Task 38616184

Name p38_2_A04_A01_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND3353_0
Workunit 31568170
Created 17 Apr 2026, 18:48:58 UTC
Sent 17 Apr 2026, 18:49:03 UTC
Report deadline 22 Apr 2026, 18:49:03 UTC
Received 17 Apr 2026, 18:55:14 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 21 sec
CPU time 1 min 18 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 575.77 MB
Peak swap size 4.94 GB
Peak disk usage 1.57 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:51:40 (11008): wrapper (7.9.26016): starting
20:51:40 (11008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A01_0.pdb
QB_A04_A01_0.xml
QB_A04_A01.inpcrd
QB_A04_A01_input.yaml
QB_A04_A01.pdb
QB_A04_A01.prmtop
QB_A04_A01_sys.xml
run.bat
run.sh
20:51:42 (11008): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:51:42 (11008): 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
20:53:28 (11008): C:/Windows/system32/cmd.exe exited; CPU time 78.453125
20:53:28 (11008): app exit status: 0x16
20:53:28 (11008): 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: 890859 bytes.
Dumping objects ->
{3835261} normal block at 0x000002042F136FF0, 48 bytes long.
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{3835250} normal block at 0x000002042F137A70, 48 bytes long.
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{3835239} normal block at 0x000002042F137AE0, 48 bytes long.
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{3835228} normal block at 0x000002042F1378B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835217} normal block at 0x000002042F1371B0, 48 bytes long.
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{3835186} normal block at 0x0000020430C9C2D0, 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 0x000002042F105B70, 8 bytes long.
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{3833947} normal block at 0x000002042F1055D0, 8 bytes long.
 Data: <&#224;2 /    > E0 32 11 2F 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002042F112730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002042F0F5BE0, 80 bytes long.
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{289} normal block at 0x000002042F114440, 16 bytes long.
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{288} normal block at 0x000002042F1141C0, 16 bytes long.
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{287} normal block at 0x000002042F10CE10, 32 bytes long.
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{286} normal block at 0x000002042F114300, 16 bytes long.
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{285} normal block at 0x000002042F113D60, 16 bytes long.
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{284} normal block at 0x000002042F1143F0, 16 bytes long.
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{283} normal block at 0x000002042F1143A0, 16 bytes long.
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{282} normal block at 0x000002042F10D790, 48 bytes long.
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{281} normal block at 0x000002042F114120, 16 bytes long.
 Data: <x[ /            > 78 5B 0F 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002042F10CA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002042F1140D0, 16 bytes long.
 Data: <P[ /            > 50 5B 0F 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002042F1146C0, 16 bytes long.
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{276} normal block at 0x000002042F113CC0, 16 bytes long.
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{275} normal block at 0x000002042F114490, 16 bytes long.
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{274} normal block at 0x000002042F113EA0, 16 bytes long.
 Data: <&#176;Z /            > B0 5A 0F 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002042F113FE0, 16 bytes long.
 Data: < Z /            > 88 5A 0F 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002042F10CD50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002042F1142B0, 16 bytes long.
 Data: <`Z /            > 60 5A 0F 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002042F0F5A60, 320 bytes long.
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{269} normal block at 0x000002042F113A40, 16 bytes long.
 Data: <&#192;I /            > C0 49 11 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002042F113B30, 16 bytes long.
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{267} normal block at 0x000002042F10C7B0, 32 bytes long.
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{266} normal block at 0x000002042F113950, 16 bytes long.
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{265} normal block at 0x000002042F10D290, 32 bytes long.
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{264} normal block at 0x000002042F113F90, 16 bytes long.
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{263} normal block at 0x000002042F113BD0, 16 bytes long.
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{262} normal block at 0x000002042F1145D0, 16 bytes long.
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{261} normal block at 0x000002042F113C70, 16 bytes long.
 Data: <@H /            > 40 48 11 2F 04 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002042F114620, 16 bytes long.
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{259} normal block at 0x000002042F113B80, 16 bytes long.
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{257} normal block at 0x000002042F113C20, 16 bytes long.
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{256} normal block at 0x000002042F10D4F0, 40 bytes long.
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{255} normal block at 0x000002042F1139A0, 16 bytes long.
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{254} normal block at 0x000002042F114030, 16 bytes long.
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{253} normal block at 0x000002042F10C6F0, 32 bytes long.
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{252} normal block at 0x000002042F114580, 16 bytes long.
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{251} normal block at 0x000002042F114780, 992 bytes long.
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{87} normal block at 0x000002042F10C390, 32 bytes long.
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{86} normal block at 0x000002042F105580, 16 bytes long.
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{85} normal block at 0x000002042F10DAA0, 40 bytes long.
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{64} normal block at 0x000002042F105C60, 16 bytes long.
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{63} normal block at 0x000002042F106110, 16 bytes long.
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{62} normal block at 0x000002042F105A80, 16 bytes long.
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{61} normal block at 0x000002042F105E40, 16 bytes long.
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{60} normal block at 0x000002042F1060C0, 16 bytes long.
 Data: <P P &#246;           > 50 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002042F105490, 16 bytes long.
 Data: <0 P &#246;           > 30 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002042F106020, 16 bytes long.
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{57} normal block at 0x000002042F105FD0, 16 bytes long.
 Data: <  P &#246;           > 10 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002042F105800, 16 bytes long.
 Data: <p P &#246;           > 70 04 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002042F105760, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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