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
snowballstemmer: 2.1.0
sortedcontainers: 2.2.2
Sphinx: 3.2.1
sphinxcontrib-applehelp: 1.0.2
sphinxcontrib-blockdiag: 2.0.0
sphinxcontrib-devhelp: 1.0.2
sphinxcontrib-htmlhelp: 2.0.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 1.0.3
sphinxcontrib-serializinghtml: 1.1.5
suds-jurko: 0.6
tables: 3.6.1
tifffile: 2020.9.3
tinyarray: 1.2.3
tornado: 6.1
traitlets: 5.0.5
urllib3: 1.25.11
wcwidth: 0.2.5
webcolors: 1.11.1
wheel: 0.36.0
wheel-filename: 1.3.0
Ancient hardware; tried to create an OpenCL buffer bigger than the GPU could handle.