| Name | TYK2_A04_A02_r0_1-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6687_3 |
| Workunit | 31552116 |
| Created | 24 Mar 2026, 11:07:23 UTC |
| Sent | 24 Mar 2026, 11:07:27 UTC |
| Report deadline | 29 Mar 2026, 11:07:27 UTC |
| Received | 24 Mar 2026, 11:13:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 628418 |
| Run time | 1 min 35 sec |
| CPU time | 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 221.86 MB |
| Peak swap size | 9.05 GB |
| Peak disk usage | 2.80 GB |
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:11:25 (35008): wrapper (7.9.26016): starting
11:11:25 (35008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
11:11:27 (35008): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:11:27 (35008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: The script pyaml.exe is installed in 'D:\BOINC_DATA\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\BOINC_DATA\slots\2\Scripts' which is not on PATH.
Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "<frozen runpy>", line 198, in _run_module_as_main
File "<frozen runpy>", line 88, in _run_code
File "D:\BOINC_DATA\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 443, in start_worker
self._openmm_worker_body()
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 198, in _openmm_worker_body
self.ommsystem.create_system()
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\ommsystem.py", line 872, in create_system
self.load_system()
File "D:\BOINC_DATA\slots\2\Lib\site-packages\atom_openmm\ommsystem.py", line 105, in load_system
self.system = XmlSerializer.deserialize(input.read())
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\2\Lib\site-packages\openmm\openmm.py", line 19621, in deserialize
return XmlSerializer.deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\BOINC_DATA\slots\2\Lib\site-packages\openmm\openmm.py", line 19530, in deserializeSystem
return _openmm.XmlSerializer_deserializeSystem(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
11:11:45 (35008): C:/Windows/system32/cmd.exe exited; CPU time 2.078125
11:11:45 (35008): app exit status: 0x16
11:11:45 (35008): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 566975 bytes.
Dumping objects ->
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Data: <`F@ • > 60 46 40 15 95 02 00 00
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Data: <@>w • > 40 3E 77 13 95 02 00 00 00 00 00 00 00 00 00 00
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Object dump complete.
</stderr_txt>
]]>
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