Task 38625354

Name MCL1_A15_A23_r0_5-QUICO_ATM_OpenFF_MCL1-5-6-RND4611_0
Workunit 31575588
Created 23 Apr 2026, 14:57:00 UTC
Sent 23 Apr 2026, 14:57:04 UTC
Report deadline 28 Apr 2026, 14:57:04 UTC
Received 23 Apr 2026, 15:01:31 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 15 sec
CPU time 2 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 252.02 MB
Peak swap size 9.08 GB
Peak disk usage 1.54 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>
16:59:32 (67964): wrapper (7.9.26016): starting
16:59:32 (67964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A23_0.pdb
QB_A15_A23_0.xml
QB_A15_A23.inpcrd
QB_A15_A23_input.yaml
QB_A15_A23.pdb
QB_A15_A23.prmtop
QB_A15_A23_sys.xml
run.bat
run.sh
16:59:33 (67964): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:59:33 (67964): 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
16:59:53 (67964): C:/Windows/system32/cmd.exe exited; CPU time 2.578125
16:59:53 (67964): app exit status: 0x16
16:59:53 (67964): 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: 500709 bytes.
Dumping objects ->
{3835638} normal block at 0x000002448A399D70, 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 0x000002448A399F30, 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 0x00000244885E4880, 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 0x00000244885E4C00, 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 0x00000244885E4B90, 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 0x000002448A384C80, 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 0x000002448A398CE0, 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 0x00000244885DD2C0, 8 bytes long.
 Data: <  &#156; D   > 00 00 9C 88 44 02 00 00 
{3834728} normal block at 0x000002448A398AE0, 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 0x00000244885DDDB0, 8 bytes long.
 Data: < 6>&#138;D   > 00 36 3E 8A 44 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000244885D1660, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000244885CEB10, 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 0x00000244885E61A0, 16 bytes long.
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{291} normal block at 0x00000244885E5FC0, 16 bytes long.
 Data: < f^ D           > 00 66 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000244885E13B0, 32 bytes long.
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{289} normal block at 0x00000244885E5E30, 16 bytes long.
 Data: <&#216;e^ D           > D8 65 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000244885E5DE0, 16 bytes long.
 Data: <&#176;e^ D           > B0 65 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000244885E59D0, 16 bytes long.
 Data: < e^ D           > 88 65 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000244885E5430, 16 bytes long.
 Data: <`e^ D           > 60 65 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000244885E4DC0, 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 0x00000244885E6100, 16 bytes long.
 Data: <&#248; ] D           > F8 01 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000244885E0F90, 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 0x00000244885E57A0, 16 bytes long.
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{280} normal block at 0x00000244885E5840, 16 bytes long.
 Data: <&#168; ] D           > A8 01 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000244885E5F70, 16 bytes long.
 Data: <  ] D           > 80 01 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000244885E5980, 16 bytes long.
 Data: <X ] D           > 58 01 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000244885E5750, 16 bytes long.
 Data: <0 ] D           > 30 01 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000244885E5ED0, 16 bytes long.
 Data: <  ] D           > 08 01 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000244885E0C90, 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 0x00000244885E53E0, 16 bytes long.
 Data: <&#224; ] D           > E0 00 5D 88 44 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000244885D00E0, 320 bytes long.
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{272} normal block at 0x00000244885E5930, 16 bytes long.
 Data: <@e^ D           > 40 65 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000244885E5700, 16 bytes long.
 Data: < e^ D           > 18 65 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000244885E1650, 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 0x00000244885E5C00, 16 bytes long.
 Data: <&#240;d^ D           > F0 64 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000244885E15F0, 32 bytes long.
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{267} normal block at 0x00000244885E56B0, 16 bytes long.
 Data: <8d^ D           > 38 64 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000244885E5660, 16 bytes long.
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{265} normal block at 0x00000244885E5D90, 16 bytes long.
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{264} normal block at 0x00000244885E5F20, 16 bytes long.
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{263} normal block at 0x00000244885E58E0, 16 bytes long.
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{262} normal block at 0x00000244885E5CF0, 16 bytes long.
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{260} normal block at 0x00000244885E6060, 16 bytes long.
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{259} normal block at 0x00000244885E48F0, 40 bytes long.
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{258} normal block at 0x00000244885E5390, 16 bytes long.
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{257} normal block at 0x00000244885E61F0, 16 bytes long.
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{256} normal block at 0x00000244885E0810, 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 0x00000244885E6240, 16 bytes long.
 Data: < c^ D           > 00 63 5E 88 44 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000244885E6300, 992 bytes long.
 Data: <@b^ D     ^ D   > 40 62 5E 88 44 02 00 00 10 08 5E 88 44 02 00 00 
{90} normal block at 0x00000244885E1230, 32 bytes long.
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{89} normal block at 0x00000244885DD450, 16 bytes long.
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{88} normal block at 0x00000244885CFE70, 40 bytes long.
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{67} normal block at 0x00000244885DD630, 16 bytes long.
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{66} normal block at 0x00000244885DCFF0, 16 bytes long.
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{65} normal block at 0x00000244885DD130, 16 bytes long.
 Data: <&#248;W&#204;&#156;&#247;           > F8 57 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000244885DD8B0, 16 bytes long.
 Data: <&#216;W&#204;&#156;&#247;           > D8 57 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000244885DD810, 16 bytes long.
 Data: <P &#204;&#156;&#247;           > 50 04 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000244885DD3B0, 16 bytes long.
 Data: <0 &#204;&#156;&#247;           > 30 04 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000244885DD360, 16 bytes long.
 Data: <&#224; &#204;&#156;&#247;           > E0 02 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000244885DD7C0, 16 bytes long.
 Data: <  &#204;&#156;&#247;           > 10 04 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000244885DD6D0, 16 bytes long.
 Data: <p &#204;&#156;&#247;           > 70 04 CC 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000244885DD900, 16 bytes long.
 Data: < &#192;&#202;&#156;&#247;           > 18 C0 CA 9C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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