The following bug report has been submitted:
Platform: Linux-4.15.0-76-generic-x86_64-with-debian-buster-sid
ChimeraX Version: 0.93 (2020-04-03)
Description
Happens when I try to start an ISOLDE simulation.
Log:
Startup Messages
---
warning | QXcbConnection: XCB error: 1 (BadRequest), sequence: 169, resource
id: 456, major code: 130 (Unknown), minor code: 47
note | available bundle cache has not been initialized yet
UCSF ChimeraX version: 0.93 (2020-04-03)
© 2016-2020 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
Downloading bundle ChimeraX_ISOLDE-1.0b5-cp37-cp37m-linux_x86_64.whl
Successfully installed ChimeraX-Clipper-0.12.1 ChimeraX-ISOLDE-1.0b5
Installed ChimeraX-Clipper (0.12.1)
Installed ChimeraX-ISOLDE (1.0b5)
> toolshed show ISOLDE
> set selectionWidth 4
Forcefield cache not found or out of date.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
> open2 /home/gokhan/Documents/structure/RNAP-HelD/6WVK_HelD.pdb
> /home/gokhan/Documents/structure/RNAP-HelD/sharpened_map.ccp4
Traceback (most recent call last):
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/open_command/dialog.py", line 146, in _qt_safe
if data_format is None else " format " +
StringArg.unparse(data_format.nicknames[0])))
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/core/commands/run.py", line 31, in run
results = command.run(text, log=log)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/core/commands/cli.py", line 2848, in run
result = ci.function(session, **kw_args)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/open_command/cmd.py", line 86, in cmd_open
Command(session, registry=registry).run(provider_cmd_text, log=log)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/core/commands/cli.py", line 2848, in run
result = ci.function(session, **kw_args)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/open_command/cmd.py", line 149, in provider_open
models, status = collated_open(session, False, [data], data_format,
opener_info.open,
UnboundLocalError: local variable 'data_format' referenced before assignment
UnboundLocalError: local variable 'data_format' referenced before assignment
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/chimerax/open_command/cmd.py", line 149, in provider_open
models, status = collated_open(session, False, [data], data_format,
opener_info.open,
See log for complete Python traceback.
> open2 /home/gokhan/Documents/structure/RNAP-HelD/6WVK_HelD.pdb
Summary of feedback from opening <_io.textiowrapper
name="/home/gokhan/Documents/structure/RNAP-HelD/6WVK_HelD.pdb" mode="rt"
encoding="utf-8">
---
warnings | Duplicate atom serial number found: 5900
Duplicate atom serial number found: 5901
Duplicate atom serial number found: 23498
Duplicate atom serial number found: 23499
Chain information for 6WVK_HelD.pdb #1
---
Chain | Description
A B | No description available
C | No description available
D | No description available
E | No description available
F | No description available
H | No description available
Chain information for 6WVK_HelD.pdb
---
Chain | Description
1.2/A 1.2/B | No description available
1.2/C | No description available
1.2/D | No description available
1.2/E | No description available
1.2/F | No description available
1.2/H | No description available
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
> open2 /home/gokhan/Documents/structure/RNAP-HelD/sharpened_map.ccp4
Opened sharpened_map.ccp4, grid size 169,194,164, pixel 0.84,0.84,0.84, shown
at level 3.3, step 1, values float32
Missing "hbond" keyword's argument
> addh
Summary of feedback from adding hydrogens to 6WVK_HelD.pdb #1.2
---
warnings | Not adding hydrogens to /A LYS 6 CB because it is missing heavy-
atom bond partners
Not adding hydrogens to /A LYS 8 CB because it is missing heavy-atom bond
partners
Not adding hydrogens to /A ASP 16 CB because it is missing heavy-atom bond
partners
Not adding hydrogens to /A ASP 17 CB because it is missing heavy-atom bond
partners
Not adding hydrogens to /A GLU 29 CB because it is missing heavy-atom bond
partners
134 messages similar to the above omitted
notes | No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain A; guessing
termini instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain B; guessing termini
instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain C; guessing termini
instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain D; guessing termini
instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain E; guessing termini
instead
2 messages similar to the above omitted
Chain-initial residues that are actual N termini: /A GLU 5, /B GLU 5, /C THR
2, /D VAL 4, /E MET 1, /F MET 1, /H GLN 4
Chain-initial residues that are not actual N termini: /C ARG 312, /C GLU 502,
/C VAL 872
Chain-final residues that are actual C termini: /E LEU 69
Chain-final residues that are not actual C termini: /A THR 228, /B THR 228, /C
GLU 1149, /C ASP 296, /C GLY 490, /C PRO 848, /D SER 1187, /F PHE 61, /H ALA
773
2582 hydrogen bonds
Adding 'H' to /C ARG 312
Adding 'H' to /C GLU 502
Adding 'H' to /C VAL 872
/A THR 228 is not terminus, removing H atom from 'C'
/B THR 228 is not terminus, removing H atom from 'C'
/C GLU 1149 is not terminus, removing H atom from 'C'
/C ASP 296 is not terminus, removing H atom from 'C'
/C GLY 490 is not terminus, removing H atom from 'C'
4 messages similar to the above omitted
28056 hydrogens added
> select H
28056 atoms, 1 model selected
Map is too large for fast cubic interpolation on the GPU! Switching to slower,
more memory-efficient implementation.
