Task 38615962

Name MCL1_A19_A25_r0_3-QUICO_ATM_OpenFF_MCL1-1-6-RND9315_2
Workunit 31567259
Created 17 Apr 2026, 17:57:03 UTC
Sent 17 Apr 2026, 18:03:17 UTC
Report deadline 22 Apr 2026, 18:03:17 UTC
Received 17 Apr 2026, 18:14:46 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652086
Run time 2 min 38 sec
CPU time 42 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 11,856.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 221.88 MB
Peak swap size 4.55 GB
Peak disk usage 1.46 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:11:51 (1344): wrapper (7.9.26016): starting
20:11:51 (1344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A25_0.pdb
QB_A19_A25_0.xml
QB_A19_A25.inpcrd
QB_A19_A25_input.yaml
QB_A19_A25.pdb
QB_A19_A25.prmtop
QB_A19_A25_sys.xml
run.bat
run.sh
20:11:52 (1344): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:11:52 (1344): 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\13\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\13\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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\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\13\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\13\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\13\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\13\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_INVALID_VALUE (1) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
20:12:55 (1344): C:/Windows/system32/cmd.exe exited; CPU time 42.750000
20:12:55 (1344): app exit status: 0x16
20:12:55 (1344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 605213 bytes.
Dumping objects ->
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{3835250} normal block at 0x0000013C781A5AB0, 48 bytes long.
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{3835239} normal block at 0x0000013C781A58F0, 48 bytes long.
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{3835228} normal block at 0x0000013C781A5880, 48 bytes long.
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{3835217} normal block at 0x0000013C781A51F0, 48 bytes long.
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{3835186} normal block at 0x0000013C79CCBAC0, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835173} normal block at 0x0000013C78175C90, 8 bytes long.
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{3833947} normal block at 0x0000013C78175920, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000013C78180AF0, 260 bytes long.
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{290} normal block at 0x0000013C78165BE0, 80 bytes long.
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{289} normal block at 0x0000013C78181F90, 16 bytes long.
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{288} normal block at 0x0000013C78181DB0, 16 bytes long.
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{287} normal block at 0x0000013C7817C4E0, 32 bytes long.
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{286} normal block at 0x0000013C78181F40, 16 bytes long.
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{285} normal block at 0x0000013C78182530, 16 bytes long.
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{284} normal block at 0x0000013C78182440, 16 bytes long.
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{283} normal block at 0x0000013C78181CC0, 16 bytes long.
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{282} normal block at 0x0000013C7817D600, 48 bytes long.
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{281} normal block at 0x0000013C781828A0, 16 bytes long.
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{280} normal block at 0x0000013C7817D080, 32 bytes long.
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{279} normal block at 0x0000013C78182800, 16 bytes long.
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{277} normal block at 0x0000013C78181BD0, 16 bytes long.
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{276} normal block at 0x0000013C781827B0, 16 bytes long.
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{275} normal block at 0x0000013C78181D60, 16 bytes long.
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{274} normal block at 0x0000013C78181C70, 16 bytes long.
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{273} normal block at 0x0000013C781823F0, 16 bytes long.
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{272} normal block at 0x0000013C7817C660, 32 bytes long.
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{271} normal block at 0x0000013C781823A0, 16 bytes long.
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{270} normal block at 0x0000013C78165A60, 320 bytes long.
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{269} normal block at 0x0000013C78182580, 16 bytes long.
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{268} normal block at 0x0000013C78181C20, 16 bytes long.
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{267} normal block at 0x0000013C7817CCC0, 32 bytes long.
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{266} normal block at 0x0000013C78182120, 16 bytes long.
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{264} normal block at 0x0000013C78182710, 16 bytes long.
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{261} normal block at 0x0000013C78182760, 16 bytes long.
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{260} normal block at 0x0000013C78181EA0, 16 bytes long.
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{259} normal block at 0x0000013C781822B0, 16 bytes long.
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{257} normal block at 0x0000013C78182080, 16 bytes long.
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{256} normal block at 0x0000013C7817D9F0, 40 bytes long.
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{255} normal block at 0x0000013C78181D10, 16 bytes long.
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{254} normal block at 0x0000013C78182260, 16 bytes long.
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{253} normal block at 0x0000013C7817C540, 32 bytes long.
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{252} normal block at 0x0000013C78182210, 16 bytes long.
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{87} normal block at 0x0000013C7817D1A0, 32 bytes long.
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{86} normal block at 0x0000013C78175A60, 16 bytes long.
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{63} normal block at 0x0000013C78175880, 16 bytes long.
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{60} normal block at 0x0000013C78175740, 16 bytes long.
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{57} normal block at 0x0000013C78175600, 16 bytes long.
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{56} normal block at 0x0000013C78175830, 16 bytes long.
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{55} normal block at 0x0000013C78175AB0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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