Task 38597230

Name MCL1_A35_A06_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND0405_0
Workunit 31553145
Created 8 Apr 2026, 7:44:31 UTC
Sent 8 Apr 2026, 7:58:02 UTC
Report deadline 13 Apr 2026, 7:58:02 UTC
Received 8 Apr 2026, 8:00:42 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 505468
Run time 1 min 49 sec
CPU time 9 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 44,611.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 194.15 MB
Peak swap size 6.03 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:59:25 (18224): wrapper (7.9.26016): starting
09:59:25 (18224): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A06_0.pdb
QB_A35_A06_0.xml
QB_A35_A06.inpcrd
QB_A35_A06_input.yaml
QB_A35_A06.pdb
QB_A35_A06.prmtop
QB_A35_A06_sys.xml
run.bat
run.sh
09:59:26 (18224): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:59:27 (18224): 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\4\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\4\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\4\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\4\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\4\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\4\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\4\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\4\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\4\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 4
09:59:59 (18224): C:/Windows/system32/cmd.exe exited; CPU time 9.796875
09:59:59 (18224): app exit status: 0x16
09:59:59 (18224): 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: 959733 bytes.
Dumping objects ->
{3836872} normal block at 0x00000155A1136BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836861} normal block at 0x00000155A1136D90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836850} normal block at 0x00000155A1137340, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836839} normal block at 0x00000155A11367E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836828} normal block at 0x00000155A11371F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836797} normal block at 0x00000155A2B5C450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836786} normal block at 0x00000155A116A6A0, 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) : {3836783} normal block at 0x00000155A1108720, 8 bytes long.
 Data: <   &#161;U   > 00 00 0D A1 55 01 00 00 
{3835487} normal block at 0x00000155A116A5D0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000155A1107F50, 8 bytes long.
 Data: <&#176;3&#179;&#162;U   > B0 33 B3 A2 55 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000155A110E400, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000155A10F6380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000155A1113990, 16 bytes long.
 Data: < C &#161;U           > 08 43 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000155A1112C20, 16 bytes long.
 Data: <&#224;B &#161;U           > E0 42 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000155A110D120, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000155A11139E0, 16 bytes long.
 Data: <&#184;B &#161;U           > B8 42 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000155A1113260, 16 bytes long.
 Data: < B &#161;U           > 90 42 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000155A11137B0, 16 bytes long.
 Data: <hB &#161;U           > 68 42 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000155A11131C0, 16 bytes long.
 Data: <@B &#161;U           > 40 42 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000155A110EA80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000155A1113030, 16 bytes long.
 Data: <h&#195; &#161;U           > 68 C3 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000155A110C9A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000155A1113710, 16 bytes long.
 Data: <@&#195; &#161;U           > 40 C3 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000155A11136C0, 16 bytes long.
 Data: < &#195; &#161;U           > 18 C3 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000155A1112FE0, 16 bytes long.
 Data: <&#240;&#194; &#161;U           > F0 C2 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000155A1113490, 16 bytes long.
 Data: <&#200;&#194; &#161;U           > C8 C2 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000155A1113120, 16 bytes long.
 Data: <&#160;&#194; &#161;U           > A0 C2 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000155A1113A80, 16 bytes long.
 Data: <x&#194; &#161;U           > 78 C2 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000155A110D300, 32 bytes long.
 Data: <CUDA_DEVICE=4 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 34 00 50 55 
{276} normal block at 0x00000155A1112EF0, 16 bytes long.
 Data: <P&#194; &#161;U           > 50 C2 0F A1 55 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000155A10FC250, 320 bytes long.
 Data: <&#240;. &#161;U    &#211; &#161;U   > F0 2E 11 A1 55 01 00 00 00 D3 10 A1 55 01 00 00 
{274} normal block at 0x00000155A1112E00, 16 bytes long.
 Data: < B &#161;U           > 20 42 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000155A1113670, 16 bytes long.
 Data: <&#248;A &#161;U           > F8 41 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000155A110D420, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000155A11133F0, 16 bytes long.
 Data: <&#208;A &#161;U           > D0 41 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000155A110CD00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000155A11130D0, 16 bytes long.
 Data: < A &#161;U           > 18 41 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000155A1112D60, 16 bytes long.
 Data: <&#240;@ &#161;U           > F0 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000155A1113440, 16 bytes long.
 Data: <&#200;@ &#161;U           > C8 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000155A1112DB0, 16 bytes long.
 Data: <&#160;@ &#161;U           > A0 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000155A1113170, 16 bytes long.
 Data: <x@ &#161;U           > 78 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000155A1112F40, 16 bytes long.
 Data: <P@ &#161;U           > 50 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000155A1113B70, 16 bytes long.
 Data: <&#240;&#234; &#161;U           > F0 EA 10 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000155A110EAF0, 40 bytes long.
 Data: <p; &#161;U   P&#196;&#181;&#162;U   > 70 3B 11 A1 55 01 00 00 50 C4 B5 A2 55 01 00 00 
{260} normal block at 0x00000155A1113620, 16 bytes long.
 Data: <0@ &#161;U           > 30 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000155A1113940, 16 bytes long.
 Data: < @ &#161;U           > 08 40 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000155A110D8A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000155A1113080, 16 bytes long.
 Data: <&#224;? &#161;U           > E0 3F 11 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000155A1113FE0, 992 bytes long.
 Data: < 0 &#161;U   &#160;&#216; &#161;U   > 80 30 11 A1 55 01 00 00 A0 D8 10 A1 55 01 00 00 
{92} normal block at 0x00000155A110D240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000155A1108A90, 16 bytes long.
 Data: <P&#239; &#161;U           > 50 EF 10 A1 55 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000155A110EF50, 40 bytes long.
 Data: < &#138; &#161;U   @&#210; &#161;U   > 90 8A 10 A1 55 01 00 00 40 D2 10 A1 55 01 00 00 
{69} normal block at 0x00000155A11088B0, 16 bytes long.
 Data: < &#234;DN&#247;           > 80 EA 44 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000155A11082C0, 16 bytes long.
 Data: <@&#233;DN&#247;           > 40 E9 44 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000155A1108040, 16 bytes long.
 Data: <&#248;WAN&#247;           > F8 57 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000155A1107DC0, 16 bytes long.
 Data: <&#216;WAN&#247;           > D8 57 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000155A1108270, 16 bytes long.
 Data: <P AN&#247;           > 50 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000155A1108A40, 16 bytes long.
 Data: <0 AN&#247;           > 30 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000155A1107CD0, 16 bytes long.
 Data: <&#224; AN&#247;           > E0 02 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000155A1108900, 16 bytes long.
 Data: <  AN&#247;           > 10 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000155A11089A0, 16 bytes long.
 Data: <p AN&#247;           > 70 04 41 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000155A1108B80, 16 bytes long.
 Data: < &#192;?N&#247;           > 18 C0 3F 4E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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