Task 38616240

Name MCL1_A07_A31_r0_4-QUICO_ATM_OpenFF_MCL1-3-6-RND9531_1
Workunit 31568060
Created 17 Apr 2026, 19:08:59 UTC
Sent 17 Apr 2026, 19:09:15 UTC
Report deadline 22 Apr 2026, 19:09:15 UTC
Received 17 Apr 2026, 19:27:21 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 607118
Run time 1 min 30 sec
CPU time 27 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 10,692.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 248.52 MB
Peak swap size 9.09 GB
Peak disk usage 2.66 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
22:18:47 (8208): wrapper (7.9.26016): starting
22:18:47 (8208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A31_0.pdb
QB_A07_A31_0.xml
QB_A07_A31.inpcrd
QB_A07_A31_input.yaml
QB_A07_A31.pdb
QB_A07_A31.prmtop
QB_A07_A31_sys.xml
run.bat
run.sh
22:18:51 (8208): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:18:51 (8208): 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 'C:\ProgramData\BOINC\slots\14\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 'C:\ProgramData\BOINC\slots\14\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 "C:\ProgramData\BOINC\slots\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
    self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
    self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_NO_DEVICE (100) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
22:19:54 (8208): C:/Windows/system32/cmd.exe exited; CPU time 27.000000
22:19:54 (8208): app exit status: 0x16
22:19:54 (8208): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 605965 bytes.
Dumping objects ->
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{3835287} normal block at 0x00000203C6D315D0, 48 bytes long.
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{3835276} normal block at 0x00000203C6D30AE0, 48 bytes long.
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{3835223} normal block at 0x00000203C6E80550, 180 bytes long.
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{281} normal block at 0x00000203C5222B60, 16 bytes long.
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{280} normal block at 0x00000203C521DAE0, 32 bytes long.
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{279} normal block at 0x00000203C5223240, 16 bytes long.
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{277} normal block at 0x00000203C5222980, 16 bytes long.
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{276} normal block at 0x00000203C5222F20, 16 bytes long.
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{275} normal block at 0x00000203C52231F0, 16 bytes long.
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{274} normal block at 0x00000203C52227F0, 16 bytes long.
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{273} normal block at 0x00000203C5223150, 16 bytes long.
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{272} normal block at 0x00000203C521D780, 32 bytes long.
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{271} normal block at 0x00000203C5222930, 16 bytes long.
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{253} normal block at 0x00000203C521E320, 32 bytes long.
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{60} normal block at 0x00000203C5216A40, 16 bytes long.
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{59} normal block at 0x00000203C5217080, 16 bytes long.
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{58} normal block at 0x00000203C52166D0, 16 bytes long.
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{57} normal block at 0x00000203C5216680, 16 bytes long.
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{56} normal block at 0x00000203C5216360, 16 bytes long.
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{55} normal block at 0x00000203C5216C20, 16 bytes long.
 Data: < &#192;''&#246;           > 18 C0 27 27 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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