Task 38606703

Name hif2a_A28_A04_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND0211_0
Workunit 31560470
Created 14 Apr 2026, 8:13:49 UTC
Sent 14 Apr 2026, 8:22:22 UTC
Report deadline 19 Apr 2026, 8:22:22 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 146.23 MB
Peak swap size 11.98 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>
10:23:21 (32640): wrapper (7.9.26016): starting
10:23:21 (32640): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A04_0.pdb
QB_A28_A04_0.xml
QB_A28_A04.inpcrd
QB_A28_A04_input.yaml
QB_A28_A04.pdb
QB_A28_A04.prmtop
QB_A28_A04_sys.xml
run.bat
run.sh
10:23:22 (32640): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:23:22 (32640): 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\34\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\34\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\34\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\34\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\34\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\34\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\34\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\34\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\34\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\34\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 34
10:23:40 (32640): C:/Windows/system32/cmd.exe exited; CPU time 2.031250
10:23:40 (32640): app exit status: 0x16
10:23:40 (32640): 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: 1036610 bytes.
Dumping objects ->
{3837283} normal block at 0x000001D799556710, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837272} normal block at 0x000001D79B397430, 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 0x000001D79B397190, 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 0x000001D79B397C70, 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 0x000001D79B3974F0, 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 0x000001D7995561D0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3837197} normal block at 0x000001D7995ADF10, 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 0x000001D79954F290, 8 bytes long.
 Data: <  &#191; &#215;   > 00 00 BF 99 D7 01 00 00 
{3835676} normal block at 0x000001D7995AEA70, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001D79954EF20, 8 bytes long.
 Data: <@&#191;W &#215;   > 40 BF 57 99 D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D7995423D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D7995431F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001D799557550, 16 bytes long.
 Data: <X|U &#215;           > 58 7C 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D799556B00, 16 bytes long.
 Data: <0|U &#215;           > 30 7C 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D799552A00, 32 bytes long.
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{296} normal block at 0x000001D799557050, 16 bytes long.
 Data: < |U &#215;           > 08 7C 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D799556A60, 16 bytes long.
 Data: <&#224;{U &#215;           > E0 7B 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D799556A10, 16 bytes long.
 Data: <&#184;{U &#215;           > B8 7B 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D7995569C0, 16 bytes long.
 Data: < {U &#215;           > 90 7B 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D7995562B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001D799556AB0, 16 bytes long.
 Data: <  T &#215;           > 18 20 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D7995526A0, 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 0x000001D799557000, 16 bytes long.
 Data: <&#240; T &#215;           > F0 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D799556FB0, 16 bytes long.
 Data: <&#200; T &#215;           > C8 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D799556F60, 16 bytes long.
 Data: <&#160; T &#215;           > A0 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D7995575F0, 16 bytes long.
 Data: <x T &#215;           > 78 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D799556C40, 16 bytes long.
 Data: <P T &#215;           > 50 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D7995577D0, 16 bytes long.
 Data: <( T &#215;           > 28 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D799552820, 32 bytes long.
 Data: <CUDA_DEVICE=34 U> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 34 00 55 
{281} normal block at 0x000001D799556F10, 16 bytes long.
 Data: <  T &#215;           > 00 1F 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D799541F00, 320 bytes long.
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{279} normal block at 0x000001D799557410, 16 bytes long.
 Data: <p{U &#215;           > 70 7B 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D7995572D0, 16 bytes long.
 Data: <H{U &#215;           > 48 7B 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D7995525E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001D799556D80, 16 bytes long.
 Data: < {U &#215;           > 20 7B 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D7995529A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001D799557780, 16 bytes long.
 Data: <hzU &#215;           > 68 7A 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D799557640, 16 bytes long.
 Data: <@zU &#215;           > 40 7A 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D799556EC0, 16 bytes long.
 Data: < zU &#215;           > 18 7A 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D799556DD0, 16 bytes long.
 Data: <&#240;yU &#215;           > F0 79 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D7995575A0, 16 bytes long.
 Data: <&#200;yU &#215;           > C8 79 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D799556D30, 16 bytes long.
 Data: <&#160;yU &#215;           > A0 79 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D799556E70, 16 bytes long.
 Data: < cU &#215;           > 20 63 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D799556320, 40 bytes long.
 Data: <pnU &#215;   &#208;aU &#215;   > 70 6E 55 99 D7 01 00 00 D0 61 55 99 D7 01 00 00 
{265} normal block at 0x000001D799557370, 16 bytes long.
 Data: < yU &#215;           > 80 79 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D7995578C0, 16 bytes long.
 Data: <XyU &#215;           > 58 79 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D799552D00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001D799556BF0, 16 bytes long.
 Data: <0yU &#215;           > 30 79 55 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D799557930, 992 bytes long.
 Data: <&#240;kU &#215;    -U &#215;   > F0 6B 55 99 D7 01 00 00 00 2D 55 99 D7 01 00 00 
{97} normal block at 0x000001D799552580, 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 0x000001D79954EFC0, 16 bytes long.
 Data: <  T &#215;           > 20 0A 54 99 D7 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D799540A20, 40 bytes long.
 Data: <&#192;&#239;T &#215;    %U &#215;   > C0 EF 54 99 D7 01 00 00 80 25 55 99 D7 01 00 00 
{74} normal block at 0x000001D79954F2E0, 16 bytes long.
 Data: < &#234; &#148;&#246;           > 80 EA 0B 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D79954ECF0, 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 0x000001D79954ECA0, 16 bytes long.
 Data: <&#248;W &#148;&#246;           > F8 57 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D79954EAC0, 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 0x000001D79954F650, 16 bytes long.
 Data: <P  &#148;&#246;           > 50 04 08 94 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D79954F420, 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 0x000001D79954EC50, 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 0x000001D79954F100, 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 0x000001D79954EED0, 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 0x000001D79954EF70, 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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