Task 38606924

Name hif2a_A39_A14_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND8470_0
Workunit 31560666
Created 14 Apr 2026, 8:20:05 UTC
Sent 14 Apr 2026, 8:22:47 UTC
Report deadline 19 Apr 2026, 8:22:47 UTC
Received 14 Apr 2026, 8:33:45 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651976
Run time 1 min 13 sec
CPU time 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,494.97 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 169.10 MB
Peak swap size 12.00 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:23:51 (51716): wrapper (7.9.26016): starting
10:23:51 (51716): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A14_0.pdb
QB_A39_A14_0.xml
QB_A39_A14.inpcrd
QB_A39_A14_input.yaml
QB_A39_A14.pdb
QB_A39_A14.prmtop
QB_A39_A14_sys.xml
run.bat
run.sh
10:23:52 (51716): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:23:52 (51716): 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\004\slots\16\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\004\slots\16\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\004\slots\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\16\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\004\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\16\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\004\slots\16\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\16\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 31
10:24:09 (51716): C:/Windows/system32/cmd.exe exited; CPU time 2.937500
10:24:09 (51716): app exit status: 0x16
10:24:09 (51716): 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: 1031112 bytes.
Dumping objects ->
{3837283} normal block at 0x0000014B3A820410, 48 bytes long.
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{3837272} normal block at 0x0000014B3C5B6740, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837261} normal block at 0x0000014B3C5B69E0, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3837250} normal block at 0x0000014B3C5B6380, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837239} normal block at 0x0000014B3C5B66E0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3837208} normal block at 0x0000014B3A820330, 48 bytes long.
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{3837197} normal block at 0x0000014B3A87D680, 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) : {3837194} normal block at 0x0000014B3A81D430, 8 bytes long.
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{3835676} normal block at 0x0000014B3A87D750, 140 bytes long.
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{3833967} normal block at 0x0000014B3A81D340, 8 bytes long.
 Data: < 1\<K   > 10 31 5C 3C 4B 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000014B3A8110A0, 260 bytes long.
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{300} normal block at 0x0000014B3A812080, 80 bytes long.
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{299} normal block at 0x0000014B3A825FC0, 16 bytes long.
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{297} normal block at 0x0000014B3A821050, 32 bytes long.
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{296} normal block at 0x0000014B3A826420, 16 bytes long.
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{295} normal block at 0x0000014B3A825ED0, 16 bytes long.
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{294} normal block at 0x0000014B3A825CA0, 16 bytes long.
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{293} normal block at 0x0000014B3A825F70, 16 bytes long.
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{292} normal block at 0x0000014B3A820720, 48 bytes long.
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{291} normal block at 0x0000014B3A826380, 16 bytes long.
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{290} normal block at 0x0000014B3A820C90, 32 bytes long.
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{289} normal block at 0x0000014B3A825610, 16 bytes long.
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{287} normal block at 0x0000014B3A8260B0, 16 bytes long.
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{286} normal block at 0x0000014B3A8258E0, 16 bytes long.
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{285} normal block at 0x0000014B3A825700, 16 bytes long.
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{284} normal block at 0x0000014B3A825D40, 16 bytes long.
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{283} normal block at 0x0000014B3A826290, 16 bytes long.
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{282} normal block at 0x0000014B3A821110, 32 bytes long.
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{281} normal block at 0x0000014B3A825DE0, 16 bytes long.
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{280} normal block at 0x0000014B3A8106D0, 320 bytes long.
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{279} normal block at 0x0000014B3A8263D0, 16 bytes long.
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{278} normal block at 0x0000014B3A825980, 16 bytes long.
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{277} normal block at 0x0000014B3A821650, 32 bytes long.
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{276} normal block at 0x0000014B3A826330, 16 bytes long.
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{275} normal block at 0x0000014B3A821410, 32 bytes long.
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{274} normal block at 0x0000014B3A8259D0, 16 bytes long.
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{273} normal block at 0x0000014B3A8257F0, 16 bytes long.
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{272} normal block at 0x0000014B3A825660, 16 bytes long.
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{271} normal block at 0x0000014B3A825B60, 16 bytes long.
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{270} normal block at 0x0000014B3A8261F0, 16 bytes long.
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{269} normal block at 0x0000014B3A825840, 16 bytes long.
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{267} normal block at 0x0000014B3A826240, 16 bytes long.
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{266} normal block at 0x0000014B3A8206B0, 40 bytes long.
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{265} normal block at 0x0000014B3A826100, 16 bytes long.
 Data: <&#224;d&#130;:K           > E0 64 82 3A 4B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000014B3A825890, 16 bytes long.
 Data: <&#184;d&#130;:K           > B8 64 82 3A 4B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000014B3A820FF0, 32 bytes long.
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{262} normal block at 0x0000014B3A825E80, 16 bytes long.
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{261} normal block at 0x0000014B3A826490, 992 bytes long.
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{97} normal block at 0x0000014B3A821770, 32 bytes long.
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{96} normal block at 0x0000014B3A81D5C0, 16 bytes long.
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{95} normal block at 0x0000014B3A80E3C0, 40 bytes long.
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{74} normal block at 0x0000014B3A81D2F0, 16 bytes long.
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{73} normal block at 0x0000014B3A81DBB0, 16 bytes long.
 Data: <@&#233; &#148;&#246;           > 40 E9 0B 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000014B3A81DB60, 16 bytes long.
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{71} normal block at 0x0000014B3A81D890, 16 bytes long.
 Data: <&#216;W &#148;&#246;           > D8 57 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000014B3A81DFC0, 16 bytes long.
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{69} normal block at 0x0000014B3A81D2A0, 16 bytes long.
 Data: <0  &#148;&#246;           > 30 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000014B3A81E100, 16 bytes long.
 Data: <&#224;  &#148;&#246;           > E0 02 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000014B3A81E0B0, 16 bytes long.
 Data: <   &#148;&#246;           > 10 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000014B3A81D250, 16 bytes long.
 Data: <p  &#148;&#246;           > 70 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000014B3A81DCF0, 16 bytes long.
 Data: < &#192; &#148;&#246;           > 18 C0 06 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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