1.5.1
   tifffile: 2025.3.13
   tinyarray: 1.2.5
   tornado: 6.5.4
   traitlets: 5.14.3
   typing-inspection: 0.4.2
   typing_extensions: 4.15.0
   tzdata: 2025.3
   urllib3: 2.6.2
   uvicorn: 0.38.0
   wcwidth: 0.2.14
   webcolors: 24.11.1
   wheel: 0.45.1
   wheel-filename: 1.4.2
   widgetsnbextension: 4.0.15
   WMI: 1.5.1
   yarl: 1.22.0

Change History (3)

comment:1 by Eric Pettersen, 5 days ago

Cc: Tom Goddard added
Component: UnassignedStructure Editing
Owner: set to Eric Pettersen
Platform: all
Project: ChimeraX
Status: newaccepted
Summary: ChimeraX bug report submissionAdd charges: out of memory

comment:2 by Eric Pettersen, 5 days ago

Resolution: can't reproduce
Status: acceptedclosed

No idea how adding charges to a 5000 atom structure could run out of memory.

comment:3 by Tom Goddard, 4 days ago

Almost every out of memory error we ever see is reported on Windows. There has to be a reason for that. There have probably been 50 such reports in the last several years related to volumes that don't make sense given the amount of memory on the machine. My completely ignorant theory is maybe memory pressure from other apps under Windows causes ChimeraX to be denied more memory.

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