Task 38624941

Name cdk8_A19_A09_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4093_0
Workunit 31575270
Created 23 Apr 2026, 8:48:39 UTC
Sent 23 Apr 2026, 8:48:49 UTC
Report deadline 28 Apr 2026, 8:48:49 UTC
Received 23 Apr 2026, 8:52:57 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 11 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 645.20 MB
Peak swap size 9.48 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>
10:51:54 (35052): wrapper (7.9.26016): starting
10:51:54 (35052): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
run.bat
run.sh
10:51:55 (35052): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:51:55 (35052): 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
10:52:15 (35052): C:/Windows/system32/cmd.exe exited; CPU time 5.656250
10:52:15 (35052): app exit status: 0x16
10:52:15 (35052): 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: 470571 bytes.
Dumping objects ->
{3835638} normal block at 0x000001B25DE7A870, 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 0x000001B25DE7AB80, 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 0x000001B25C100410, 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 0x000001B25C100640, 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 0x000001B25C1003A0, 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 0x000001B25DE63C00, 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 0x000001B25DE780E0, 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 0x000001B25C0FDA60, 8 bytes long.
 Data: <  [\&#178;   > 00 00 5B 5C B2 01 00 00 
{3834728} normal block at 0x000001B25DE798E0, 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 0x000001B25C0FDF60, 8 bytes long.
 Data: <&#192;&#221;&#231;]&#178;   > C0 DD E7 5D B2 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B25C0F10A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B25C0F1930, 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 0x000001B25C105B80, 16 bytes long.
 Data: <Hf \&#178;           > 48 66 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B25C106120, 16 bytes long.
 Data: < f \&#178;           > 20 66 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B25C1014F0, 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 0x000001B25C1053B0, 16 bytes long.
 Data: <&#248;e \&#178;           > F8 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B25C1054F0, 16 bytes long.
 Data: <&#208;e \&#178;           > D0 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B25C105B30, 16 bytes long.
 Data: <&#168;e \&#178;           > A8 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B25C105F40, 16 bytes long.
 Data: < e \&#178;           > 80 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B25C100870, 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 0x000001B25C106260, 16 bytes long.
 Data: < &#243; \&#178;           > 08 F3 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B25C100F50, 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 0x000001B25C105F90, 16 bytes long.
 Data: <&#224;&#242; \&#178;           > E0 F2 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B25C105EF0, 16 bytes long.
 Data: <&#184;&#242; \&#178;           > B8 F2 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B25C106080, 16 bytes long.
 Data: < &#242; \&#178;           > 90 F2 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B25C105630, 16 bytes long.
 Data: <h&#242; \&#178;           > 68 F2 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B25C1057C0, 16 bytes long.
 Data: <@&#242; \&#178;           > 40 F2 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B25C105EA0, 16 bytes long.
 Data: < &#242; \&#178;           > 18 F2 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B25C100DD0, 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 0x000001B25C1056D0, 16 bytes long.
 Data: <&#240;&#241; \&#178;           > F0 F1 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B25C0EF1F0, 320 bytes long.
 Data: <&#208;V \&#178;   &#208;  \&#178;   > D0 56 10 5C B2 01 00 00 D0 0D 10 5C B2 01 00 00 
{272} normal block at 0x000001B25C105E00, 16 bytes long.
 Data: <`e \&#178;           > 60 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B25C1061C0, 16 bytes long.
 Data: <8e \&#178;           > 38 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B25C100CB0, 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 0x000001B25C105C70, 16 bytes long.
 Data: < e \&#178;           > 10 65 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B25C100D70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001B25C105DB0, 16 bytes long.
 Data: <Xd \&#178;           > 58 64 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B25C1059F0, 16 bytes long.
 Data: <0d \&#178;           > 30 64 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B25C105860, 16 bytes long.
 Data: < d \&#178;           > 08 64 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B25C105E50, 16 bytes long.
 Data: <&#224;c \&#178;           > E0 63 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B25C105590, 16 bytes long.
 Data: <&#184;c \&#178;           > B8 63 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B25C105CC0, 16 bytes long.
 Data: < c \&#178;           > 90 63 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B25C105A90, 16 bytes long.
 Data: <&#240;  \&#178;           > F0 04 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001B25C1004F0, 40 bytes long.
 Data: < Z \&#178;    <&#230;]&#178;   > 90 5A 10 5C B2 01 00 00 00 3C E6 5D B2 01 00 00 
{258} normal block at 0x000001B25C105950, 16 bytes long.
 Data: <pc \&#178;           > 70 63 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B25C105D60, 16 bytes long.
 Data: <Hc \&#178;           > 48 63 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001B25C101610, 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 0x000001B25C105C20, 16 bytes long.
 Data: < c \&#178;           > 20 63 10 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001B25C106320, 992 bytes long.
 Data: < \ \&#178;      \&#178;   > 20 5C 10 5C B2 01 00 00 10 16 10 5C B2 01 00 00 
{90} normal block at 0x000001B25C1017F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001B25C0FD060, 16 bytes long.
 Data: <&#224;&#219; \&#178;           > E0 DB 0E 5C B2 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001B25C0EDBE0, 40 bytes long.
 Data: <`&#208; \&#178;   &#240;  \&#178;   > 60 D0 0F 5C B2 01 00 00 F0 17 10 5C B2 01 00 00 
{67} normal block at 0x000001B25C0FDF10, 16 bytes long.
 Data: < &#234;<&#250;&#246;           > 80 EA 3C FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B25C0FDC90, 16 bytes long.
 Data: <@&#233;<&#250;&#246;           > 40 E9 3C FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B25C0FD650, 16 bytes long.
 Data: <&#248;W9&#250;&#246;           > F8 57 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B25C0FD970, 16 bytes long.
 Data: <&#216;W9&#250;&#246;           > D8 57 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B25C0FD290, 16 bytes long.
 Data: <P 9&#250;&#246;           > 50 04 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B25C0FD470, 16 bytes long.
 Data: <0 9&#250;&#246;           > 30 04 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B25C0FDDD0, 16 bytes long.
 Data: <&#224; 9&#250;&#246;           > E0 02 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B25C0FDEC0, 16 bytes long.
 Data: <  9&#250;&#246;           > 10 04 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B25C0FD6F0, 16 bytes long.
 Data: <p 9&#250;&#246;           > 70 04 39 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001B25C0FD920, 16 bytes long.
 Data: < &#192;7&#250;&#246;           > 18 C0 37 FA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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