Task 38607343

Name MCL1_A25_A18_r0_4-QUICO_ATM_OpenFF_MCL1-0-6-RND2927_2
Workunit 31560384
Created 14 Apr 2026, 9:22:25 UTC
Sent 14 Apr 2026, 9:22:32 UTC
Report deadline 19 Apr 2026, 9:22:32 UTC
Received 14 Apr 2026, 9:24:51 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651976
Run time 47 sec
CPU time 1 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 270.53 MB
Peak swap size 12.10 GB
Peak disk usage 1.52 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>
11:23:34 (60936): wrapper (7.9.26016): starting
11:23:34 (60936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A18_0.pdb
QB_A25_A18_0.xml
QB_A25_A18.inpcrd
QB_A25_A18_input.yaml
QB_A25_A18.pdb
QB_A25_A18.prmtop
QB_A25_A18_sys.xml
run.bat
run.sh
11:23:35 (60936): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:23:35 (60936): 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\37\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\37\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\37\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\37\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\37\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\37\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "c:\Boinc\004\slots\37\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "c:\Boinc\004\slots\37\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\37\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\37\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 36
11:23:54 (60936): C:/Windows/system32/cmd.exe exited; CPU time 1.984375
11:23:54 (60936): app exit status: 0x16
11:23:54 (60936): 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: 1051592 bytes.
Dumping objects ->
{3837283} normal block at 0x000001C3704D60E0, 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 0x000001C3722C2EA0, 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 0x000001C3722C1BE0, 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 0x000001C3722C2060, 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 0x000001C3722C30E0, 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 0x000001C3704D6000, 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 0x000001C37053AC80, 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 0x000001C3704CEE00, 8 bytes long.
 Data: <  &#168;p&#195;   > 00 00 A8 70 C3 01 00 00 
{3835676} normal block at 0x000001C37053B300, 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 0x000001C3704CDF50, 8 bytes long.
 Data: <&#160;&#215;Kp&#195;   > A0 D7 4B 70 C3 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001C3704C1FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C3704C2780, 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 0x000001C3704D6650, 16 bytes long.
 Data: < wMp&#195;           > 08 77 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001C3704D7000, 16 bytes long.
 Data: <&#224;vMp&#195;           > E0 76 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C3704D19F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001C3704D67E0, 16 bytes long.
 Data: <&#184;vMp&#195;           > B8 76 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C3704D6FB0, 16 bytes long.
 Data: < vMp&#195;           > 90 76 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C3704D6A10, 16 bytes long.
 Data: <hvMp&#195;           > 68 76 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001C3704D6B50, 16 bytes long.
 Data: <@vMp&#195;           > 40 76 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C3704D5E40, 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 0x000001C3704D6F60, 16 bytes long.
 Data: <&#232; Lp&#195;           > E8 01 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C3704D2230, 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 0x000001C3704D7230, 16 bytes long.
 Data: <&#192; Lp&#195;           > C0 01 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C3704D6790, 16 bytes long.
 Data: <  Lp&#195;           > 98 01 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C3704D6740, 16 bytes long.
 Data: <p Lp&#195;           > 70 01 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C3704D6600, 16 bytes long.
 Data: <H Lp&#195;           > 48 01 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C3704D6BA0, 16 bytes long.
 Data: <  Lp&#195;           > 20 01 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C3704D72D0, 16 bytes long.
 Data: <&#248; Lp&#195;           > F8 00 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C3704D1C90, 32 bytes long.
 Data: <CUDA_DEVICE=36 U> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 36 00 55 
{281} normal block at 0x000001C3704D6EC0, 16 bytes long.
 Data: <&#208; Lp&#195;           > D0 00 4C 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C3704C00D0, 320 bytes long.
 Data: <&#192;nMp&#195;     Mp&#195;   > C0 6E 4D 70 C3 01 00 00 90 1C 4D 70 C3 01 00 00 
{279} normal block at 0x000001C3704D6E70, 16 bytes long.
 Data: < vMp&#195;           > 20 76 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C3704D6E20, 16 bytes long.
 Data: <&#248;uMp&#195;           > F8 75 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C3704D2710, 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 0x000001C3704D6560, 16 bytes long.
 Data: <&#208;uMp&#195;           > D0 75 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C3704D2350, 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 0x000001C3704D6830, 16 bytes long.
 Data: < uMp&#195;           > 18 75 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C3704D71E0, 16 bytes long.
 Data: <&#240;tMp&#195;           > F0 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C3704D7370, 16 bytes long.
 Data: <&#200;tMp&#195;           > C8 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C3704D6F10, 16 bytes long.
 Data: <&#160;tMp&#195;           > A0 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C3704D6B00, 16 bytes long.
 Data: <xtMp&#195;           > 78 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C3704D69C0, 16 bytes long.
 Data: <PtMp&#195;           > 50 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C3704D6DD0, 16 bytes long.
 Data: <&#160;bMp&#195;           > A0 62 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C3704D62A0, 40 bytes long.
 Data: <&#208;mMp&#195;    `Mp&#195;   > D0 6D 4D 70 C3 01 00 00 00 60 4D 70 C3 01 00 00 
{265} normal block at 0x000001C3704D6880, 16 bytes long.
 Data: <0tMp&#195;           > 30 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C3704D6970, 16 bytes long.
 Data: < tMp&#195;           > 08 74 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C3704D21D0, 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 0x000001C3704D6420, 16 bytes long.
 Data: <&#224;sMp&#195;           > E0 73 4D 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C3704D73E0, 992 bytes long.
 Data: < dMp&#195;   &#208;!Mp&#195;   > 20 64 4D 70 C3 01 00 00 D0 21 4D 70 C3 01 00 00 
{97} normal block at 0x000001C3704D1E70, 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 0x000001C3704CDEB0, 16 bytes long.
 Data: <&#240;&#224;Kp&#195;           > F0 E0 4B 70 C3 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001C3704BE0F0, 40 bytes long.
 Data: <&#176;&#222;Lp&#195;   p Mp&#195;   > B0 DE 4C 70 C3 01 00 00 70 1E 4D 70 C3 01 00 00 
{74} normal block at 0x000001C3704CEA90, 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 0x000001C3704CE4A0, 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 0x000001C3704CEB80, 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 0x000001C3704CED10, 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 0x000001C3704CE3B0, 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 0x000001C3704CE040, 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 0x000001C3704CE6D0, 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 0x000001C3704CEA40, 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 0x000001C3704CDFF0, 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 0x000001C3704CE450, 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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