Task 38597080

Name MCL1_A22_A24_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND1563_0
Workunit 31552997
Created 8 Apr 2026, 7:41:10 UTC
Sent 8 Apr 2026, 7:55:08 UTC
Report deadline 13 Apr 2026, 7:55:08 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 27 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 240.38 MB
Peak swap size 3.07 GB
Peak disk usage 3.87 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>
10:13:34 (3644): wrapper (7.9.26016): starting
10:13:34 (3644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A24_0.pdb
QB_A22_A24_0.xml
QB_A22_A24.inpcrd
QB_A22_A24_input.yaml
QB_A22_A24.pdb
QB_A22_A24.prmtop
QB_A22_A24_sys.xml
run.bat
run.sh
10:13:36 (3644): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:13:36 (3644): 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\15\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\15\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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\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\15\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\15\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\15\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\15\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 7
10:14:12 (3644): C:/Windows/system32/cmd.exe exited; CPU time 11.000000
10:14:12 (3644): app exit status: 0x16
10:14:12 (3644): 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: 519083 bytes.
Dumping objects ->
{3836862} normal block at 0x000001CE6533F610, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836851} normal block at 0x000001CE6533F3E0, 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 0x000001CE6533F060, 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 0x000001CE6533F7D0, 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 0x000001CE6533FB50, 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 0x000001CE66ECB7F0, 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 0x000001CE66F71090, 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 0x000001CE65306B10, 8 bytes long.
 Data: <  ,e&#206;   > 00 00 2C 65 CE 01 00 00 
{3835482} normal block at 0x000001CE66F70E20, 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 0x000001CE653065C0, 8 bytes long.
 Data: < s&#230;f&#206;   > 00 73 E6 66 CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001CE65311380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE6530CA00, 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 0x000001CE65312690, 16 bytes long.
 Data: <(:1e&#206;           > 28 3A 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE65312410, 16 bytes long.
 Data: < :1e&#206;           > 00 3A 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CE6530B5C0, 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 0x000001CE653130E0, 16 bytes long.
 Data: <&#216;91e&#206;           > D8 39 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CE65312CD0, 16 bytes long.
 Data: <&#176;91e&#206;           > B0 39 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CE65312A50, 16 bytes long.
 Data: < 91e&#206;           > 88 39 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE653129B0, 16 bytes long.
 Data: <`91e&#206;           > 60 39 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE6530D360, 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 0x000001CE65312870, 16 bytes long.
 Data: < &#201;0e&#206;           > 98 C9 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE6530B320, 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 0x000001CE65312190, 16 bytes long.
 Data: <p&#201;0e&#206;           > 70 C9 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CE65312820, 16 bytes long.
 Data: <H&#201;0e&#206;           > 48 C9 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE65313040, 16 bytes long.
 Data: < &#201;0e&#206;           > 20 C9 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CE65312D20, 16 bytes long.
 Data: <&#248;&#200;0e&#206;           > F8 C8 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE65312370, 16 bytes long.
 Data: <&#208;&#200;0e&#206;           > D0 C8 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE653125F0, 16 bytes long.
 Data: <&#168;&#200;0e&#206;           > A8 C8 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CE6530B380, 32 bytes long.
 Data: <CUDA_DEVICE=7 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 37 00 50 55 
{275} normal block at 0x000001CE65312B40, 16 bytes long.
 Data: < &#200;0e&#206;           > 80 C8 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CE6530C880, 320 bytes long.
 Data: <@+1e&#206;    &#179;0e&#206;   > 40 2B 31 65 CE 01 00 00 80 B3 30 65 CE 01 00 00 
{273} normal block at 0x000001CE653127D0, 16 bytes long.
 Data: <@91e&#206;           > 40 39 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE65312960, 16 bytes long.
 Data: < 91e&#206;           > 18 39 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE6530B1A0, 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 0x000001CE65312BE0, 16 bytes long.
 Data: <&#240;81e&#206;           > F0 38 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE6530BE60, 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 0x000001CE653122D0, 16 bytes long.
 Data: <881e&#206;           > 38 38 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE65312500, 16 bytes long.
 Data: < 81e&#206;           > 10 38 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE653125A0, 16 bytes long.
 Data: <&#232;71e&#206;           > E8 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CE65312F50, 16 bytes long.
 Data: <&#192;71e&#206;           > C0 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE65312550, 16 bytes long.
 Data: < 71e&#206;           > 98 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE65312280, 16 bytes long.
 Data: <p71e&#206;           > 70 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE65312730, 16 bytes long.
 Data: <&#192;&#208;0e&#206;           > C0 D0 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CE6530D0C0, 40 bytes long.
 Data: <0'1e&#206;   &#240;&#183;&#236;f&#206;   > 30 27 31 65 CE 01 00 00 F0 B7 EC 66 CE 01 00 00 
{259} normal block at 0x000001CE65312C80, 16 bytes long.
 Data: <P71e&#206;           > 50 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CE65312D70, 16 bytes long.
 Data: <(71e&#206;           > 28 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001CE6530B8C0, 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 0x000001CE653126E0, 16 bytes long.
 Data: < 71e&#206;           > 00 37 31 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001CE65313700, 992 bytes long.
 Data: <&#224;&1e&#206;   &#192;&#184;0e&#206;   > E0 26 31 65 CE 01 00 00 C0 B8 30 65 CE 01 00 00 
{91} normal block at 0x000001CE6530BBC0, 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 0x000001CE65306520, 16 bytes long.
 Data: < &#210;0e&#206;           > 80 D2 30 65 CE 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001CE6530D280, 40 bytes long.
 Data: < e0e&#206;   &#192;&#187;0e&#206;   > 20 65 30 65 CE 01 00 00 C0 BB 30 65 CE 01 00 00 
{68} normal block at 0x000001CE653064D0, 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 0x000001CE65307150, 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 0x000001CE65306E30, 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 0x000001CE653068E0, 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 0x000001CE65306CA0, 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 0x000001CE65306E80, 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 0x000001CE65306D90, 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 0x000001CE65307100, 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 0x000001CE65306C50, 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 0x000001CE65306480, 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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