Task 38616602

Name hif2a_2_A32_A17_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND2767_0
Workunit 31568426
Created 17 Apr 2026, 21:38:02 UTC
Sent 17 Apr 2026, 21:38:30 UTC
Report deadline 22 Apr 2026, 21:38:30 UTC
Received 17 Apr 2026, 21:43:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652091
Run time 2 min 54 sec
CPU time 24 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,457.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 285.84 MB
Peak swap size 4.62 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:40:33 (28548): wrapper (7.9.26016): starting
22:40:33 (28548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A17_0.pdb
QB_A32_A17_0.xml
QB_A32_A17.inpcrd
QB_A32_A17_input.yaml
QB_A32_A17.pdb
QB_A32_A17.prmtop
QB_A32_A17_sys.xml
run.bat
run.sh
22:40:34 (28548): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:40:34 (28548): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\3\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\3\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\3\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
22:41:30 (28548): C:/Windows/system32/cmd.exe exited; CPU time 24.093750
22:41:30 (28548): app exit status: 0x16
22:41:30 (28548): 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: 1081707 bytes.
Dumping objects ->
{3835193} normal block at 0x0000025E62D964C0, 48 bytes long.
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{3835182} normal block at 0x0000025E62D96450, 48 bytes long.
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{3835171} normal block at 0x0000025E62D96680, 48 bytes long.
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{3835160} normal block at 0x0000025E62D96990, 48 bytes long.
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{3835149} normal block at 0x0000025E62D96610, 48 bytes long.
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{3835118} normal block at 0x0000025E649BB750, 64 bytes long.
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..\api\boinc_api.cpp(309) : {3835105} normal block at 0x0000025E62D66E60, 8 bytes long.
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{3833955} normal block at 0x0000025E62D669B0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025E62D71540, 260 bytes long.
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{294} normal block at 0x0000025E62D55D50, 80 bytes long.
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{293} normal block at 0x0000025E62D72AD0, 16 bytes long.
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{291} normal block at 0x0000025E62D6C150, 32 bytes long.
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{290} normal block at 0x0000025E62D73160, 16 bytes long.
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{289} normal block at 0x0000025E62D732A0, 16 bytes long.
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{288} normal block at 0x0000025E62D72F30, 16 bytes long.
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{287} normal block at 0x0000025E62D729E0, 16 bytes long.
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{286} normal block at 0x0000025E62D6D060, 48 bytes long.
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{285} normal block at 0x0000025E62D72EE0, 16 bytes long.
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{284} normal block at 0x0000025E62D6B6D0, 32 bytes long.
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{283} normal block at 0x0000025E62D724E0, 16 bytes long.
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{281} normal block at 0x0000025E62D73110, 16 bytes long.
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{280} normal block at 0x0000025E62D72990, 16 bytes long.
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{279} normal block at 0x0000025E62D72DA0, 16 bytes long.
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{278} normal block at 0x0000025E62D72D50, 16 bytes long.
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{277} normal block at 0x0000025E62D72800, 16 bytes long.
 Data: <&#248;[&#213;b^           > F8 5B D5 62 5E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025E62D6BB50, 32 bytes long.
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{275} normal block at 0x0000025E62D72CB0, 16 bytes long.
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{274} normal block at 0x0000025E62D55BD0, 320 bytes long.
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{273} normal block at 0x0000025E62D73070, 16 bytes long.
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{272} normal block at 0x0000025E62D72940, 16 bytes long.
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{271} normal block at 0x0000025E62D6C090, 32 bytes long.
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{270} normal block at 0x0000025E62D72760, 16 bytes long.
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{269} normal block at 0x0000025E62D6BFD0, 32 bytes long.
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{268} normal block at 0x0000025E62D726C0, 16 bytes long.
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{267} normal block at 0x0000025E62D72E90, 16 bytes long.
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{266} normal block at 0x0000025E62D723A0, 16 bytes long.
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{265} normal block at 0x0000025E62D728F0, 16 bytes long.
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{264} normal block at 0x0000025E62D72E40, 16 bytes long.
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{263} normal block at 0x0000025E62D73250, 16 bytes long.
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{261} normal block at 0x0000025E62D72620, 16 bytes long.
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{260} normal block at 0x0000025E62D6D140, 40 bytes long.
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{259} normal block at 0x0000025E62D725D0, 16 bytes long.
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{258} normal block at 0x0000025E62D73020, 16 bytes long.
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{257} normal block at 0x0000025E62D6BF70, 32 bytes long.
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{256} normal block at 0x0000025E62D72FD0, 16 bytes long.
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{255} normal block at 0x0000025E62D73710, 992 bytes long.
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{91} normal block at 0x0000025E62D6B730, 32 bytes long.
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{90} normal block at 0x0000025E62D674F0, 16 bytes long.
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{89} normal block at 0x0000025E62D6D370, 40 bytes long.
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{68} normal block at 0x0000025E62D66C30, 16 bytes long.
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{67} normal block at 0x0000025E62D66D70, 16 bytes long.
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{66} normal block at 0x0000025E62D672C0, 16 bytes long.
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{65} normal block at 0x0000025E62D670E0, 16 bytes long.
 Data: <&#216;W&#194;X&#247;           > D8 57 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025E62D667D0, 16 bytes long.
 Data: <P &#194;X&#247;           > 50 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025E62D668C0, 16 bytes long.
 Data: <0 &#194;X&#247;           > 30 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025E62D673B0, 16 bytes long.
 Data: <&#224; &#194;X&#247;           > E0 02 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025E62D66B90, 16 bytes long.
 Data: <  &#194;X&#247;           > 10 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025E62D66FF0, 16 bytes long.
 Data: <p &#194;X&#247;           > 70 04 C2 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025E62D66F00, 16 bytes long.
 Data: < &#192;&#192;X&#247;           > 18 C0 C0 58 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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