Traceback (most recent call last):
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2679, in _start_sim_or_toggle_pause
self.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2709, in start_sim
sm.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 667, in start_sim
sh.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1570, in start_sim
self._prepare_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1531, in
_prepare_sim
integrator, platform, properties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
Exception: Error initializing context: clGetPlatformIDs (-1001)
Exception: Error initializing context: clGetPlatformIDs (-1001)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
See log for complete Python traceback.
> close #1.1
> close session
Deleting atomic symmetry model...
> open2 /home/gokhan/Documents/structure/RNAP-HelD/6WVK_HelD.pdb
Summary of feedback from opening <_io.textiowrapper
name="/home/gokhan/Documents/structure/RNAP-HelD/6WVK_HelD.pdb" mode="rt"
encoding="utf-8">
---
warnings | Duplicate atom serial number found: 5900
Duplicate atom serial number found: 5901
Duplicate atom serial number found: 23498
Duplicate atom serial number found: 23499
Chain information for 6WVK_HelD.pdb #1
---
Chain | Description
A B | No description available
C | No description available
D | No description available
E | No description available
F | No description available
H | No description available
> open2 /home/gokhan/Documents/structure/RNAP-HelD/postprocess_masked.mrc
Opened postprocess_masked.mrc, grid size 288,288,288, pixel 0.84, shown at
level 0.0104, step 2, values float32
> toolshed show ISOLDE
> set selectionWidth 4
Chain information for 6WVK_HelD.pdb
---
Chain | Description
1.2/A 1.2/B | No description available
1.2/C | No description available
1.2/D | No description available
1.2/E | No description available
1.2/F | No description available
1.2/H | No description available
Done loading forcefield
> addh
Summary of feedback from adding hydrogens to 6WVK_HelD.pdb #1.2
---
warnings | Not adding hydrogens to /A LYS 6 CB because it is missing heavy-
atom bond partners
Not adding hydrogens to /A LYS 8 CB because it is missing heavy-atom bond
partners
Not adding hydrogens to /A ASP 16 CB because it is missing heavy-atom bond
partners
Not adding hydrogens to /A ASP 17 CB because it is missing heavy-atom bond
partners
Not adding hydrogens to /A GLU 29 CB because it is missing heavy-atom bond
partners
134 messages similar to the above omitted
notes | No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain A; guessing
termini instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain B; guessing termini
instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain C; guessing termini
instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain D; guessing termini
instead
No usable SEQRES records for 6WVK_HelD.pdb (#1.2) chain E; guessing termini
instead
2 messages similar to the above omitted
Chain-initial residues that are actual N termini: /A GLU 5, /B GLU 5, /C THR
2, /D VAL 4, /E MET 1, /F MET 1, /H GLN 4
Chain-initial residues that are not actual N termini: /C ARG 312, /C GLU 502,
/C VAL 872
Chain-final residues that are actual C termini: /E LEU 69
Chain-final residues that are not actual C termini: /A THR 228, /B THR 228, /C
GLU 1149, /C ASP 296, /C GLY 490, /C PRO 848, /D SER 1187, /F PHE 61, /H ALA
773
2582 hydrogen bonds
Adding 'H' to /C ARG 312
Adding 'H' to /C GLU 502
Adding 'H' to /C VAL 872
/A THR 228 is not terminus, removing H atom from 'C'
/B THR 228 is not terminus, removing H atom from 'C'
/C GLU 1149 is not terminus, removing H atom from 'C'
/C ASP 296 is not terminus, removing H atom from 'C'
/C GLY 490 is not terminus, removing H atom from 'C'
4 messages similar to the above omitted
28056 hydrogens added
> set bgColor white
> hide HC
> select
56281 atoms, 56778 bonds, 17 pseudobonds, 14 models selected
Map is too large for fast cubic interpolation on the GPU! Switching to slower,
more memory-efficient implementation.
