Task 38606541

Name hif2a_A02_A36_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND7266_1
Workunit 31560239
Created 14 Apr 2026, 8:08:22 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 27 sec
CPU time
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 51.54 MB
Peak swap size 10.94 GB
Peak disk usage 1.42 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>
10:12:20 (31344): wrapper (7.9.26016): starting
10:12:21 (31344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A36_0.pdb
QB_A02_A36_0.xml
QB_A02_A36.inpcrd
QB_A02_A36_input.yaml
QB_A02_A36.pdb
QB_A02_A36.prmtop
QB_A02_A36_sys.xml
run.bat
run.sh
10:12:29 (31344): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:12:29 (31344): 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\8\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\8\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\8\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\005\slots\8\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\005\slots\8\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\8\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\005\slots\8\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\005\slots\8\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\8\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\8\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 5
10:17:14 (31344): C:/Windows/system32/cmd.exe exited; CPU time 1.203125
10:17:14 (31344): app exit status: 0x16
10:17:14 (31344): 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: 4061573 bytes.
Dumping objects ->
{3837286} normal block at 0x0000018B56B14BF0, 48 bytes long.
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{3837275} normal block at 0x0000018B587FF760, 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 0x0000018B588002A0, 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 0x0000018B587FF340, 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 0x0000018B587FFAC0, 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 0x0000018B56B14870, 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 0x0000018B56B79860, 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 0x0000018B56B0D240, 8 bytes long.
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{3835676} normal block at 0x0000018B56B79E10, 140 bytes long.
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{3833967} normal block at 0x0000018B56B0DDD0, 8 bytes long.
 Data: <&#208;/ X&#139;   > D0 2F 81 58 8B 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018B56B01310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000018B56B02190, 80 bytes long.
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{299} normal block at 0x0000018B56B15F00, 16 bytes long.
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{298} normal block at 0x0000018B56B15550, 16 bytes long.
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{297} normal block at 0x0000018B56B112A0, 32 bytes long.
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{296} normal block at 0x0000018B56B15910, 16 bytes long.
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{295} normal block at 0x0000018B56B15C80, 16 bytes long.
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{294} normal block at 0x0000018B56B15500, 16 bytes long.
 Data: <Xf&#177;V&#139;           > 58 66 B1 56 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B56B15640, 16 bytes long.
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{292} normal block at 0x0000018B56B14E20, 48 bytes long.
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{291} normal block at 0x0000018B56B154B0, 16 bytes long.
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{290} normal block at 0x0000018B56B111E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000018B56B162C0, 16 bytes long.
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{287} normal block at 0x0000018B56B15460, 16 bytes long.
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{286} normal block at 0x0000018B56B15A00, 16 bytes long.
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{285} normal block at 0x0000018B56B16270, 16 bytes long.
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{284} normal block at 0x0000018B56B16220, 16 bytes long.
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{283} normal block at 0x0000018B56B15AF0, 16 bytes long.
 Data: <&#232; &#176;V&#139;           > E8 06 B0 56 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B56B10F40, 32 bytes long.
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{281} normal block at 0x0000018B56B161D0, 16 bytes long.
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{280} normal block at 0x0000018B56B006C0, 320 bytes long.
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{279} normal block at 0x0000018B56B15E60, 16 bytes long.
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{278} normal block at 0x0000018B56B15AA0, 16 bytes long.
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{277} normal block at 0x0000018B56B10E80, 32 bytes long.
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{276} normal block at 0x0000018B56B16180, 16 bytes long.
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{275} normal block at 0x0000018B56B11060, 32 bytes long.
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{274} normal block at 0x0000018B56B15820, 16 bytes long.
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{273} normal block at 0x0000018B56B15960, 16 bytes long.
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{272} normal block at 0x0000018B56B15DC0, 16 bytes long.
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{271} normal block at 0x0000018B56B15A50, 16 bytes long.
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{270} normal block at 0x0000018B56B15D20, 16 bytes long.
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{269} normal block at 0x0000018B56B15870, 16 bytes long.
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{267} normal block at 0x0000018B56B15690, 16 bytes long.
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{266} normal block at 0x0000018B56B14F00, 40 bytes long.
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{265} normal block at 0x0000018B56B15410, 16 bytes long.
 Data: < d&#177;V&#139;           > 20 64 B1 56 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B56B16360, 16 bytes long.
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{263} normal block at 0x0000018B56B10A00, 32 bytes long.
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{262} normal block at 0x0000018B56B155F0, 16 bytes long.
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{261} normal block at 0x0000018B56B163D0, 992 bytes long.
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{97} normal block at 0x0000018B56B10FA0, 32 bytes long.
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{96} normal block at 0x0000018B56B0DD30, 16 bytes long.
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{95} normal block at 0x0000018B56AFE590, 40 bytes long.
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{74} normal block at 0x0000018B56B0D970, 16 bytes long.
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{73} normal block at 0x0000018B56B0D6F0, 16 bytes long.
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{72} normal block at 0x0000018B56B0D880, 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 0x0000018B56B0DC40, 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 0x0000018B56B0D290, 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 0x0000018B56B0D920, 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 0x0000018B56B0DBA0, 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 0x0000018B56B0DB50, 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 0x0000018B56B0D830, 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 0x0000018B56B0DB00, 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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