Task 38616203

Name hif2a_A28_A08_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND1596_0
Workunit 31568177
Created 17 Apr 2026, 18:55:08 UTC
Sent 17 Apr 2026, 18:55:14 UTC
Report deadline 22 Apr 2026, 18:55:14 UTC
Received 17 Apr 2026, 18:59:31 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 33 sec
CPU time 33 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 210.77 MB
Peak swap size 4.54 GB
Peak disk usage 2.78 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:57:06 (2732): wrapper (7.9.26016): starting
20:57:06 (2732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A08_0.pdb
QB_A28_A08_0.xml
QB_A28_A08.inpcrd
QB_A28_A08_input.yaml
QB_A28_A08.pdb
QB_A28_A08.prmtop
QB_A28_A08_sys.xml
run.bat
run.sh
20:57:08 (2732): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:57:08 (2732): 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
20:58:05 (2732): C:/Windows/system32/cmd.exe exited; CPU time 33.625000
20:58:05 (2732): app exit status: 0x16
20:58:05 (2732): 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: 624711 bytes.
Dumping objects ->
{3835261} normal block at 0x000002D2A14173E0, 48 bytes long.
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{3835250} normal block at 0x000002D2A14170D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002D2A1417060, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835228} normal block at 0x000002D2A1416F80, 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 0x000002D2A1417370, 48 bytes long.
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{3835186} normal block at 0x000002D2A2F8CA50, 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 0x000002D2A13E5D00, 8 bytes long.
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{3833947} normal block at 0x000002D2A13E5CB0, 8 bytes long.
 Data: <&#224;2? &#210;   > E0 32 3F A1 D2 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002D2A13F2730, 260 bytes long.
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{290} normal block at 0x000002D2A13D5BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002D2A13F44E0, 16 bytes long.
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{288} normal block at 0x000002D2A13F3C70, 16 bytes long.
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{287} normal block at 0x000002D2A13ED290, 32 bytes long.
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{286} normal block at 0x000002D2A13F4490, 16 bytes long.
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{285} normal block at 0x000002D2A13F3C20, 16 bytes long.
 Data: <0J? &#210;           > 30 4A 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D2A13F3E50, 16 bytes long.
 Data: < J? &#210;           > 08 4A 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D2A13F3BD0, 16 bytes long.
 Data: <&#224;I? &#210;           > E0 49 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D2A13ED480, 48 bytes long.
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{281} normal block at 0x000002D2A13F3DB0, 16 bytes long.
 Data: <x[= &#210;           > 78 5B 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002D2A13EC6F0, 32 bytes long.
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{279} normal block at 0x000002D2A13F3FE0, 16 bytes long.
 Data: <P[= &#210;           > 50 5B 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D2A13F43F0, 16 bytes long.
 Data: <([= &#210;           > 28 5B 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D2A13F3810, 16 bytes long.
 Data: < [= &#210;           > 00 5B 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002D2A13F4440, 16 bytes long.
 Data: <&#216;Z= &#210;           > D8 5A 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D2A13F4030, 16 bytes long.
 Data: <&#176;Z= &#210;           > B0 5A 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002D2A13F43A0, 16 bytes long.
 Data: < Z= &#210;           > 88 5A 3D A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D2A13EC390, 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 0x000002D2A13F4260, 16 bytes long.
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{270} normal block at 0x000002D2A13D5A60, 320 bytes long.
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{269} normal block at 0x000002D2A13F37C0, 16 bytes long.
 Data: <&#192;I? &#210;           > C0 49 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D2A13F4300, 16 bytes long.
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{267} normal block at 0x000002D2A13EC3F0, 32 bytes long.
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{266} normal block at 0x000002D2A13F4210, 16 bytes long.
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{265} normal block at 0x000002D2A13EC5D0, 32 bytes long.
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{264} normal block at 0x000002D2A13F4120, 16 bytes long.
 Data: <&#184;H? &#210;           > B8 48 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D2A13F46C0, 16 bytes long.
 Data: < H? &#210;           > 90 48 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D2A13F45D0, 16 bytes long.
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{261} normal block at 0x000002D2A13F42B0, 16 bytes long.
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{260} normal block at 0x000002D2A13F4170, 16 bytes long.
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{259} normal block at 0x000002D2A13F41C0, 16 bytes long.
 Data: <&#240;G? &#210;           > F0 47 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002D2A13F40D0, 16 bytes long.
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{256} normal block at 0x000002D2A13EDAA0, 40 bytes long.
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{255} normal block at 0x000002D2A13F4350, 16 bytes long.
 Data: <&#208;G? &#210;           > D0 47 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002D2A13F4580, 16 bytes long.
 Data: <&#168;G? &#210;           > A8 47 3F A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002D2A13ECAB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002D2A13F4530, 16 bytes long.
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{251} normal block at 0x000002D2A13F4780, 992 bytes long.
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{87} normal block at 0x000002D2A13EC4B0, 32 bytes long.
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{86} normal block at 0x000002D2A13E5F80, 16 bytes long.
 Data: < &#216;> &#210;           > 00 D8 3E A1 D2 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002D2A13ED800, 40 bytes long.
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{64} normal block at 0x000002D2A13E5C10, 16 bytes long.
 Data: < &#234;S &#246;           > 80 EA 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002D2A13E5BC0, 16 bytes long.
 Data: <@&#233;S &#246;           > 40 E9 53 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002D2A13E52B0, 16 bytes long.
 Data: <&#248;WP &#246;           > F8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002D2A13E5490, 16 bytes long.
 Data: <&#216;WP &#246;           > D8 57 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002D2A13E5850, 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 0x000002D2A13E5B70, 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 0x000002D2A13E6020, 16 bytes long.
 Data: <&#224; P &#246;           > E0 02 50 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002D2A13E53F0, 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 0x000002D2A13E5760, 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 0x000002D2A13E56C0, 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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