Task 38625066

Name cdk8_A31_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND5813_0
Workunit 31575379
Created 23 Apr 2026, 9:02:16 UTC
Sent 23 Apr 2026, 9:02:23 UTC
Report deadline 28 Apr 2026, 9:02:23 UTC
Received 23 Apr 2026, 9:08:34 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 637617
Run time 1 min 16 sec
CPU time 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,499.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 812.14 MB
Peak swap size 9.65 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:07:02 (30108): wrapper (7.9.26016): starting
11:07:02 (30108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
11:07:04 (30108): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:07:04 (30108): 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 'X:\BOINC_Data\02_9002\slots\0\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 'X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\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
11:07:24 (30108): C:/Windows/system32/cmd.exe exited; CPU time 5.500000
11:07:24 (30108): app exit status: 0x16
11:07:24 (30108): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 bytes in 8 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: 469227 bytes.
Dumping objects ->
{3835638} normal block at 0x0000015D2FA3C170, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000015D2FA3C330, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000015D2DBC67B0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000015D2DBC6740, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000015D2DBC6270, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000015D2FA29B80, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000015D2FA39AE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835549} normal block at 0x0000015D2DBBF220, 8 bytes long.
 Data: <  $.]   > 00 00 24 2E 5D 01 00 00 
{3834728} normal block at 0x0000015D2FA399E0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000015D2DBBE960, 8 bytes long.
 Data: <  &#155;/]   > 10 0D 9B 2F 5D 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000015D2DBB3A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015D2DBAE2C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000015D2DBC6BC0, 16 bytes long.
 Data: <h}&#188;-]           > 68 7D BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000015D2DBC6E90, 16 bytes long.
 Data: <@}&#188;-]           > 40 7D BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015D2DBC2C30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000015D2DBC7570, 16 bytes long.
 Data: < }&#188;-]           > 18 7D BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015D2DBC72F0, 16 bytes long.
 Data: <&#240;|&#188;-]           > F0 7C BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015D2DBC74D0, 16 bytes long.
 Data: <&#200;|&#188;-]           > C8 7C BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015D2DBC6B70, 16 bytes long.
 Data: <&#160;|&#188;-]           > A0 7C BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015D2DBC6350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000015D2DBC6C60, 16 bytes long.
 Data: <  &#187;-]           > 18 1D BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015D2DBC2AB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000015D2DBC7980, 16 bytes long.
 Data: <&#240; &#187;-]           > F0 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015D2DBC6DA0, 16 bytes long.
 Data: <&#200; &#187;-]           > C8 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015D2DBC6FD0, 16 bytes long.
 Data: <&#160; &#187;-]           > A0 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015D2DBC6C10, 16 bytes long.
 Data: <x &#187;-]           > 78 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000015D2DBC71B0, 16 bytes long.
 Data: <P &#187;-]           > 50 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015D2DBC6B20, 16 bytes long.
 Data: <( &#187;-]           > 28 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015D2DBC2870, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000015D2DBC6DF0, 16 bytes long.
 Data: <  &#187;-]           > 00 1C BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015D2DBB1C00, 320 bytes long.
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{272} normal block at 0x0000015D2DBC6D50, 16 bytes long.
 Data: < |&#188;-]           > 80 7C BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015D2DBC6E40, 16 bytes long.
 Data: <X|&#188;-]           > 58 7C BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015D2DBC2570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000015D2DBC7160, 16 bytes long.
 Data: <0|&#188;-]           > 30 7C BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015D2DBC2CF0, 32 bytes long.
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{267} normal block at 0x0000015D2DBC7890, 16 bytes long.
 Data: <x{&#188;-]           > 78 7B BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015D2DBC7520, 16 bytes long.
 Data: <P{&#188;-]           > 50 7B BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000015D2DBC79D0, 16 bytes long.
 Data: <({&#188;-]           > 28 7B BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015D2DBC7110, 16 bytes long.
 Data: < {&#188;-]           > 00 7B BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015D2DBC6AD0, 16 bytes long.
 Data: <&#216;z&#188;-]           > D8 7A BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000015D2DBC70C0, 16 bytes long.
 Data: <&#176;z&#188;-]           > B0 7A BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000015D2DBC7840, 16 bytes long.
 Data: <&#224;b&#188;-]           > E0 62 BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015D2DBC62E0, 40 bytes long.
 Data: <@x&#188;-]    &#155;&#162;/]   > 40 78 BC 2D 5D 01 00 00 80 9B A2 2F 5D 01 00 00 
{258} normal block at 0x0000015D2DBC6A80, 16 bytes long.
 Data: < z&#188;-]           > 90 7A BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015D2DBC7480, 16 bytes long.
 Data: <hz&#188;-]           > 68 7A BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000015D2DBC22D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000015D2DBC7250, 16 bytes long.
 Data: <@z&#188;-]           > 40 7A BC 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000015D2DBC7A40, 992 bytes long.
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{90} normal block at 0x0000015D2DBC2450, 32 bytes long.
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{89} normal block at 0x0000015D2DBBF6D0, 16 bytes long.
 Data: <0-&#187;-]           > 30 2D BB 2D 5D 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000015D2DBB2D30, 40 bytes long.
 Data: <&#208;&#246;&#187;-]   P$&#188;-]   > D0 F6 BB 2D 5D 01 00 00 50 24 BC 2D 5D 01 00 00 
{67} normal block at 0x0000015D2DBBF360, 16 bytes long.
 Data: < &#234;&	&#246;           > 80 EA 26 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000015D2DBBF040, 16 bytes long.
 Data: <@&#233;&	&#246;           > 40 E9 26 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000015D2DBBF1D0, 16 bytes long.
 Data: <&#248;W#	&#246;           > F8 57 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000015D2DBBF810, 16 bytes long.
 Data: <&#216;W#	&#246;           > D8 57 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000015D2DBBEB40, 16 bytes long.
 Data: <P #	&#246;           > 50 04 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000015D2DBBEAF0, 16 bytes long.
 Data: <0 #	&#246;           > 30 04 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000015D2DBBF0E0, 16 bytes long.
 Data: <&#224; #	&#246;           > E0 02 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000015D2DBBF720, 16 bytes long.
 Data: <  #	&#246;           > 10 04 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000015D2DBBED70, 16 bytes long.
 Data: <p #	&#246;           > 70 04 23 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000015D2DBBEAA0, 16 bytes long.
 Data: < &#192;!	&#246;           > 18 C0 21 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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