Traceback (most recent call last):
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2679, in _start_sim_or_toggle_pause
self.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2709, in start_sim
sm.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 667, in start_sim
sh.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1570, in start_sim
self._prepare_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1531, in
_prepare_sim
integrator, platform, properties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
Exception: Error initializing context: clGetPlatformIDs (-1001)
Exception: Error initializing context: clGetPlatformIDs (-1001)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
See log for complete Python traceback.
> select clear
> select
56281 atoms, 56778 bonds, 17 pseudobonds, 20 models selected
Map is too large for fast cubic interpolation on the GPU! Switching to slower,
more memory-efficient implementation.
Traceback (most recent call last):
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2679, in _start_sim_or_toggle_pause
self.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2709, in start_sim
sm.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 667, in start_sim
sh.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1570, in start_sim
self._prepare_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1531, in
_prepare_sim
integrator, platform, properties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
Exception: Error initializing context: clGetPlatformIDs (-1001)
Exception: Error initializing context: clGetPlatformIDs (-1001)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
See log for complete Python traceback.
> select clear
Traceback (most recent call last):
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2679, in _start_sim_or_toggle_pause
self.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2709, in start_sim
sm.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 667, in start_sim
sh.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1570, in start_sim
self._prepare_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1531, in
_prepare_sim
integrator, platform, properties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
Exception: Error initializing context: clGetPlatformIDs (-1001)
Exception: Error initializing context: clGetPlatformIDs (-1001)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
See log for complete Python traceback.
Traceback (most recent call last):
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2679, in _start_sim_or_toggle_pause
self.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2709, in start_sim
sm.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 667, in start_sim
sh.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1570, in start_sim
self._prepare_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1531, in
_prepare_sim
integrator, platform, properties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
Exception: Error initializing context: clGetPlatformIDs (-1001)
Exception: Error initializing context: clGetPlatformIDs (-1001)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
See log for complete Python traceback.
Traceback (most recent call last):
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2679, in _start_sim_or_toggle_pause
self.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/isolde.py", line 2709, in start_sim
sm.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 667, in start_sim
sh.start_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1570, in start_sim
self._prepare_sim()
File "/home/gokhan/.local/share/ChimeraX/0.93/site-
packages/chimerax/isolde/openmm/openmm_interface.py", line 1531, in
_prepare_sim
integrator, platform, properties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/app/simulation.py", line 105, in __init__
self.context = mm.Context(self.system, self.integrator, platform,
platformProperties)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
Exception: Error initializing context: clGetPlatformIDs (-1001)
Exception: Error initializing context: clGetPlatformIDs (-1001)
File "/usr/lib/ucsf-chimerax/lib/python3.7/site-
packages/simtk/openmm/openmm.py", line 11125, in __init__
this = _openmm.new_Context(*args)
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 435.21
OpenGL renderer: Tesla V100-PCIE-32GB/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Manufacturer: Dell Inc.
Model: PowerEdge R740
OS: Ubuntu 18.04 bionic
Architecture: 64bit ELF
CPU: 48 Intel(R) Xeon(R) Silver 4116 CPU @ 2.10GHz
Cache Size: 16896 KB
Graphics:
03:00.0 VGA compatible controller [0300]: Matrox Electronics Systems Ltd. Integrated Matrox G200eW3 Graphics Controller [102b:0536] (rev 04)
Subsystem: Dell Integrated Matrox G200eW3 Graphics Controller [1028:0715]
Kernel driver in use: mgag200
Most likely explanation for this is your CUDA driver is insufficient (or not installed) and the system's trying to run OpenCL via a driver that's incompatible with your card. To help diagnose, could you attach the results of running
clinfoon your system?