Task 38606572

Name MCL1_A24_A14_r0_3-QUICO_ATM_OpenFF_MCL1-0-6-RND3818_0
Workunit 31560350
Created 14 Apr 2026, 8:09:13 UTC
Sent 14 Apr 2026, 8:09:39 UTC
Report deadline 19 Apr 2026, 8:09:39 UTC
Received 14 Apr 2026, 9:06:57 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 605003
Run time 2 min 28 sec
CPU time 1 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 51.41 MB
Peak swap size 11.44 GB
Peak disk usage 1.43 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:12:18 (37648): wrapper (7.9.26016): starting
10:12:21 (37648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
10:12:26 (37648): Library/usr/bin/tar.exe exited; CPU time 0.046875
10:12:27 (37648): 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:\Boinc\005\slots\6\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:\Boinc\005\slots\6\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:\Boinc\005\slots\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\6\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:\Boinc\005\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\6\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:\Boinc\005\slots\6\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\6\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 3
10:17:14 (37648): C:/Windows/system32/cmd.exe exited; CPU time 8.890625
10:17:14 (37648): app exit status: 0x16
10:17:14 (37648): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 5653859 bytes.
Dumping objects ->
{3837286} normal block at 0x000002437F8C4D40, 48 bytes long.
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{3837275} normal block at 0x0000024301712040, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837264} normal block at 0x00000243017117A0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3837253} normal block at 0x0000024301711980, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837242} normal block at 0x0000024301711200, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837211} normal block at 0x000002437F8C4A30, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837200} normal block at 0x000002437F92A080, 140 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) : {3837196} normal block at 0x000002437F8BD4C0, 8 bytes long.
 Data: <  &#221; C   > 00 00 DD 7F 43 02 00 00 
{3835676} normal block at 0x000002437F929790, 140 bytes long.
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{3833967} normal block at 0x000002437F8BD560, 8 bytes long.
 Data: <&#160;&#215;&#138; C   > A0 D7 8A 7F 43 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002437F8B1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002437F8B2340, 80 bytes long.
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{299} normal block at 0x000002437F8C55A0, 16 bytes long.
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{298} normal block at 0x000002437F8C5AA0, 16 bytes long.
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{297} normal block at 0x000002437F8C13C0, 32 bytes long.
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{296} normal block at 0x000002437F8C5550, 16 bytes long.
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{295} normal block at 0x000002437F8C5500, 16 bytes long.
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{294} normal block at 0x000002437F8C55F0, 16 bytes long.
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{293} normal block at 0x000002437F8C5D20, 16 bytes long.
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{292} normal block at 0x000002437F8C4BF0, 48 bytes long.
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{291} normal block at 0x000002437F8C5410, 16 bytes long.
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{290} normal block at 0x000002437F8C0BE0, 32 bytes long.
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{289} normal block at 0x000002437F8C6360, 16 bytes long.
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{287} normal block at 0x000002437F8C5960, 16 bytes long.
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{286} normal block at 0x000002437F8C6310, 16 bytes long.
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{285} normal block at 0x000002437F8C5CD0, 16 bytes long.
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{284} normal block at 0x000002437F8C5E60, 16 bytes long.
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{283} normal block at 0x000002437F8C61D0, 16 bytes long.
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{282} normal block at 0x000002437F8C0B20, 32 bytes long.
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{281} normal block at 0x000002437F8C6090, 16 bytes long.
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{280} normal block at 0x000002437F8B06C0, 320 bytes long.
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{279} normal block at 0x000002437F8C5870, 16 bytes long.
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{278} normal block at 0x000002437F8C5C30, 16 bytes long.
 Data: <&#232;e&#140; C           > E8 65 8C 7F 43 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002437F8C09A0, 32 bytes long.
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{276} normal block at 0x000002437F8C58C0, 16 bytes long.
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{275} normal block at 0x000002437F8C1360, 32 bytes long.
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{274} normal block at 0x000002437F8C57D0, 16 bytes long.
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{273} normal block at 0x000002437F8C6180, 16 bytes long.
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{272} normal block at 0x000002437F8C60E0, 16 bytes long.
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{271} normal block at 0x000002437F8C5FF0, 16 bytes long.
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{270} normal block at 0x000002437F8C6270, 16 bytes long.
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{269} normal block at 0x000002437F8C5F50, 16 bytes long.
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{267} normal block at 0x000002437F8C5910, 16 bytes long.
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{266} normal block at 0x000002437F8C4E90, 40 bytes long.
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{265} normal block at 0x000002437F8C5460, 16 bytes long.
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{264} normal block at 0x000002437F8C6220, 16 bytes long.
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{263} normal block at 0x000002437F8C0A60, 32 bytes long.
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{262} normal block at 0x000002437F8C5BE0, 16 bytes long.
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{261} normal block at 0x000002437F8C63D0, 992 bytes long.
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{97} normal block at 0x000002437F8C0D60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000002437F8BD6F0, 16 bytes long.
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{95} normal block at 0x000002437F8AE590, 40 bytes long.
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{74} normal block at 0x000002437F8BDC90, 16 bytes long.
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{73} normal block at 0x000002437F8BD150, 16 bytes long.
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{72} normal block at 0x000002437F8BDBA0, 16 bytes long.
 Data: <&#248;W&#163;:&#246;           > F8 57 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002437F8BDB50, 16 bytes long.
 Data: <&#216;W&#163;:&#246;           > D8 57 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002437F8BD3D0, 16 bytes long.
 Data: <P &#163;:&#246;           > 50 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002437F8BD100, 16 bytes long.
 Data: <0 &#163;:&#246;           > 30 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002437F8BD6A0, 16 bytes long.
 Data: <&#224; &#163;:&#246;           > E0 02 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002437F8BDB00, 16 bytes long.
 Data: <  &#163;:&#246;           > 10 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002437F8BD970, 16 bytes long.
 Data: <p &#163;:&#246;           > 70 04 A3 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002437F8BDA60, 16 bytes long.
 Data: < &#192;&#161;:&#246;           > 18 C0 A1 3A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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