Task 38616064

Name JNK1_A18_A21_r0_5-QUICO_ATM_OpenFF_JNK1-2-6-RND8698_1
Workunit 31568015
Created 17 Apr 2026, 18:18:52 UTC
Sent 17 Apr 2026, 18:19:53 UTC
Report deadline 22 Apr 2026, 18:19:53 UTC
Received 17 Apr 2026, 18:34:35 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652086
Run time 3 min 26 sec
CPU time 1 min 19 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 438.99 MB
Peak swap size 4.77 GB
Peak disk usage 1.47 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:30:55 (2744): wrapper (7.9.26016): starting
20:30:55 (2744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A21_0.pdb
QB_A18_A21_0.xml
QB_A18_A21.inpcrd
QB_A18_A21_input.yaml
QB_A18_A21.pdb
QB_A18_A21.prmtop
QB_A18_A21_sys.xml
run.bat
run.sh
20:30:58 (2744): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:30:58 (2744): 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
20:32:44 (2744): C:/Windows/system32/cmd.exe exited; CPU time 79.078125
20:32:44 (2744): app exit status: 0x16
20:32:44 (2744): 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: 896259 bytes.
Dumping objects ->
{3835261} normal block at 0x0000025E00FE5800, 48 bytes long.
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{3835250} normal block at 0x0000025E00FE5870, 48 bytes long.
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{3835239} normal block at 0x0000025E00FE52C0, 48 bytes long.
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{3835228} normal block at 0x0000025E00FE51E0, 48 bytes long.
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{3835217} normal block at 0x0000025E00FE5330, 48 bytes long.
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{3835186} normal block at 0x0000025E02C5B140, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835173} normal block at 0x0000025E00FB54F0, 8 bytes long.
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{3833947} normal block at 0x0000025E00FB6120, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000025E00FC0AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025E00FA5BE0, 80 bytes long.
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{289} normal block at 0x0000025E00FC2110, 16 bytes long.
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{288} normal block at 0x0000025E00FC2700, 16 bytes long.
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{287} normal block at 0x0000025E00FBC4C0, 32 bytes long.
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{286} normal block at 0x0000025E00FC27A0, 16 bytes long.
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{285} normal block at 0x0000025E00FC2A70, 16 bytes long.
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{284} normal block at 0x0000025E00FC20C0, 16 bytes long.
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{283} normal block at 0x0000025E00FC26B0, 16 bytes long.
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{282} normal block at 0x0000025E00FBD880, 48 bytes long.
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{281} normal block at 0x0000025E00FC1BC0, 16 bytes long.
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{280} normal block at 0x0000025E00FBCD00, 32 bytes long.
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{279} normal block at 0x0000025E00FC2A20, 16 bytes long.
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{277} normal block at 0x0000025E00FC22A0, 16 bytes long.
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{276} normal block at 0x0000025E00FC2020, 16 bytes long.
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{275} normal block at 0x0000025E00FC29D0, 16 bytes long.
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{274} normal block at 0x0000025E00FC24D0, 16 bytes long.
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{273} normal block at 0x0000025E00FC2660, 16 bytes long.
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{272} normal block at 0x0000025E00FBCBE0, 32 bytes long.
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{271} normal block at 0x0000025E00FC2250, 16 bytes long.
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{270} normal block at 0x0000025E00FA5A60, 320 bytes long.
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{269} normal block at 0x0000025E00FC2070, 16 bytes long.
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{268} normal block at 0x0000025E00FC2610, 16 bytes long.
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{267} normal block at 0x0000025E00FBC520, 32 bytes long.
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{266} normal block at 0x0000025E00FC1C60, 16 bytes long.
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{265} normal block at 0x0000025E00FBC9A0, 32 bytes long.
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{264} normal block at 0x0000025E00FC28E0, 16 bytes long.
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{263} normal block at 0x0000025E00FC2980, 16 bytes long.
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{262} normal block at 0x0000025E00FC1FD0, 16 bytes long.
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{261} normal block at 0x0000025E00FC2890, 16 bytes long.
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{260} normal block at 0x0000025E00FC1F80, 16 bytes long.
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{259} normal block at 0x0000025E00FC2AC0, 16 bytes long.
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{257} normal block at 0x0000025E00FC25C0, 16 bytes long.
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{256} normal block at 0x0000025E00FBD6C0, 40 bytes long.
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{255} normal block at 0x0000025E00FC1F30, 16 bytes long.
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{254} normal block at 0x0000025E00FC1E40, 16 bytes long.
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{253} normal block at 0x0000025E00FBCDC0, 32 bytes long.
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{252} normal block at 0x0000025E00FC2200, 16 bytes long.
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{251} normal block at 0x0000025E00FC2B30, 992 bytes long.
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{87} normal block at 0x0000025E00FBCCA0, 32 bytes long.
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{86} normal block at 0x0000025E00FB57C0, 16 bytes long.
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{85} normal block at 0x0000025E00FBDAB0, 40 bytes long.
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{64} normal block at 0x0000025E00FB5D10, 16 bytes long.
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{63} normal block at 0x0000025E00FB5900, 16 bytes long.
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{62} normal block at 0x0000025E00FB58B0, 16 bytes long.
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{61} normal block at 0x0000025E00FB55E0, 16 bytes long.
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{60} normal block at 0x0000025E00FB6030, 16 bytes long.
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{59} normal block at 0x0000025E00FB5A40, 16 bytes long.
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{58} normal block at 0x0000025E00FB5E00, 16 bytes long.
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{57} normal block at 0x0000025E00FB6080, 16 bytes long.
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{56} normal block at 0x0000025E00FB5590, 16 bytes long.
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{55} normal block at 0x0000025E00FB5540, 16 bytes long.
 Data: < &#192;N &#246;           > 18 C0 4E 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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