Task 38597106

Name MCL1_A26_A08_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND4017_0
Workunit 31553023
Created 8 Apr 2026, 7:42:00 UTC
Sent 8 Apr 2026, 7:54:52 UTC
Report deadline 13 Apr 2026, 7:54:52 UTC
Received 8 Apr 2026, 8:16:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643393
Run time 3 min 45 sec
CPU time 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,753.03 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 192.25 MB
Peak swap size 3.03 GB
Peak disk usage 3.99 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:13:31 (10024): wrapper (7.9.26016): starting
10:13:31 (10024): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
10:13:36 (10024): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:13:36 (10024): 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:\ProgramData\BOINC\slots\14\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:\ProgramData\BOINC\slots\14\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:\ProgramData\BOINC\slots\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\14\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:\ProgramData\BOINC\slots\14\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
    self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\14\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
10:14:13 (10024): C:/Windows/system32/cmd.exe exited; CPU time 11.281250
10:14:13 (10024): app exit status: 0x16
10:14:13 (10024): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 511371 bytes.
Dumping objects ->
{3836862} normal block at 0x000002882A6D81B0, 48 bytes long.
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{3836851} normal block at 0x000002882A6D7CE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836840} normal block at 0x000002882A6D80D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836829} normal block at 0x000002882A6D7E30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836818} normal block at 0x000002882A6D8920, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836787} normal block at 0x000002882A679630, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836776} normal block at 0x000002882A766F50, 141 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) : {3836773} normal block at 0x0000028828BE6360, 8 bytes long.
 Data: <  &#188;(    > 00 00 BC 28 88 02 00 00 
{3835482} normal block at 0x000002882A7668D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000028828BE6EF0, 8 bytes long.
 Data: < bq*    > 10 62 71 2A 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000028828BEF390, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028828BD6BA0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000028828BF07E0, 16 bytes long.
 Data: <&#200; &#191;(            > C8 15 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028828BF0E20, 16 bytes long.
 Data: <&#160; &#191;(            > A0 15 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028828BE9500, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000028828BF0790, 16 bytes long.
 Data: <x &#191;(            > 78 15 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028828BF0C90, 16 bytes long.
 Data: <P &#191;(            > 50 15 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028828BF0420, 16 bytes long.
 Data: <( &#191;(            > 28 15 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028828BF02E0, 16 bytes long.
 Data: <  &#191;(            > 00 15 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028828BEB3D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000028828BF0600, 16 bytes long.
 Data: <(P&#189;(            > 28 50 BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028828BE9200, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000028828BF1230, 16 bytes long.
 Data: < P&#189;(            > 00 50 BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028828BF0B00, 16 bytes long.
 Data: <&#216;O&#189;(            > D8 4F BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028828BF08D0, 16 bytes long.
 Data: <&#176;O&#189;(            > B0 4F BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000028828BF1000, 16 bytes long.
 Data: < O&#189;(            > 88 4F BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028828BF10F0, 16 bytes long.
 Data: <`O&#189;(            > 60 4F BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028828BF0A10, 16 bytes long.
 Data: <8O&#189;(            > 38 4F BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028828BE9920, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{275} normal block at 0x0000028828BF0C40, 16 bytes long.
 Data: < O&#189;(            > 10 4F BD 28 88 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000028828BD4F10, 320 bytes long.
 Data: <@ &#191;(      &#190;(    > 40 0C BF 28 88 02 00 00 20 99 BE 28 88 02 00 00 
{273} normal block at 0x0000028828BF0DD0, 16 bytes long.
 Data: <&#224; &#191;(            > E0 14 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028828BF06F0, 16 bytes long.
 Data: <&#184; &#191;(            > B8 14 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028828BE9DA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000028828BF0830, 16 bytes long.
 Data: <  &#191;(            > 90 14 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028828BE93E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000028828BF11E0, 16 bytes long.
 Data: <&#216; &#191;(            > D8 13 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028828BF0740, 16 bytes long.
 Data: <&#176; &#191;(            > B0 13 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028828BF0880, 16 bytes long.
 Data: <  &#191;(            > 88 13 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028828BF1190, 16 bytes long.
 Data: <` &#191;(            > 60 13 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028828BF0510, 16 bytes long.
 Data: <8 &#191;(            > 38 13 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028828BF10A0, 16 bytes long.
 Data: <  &#191;(            > 10 13 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028828BF0380, 16 bytes long.
 Data: < &#182;&#190;(            > 00 B6 BE 28 88 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028828BEB600, 40 bytes long.
 Data: <  &#191;(    0&#150;g*    > 80 03 BF 28 88 02 00 00 30 96 67 2A 88 02 00 00 
{259} normal block at 0x0000028828BF0970, 16 bytes long.
 Data: <&#240; &#191;(            > F0 12 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000028828BF0330, 16 bytes long.
 Data: <&#200; &#191;(            > C8 12 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028828BE9380, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000028828BF0BA0, 16 bytes long.
 Data: <&#160; &#191;(            > A0 12 BF 28 88 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000028828BF12A0, 992 bytes long.
 Data: <&#160; &#191;(     &#147;&#190;(    > A0 0B BF 28 88 02 00 00 80 93 BE 28 88 02 00 00 
{91} normal block at 0x0000028828BE9140, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000028828BE7260, 16 bytes long.
 Data: <&#176;&#180;&#190;(            > B0 B4 BE 28 88 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000028828BEB4B0, 40 bytes long.
 Data: <`r&#190;(    @&#145;&#190;(    > 60 72 BE 28 88 02 00 00 40 91 BE 28 88 02 00 00 
{68} normal block at 0x0000028828BE6AE0, 16 bytes long.
 Data: < &#234;&#178;W&#246;           > 80 EA B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028828BE64A0, 16 bytes long.
 Data: <@&#233;&#178;W&#246;           > 40 E9 B2 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028828BE6C70, 16 bytes long.
 Data: <&#248;W&#175;W&#246;           > F8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028828BE6CC0, 16 bytes long.
 Data: <&#216;W&#175;W&#246;           > D8 57 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028828BE67C0, 16 bytes long.
 Data: <P &#175;W&#246;           > 50 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028828BE6950, 16 bytes long.
 Data: <0 &#175;W&#246;           > 30 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028828BE6900, 16 bytes long.
 Data: <&#224; &#175;W&#246;           > E0 02 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000028828BE6A40, 16 bytes long.
 Data: <  &#175;W&#246;           > 10 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028828BE64F0, 16 bytes long.
 Data: <p &#175;W&#246;           > 70 04 AF 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028828BE6770, 16 bytes long.
 Data: < &#192;&#173;W&#246;           > 18 C0 AD 57 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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