Task 38625023

Name cdk8_A26_A32_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND1961_0
Workunit 31575344
Created 23 Apr 2026, 8:57:40 UTC
Sent 23 Apr 2026, 8:57:41 UTC
Report deadline 28 Apr 2026, 8:57:41 UTC
Received 23 Apr 2026, 9:00:17 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 395.75 MB
Peak swap size 9.23 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>
10:58:45 (28740): wrapper (7.9.26016): starting
10:58:45 (28740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A32_0.pdb
QB_A26_A32_0.xml
QB_A26_A32.inpcrd
QB_A26_A32_input.yaml
QB_A26_A32.pdb
QB_A26_A32.prmtop
QB_A26_A32_sys.xml
run.bat
run.sh
10:58:47 (28740): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:58:47 (28740): 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
10:59:07 (28740): C:/Windows/system32/cmd.exe exited; CPU time 5.453125
10:59:07 (28740): app exit status: 0x16
10:59:07 (28740): 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: 472407 bytes.
Dumping objects ->
{3835638} normal block at 0x000001A11EF0E1C0, 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 0x000001A11EF0D890, 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 0x000001A11D2F6520, 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 0x000001A11D2F64B0, 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 0x000001A11D2F6440, 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 0x000001A11EF5A080, 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 0x000001A11EF697E0, 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 0x000001A11D2ED0B0, 8 bytes long.
 Data: <  * &#161;   > 00 00 2A 1D A1 01 00 00 
{3834728} normal block at 0x000001A11EF695E0, 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 0x000001A11D2EDDD0, 8 bytes long.
 Data: <@&#181;&#246; &#161;   > 40 B5 F6 1E A1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001A11D2E11E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001A11D2E2620, 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 0x000001A11D2F76D0, 16 bytes long.
 Data: <&#184; / &#161;           > B8 08 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A11D2F6B40, 16 bytes long.
 Data: <  / &#161;           > 90 08 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001A11D2F1190, 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 0x000001A11D2F7360, 16 bytes long.
 Data: <h / &#161;           > 68 08 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A11D2F6A50, 16 bytes long.
 Data: <@ / &#161;           > 40 08 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A11D2F6A00, 16 bytes long.
 Data: <  / &#161;           > 18 08 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A11D2F74A0, 16 bytes long.
 Data: <&#240; / &#161;           > F0 07 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001A11D2F60C0, 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 0x000001A11D2F6E60, 16 bytes long.
 Data: < &#243;- &#161;           > 08 F3 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001A11D2F0D70, 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 0x000001A11D2F6E10, 16 bytes long.
 Data: <&#224;&#242;- &#161;           > E0 F2 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A11D2F6960, 16 bytes long.
 Data: <&#184;&#242;- &#161;           > B8 F2 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A11D2F7630, 16 bytes long.
 Data: < &#242;- &#161;           > 90 F2 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A11D2F6DC0, 16 bytes long.
 Data: <h&#242;- &#161;           > 68 F2 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A11D2F68C0, 16 bytes long.
 Data: <@&#242;- &#161;           > 40 F2 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A11D2F6C30, 16 bytes long.
 Data: < &#242;- &#161;           > 18 F2 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001A11D2F1430, 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 0x000001A11D2F7540, 16 bytes long.
 Data: <&#240;&#241;- &#161;           > F0 F1 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001A11D2DF1F0, 320 bytes long.
 Data: <@u/ &#161;   0 / &#161;   > 40 75 2F 1D A1 01 00 00 30 14 2F 1D A1 01 00 00 
{272} normal block at 0x000001A11D2F6D20, 16 bytes long.
 Data: <&#208; / &#161;           > D0 07 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A11D2F6FF0, 16 bytes long.
 Data: <&#168; / &#161;           > A8 07 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001A11D2F10D0, 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 0x000001A11D2F6910, 16 bytes long.
 Data: <  / &#161;           > 80 07 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001A11D2F1010, 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 0x000001A11D2F7040, 16 bytes long.
 Data: <&#200; / &#161;           > C8 06 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A11D2F6AF0, 16 bytes long.
 Data: <&#160; / &#161;           > A0 06 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A11D2F69B0, 16 bytes long.
 Data: <x / &#161;           > 78 06 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A11D2F6FA0, 16 bytes long.
 Data: <P / &#161;           > 50 06 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A11D2F67D0, 16 bytes long.
 Data: <( / &#161;           > 28 06 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001A11D2F6D70, 16 bytes long.
 Data: <  / &#161;           > 00 06 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A11D2F6820, 16 bytes long.
 Data: <&#160;a/ &#161;           > A0 61 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001A11D2F61A0, 40 bytes long.
 Data: < h/ &#161;    &#160;&#245; &#161;   > 20 68 2F 1D A1 01 00 00 80 A0 F5 1E A1 01 00 00 
{258} normal block at 0x000001A11D2F7680, 16 bytes long.
 Data: <&#224; / &#161;           > E0 05 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A11D2F6870, 16 bytes long.
 Data: <&#184; / &#161;           > B8 05 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001A11D2F0A10, 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 0x000001A11D2F7590, 16 bytes long.
 Data: <  / &#161;           > 90 05 2F 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001A11D2F0590, 992 bytes long.
 Data: < u/ &#161;     / &#161;   > 90 75 2F 1D A1 01 00 00 10 0A 2F 1D A1 01 00 00 
{90} normal block at 0x000001A11D2F0A70, 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 0x000001A11D2ED920, 16 bytes long.
 Data: < &#224;- &#161;           > 10 E0 2D 1D A1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001A11D2DE010, 40 bytes long.
 Data: < &#217;. &#161;   p / &#161;   > 20 D9 2E 1D A1 01 00 00 70 0A 2F 1D A1 01 00 00 
{67} normal block at 0x000001A11D2ED740, 16 bytes long.
 Data: < &#234;&#253;S&#247;           > 80 EA FD 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A11D2ED330, 16 bytes long.
 Data: <@&#233;&#253;S&#247;           > 40 E9 FD 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A11D2ED290, 16 bytes long.
 Data: <&#248;W&#250;S&#247;           > F8 57 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A11D2ED470, 16 bytes long.
 Data: <&#216;W&#250;S&#247;           > D8 57 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A11D2EDF60, 16 bytes long.
 Data: <P &#250;S&#247;           > 50 04 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A11D2ED2E0, 16 bytes long.
 Data: <0 &#250;S&#247;           > 30 04 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A11D2ED8D0, 16 bytes long.
 Data: <&#224; &#250;S&#247;           > E0 02 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A11D2ED060, 16 bytes long.
 Data: <  &#250;S&#247;           > 10 04 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A11D2EDF10, 16 bytes long.
 Data: <p &#250;S&#247;           > 70 04 FA 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001A11D2ED9C0, 16 bytes long.
 Data: < &#192;&#248;S&#247;           > 18 C0 F8 53 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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