Task 38597104

Name MCL1_A25_A18_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND1503_0
Workunit 31553021
Created 8 Apr 2026, 7:41:55 UTC
Sent 8 Apr 2026, 7:53:43 UTC
Report deadline 13 Apr 2026, 7:53:43 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 4 sec
CPU time 8 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 179.52 MB
Peak swap size 3.01 GB
Peak disk usage 3.98 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>
10:02:58 (15408): wrapper (7.9.26016): starting
10:02:58 (15408): 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
10:03:00 (15408): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:03:00 (15408): 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\18\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\18\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\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\18\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\18\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\18\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\18\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\18\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
10:03:38 (15408): C:/Windows/system32/cmd.exe exited; CPU time 8.953125
10:03:38 (15408): app exit status: 0x16
10:03:38 (15408): 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: 524687 bytes.
Dumping objects ->
{3836863} normal block at 0x0000024A7654F380, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836852} normal block at 0x0000024A7654F0E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836841} normal block at 0x0000024A7654EF90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3836830} normal block at 0x0000024A7654EF20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836819} normal block at 0x0000024A7654EEB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3836788} normal block at 0x0000024A764A9AF0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3836777} normal block at 0x0000024A7640E220, 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 0x0000024A749864B0, 8 bytes long.
 Data: <  &#150;tJ   > 00 00 96 74 4A 02 00 00 
{3835482} normal block at 0x0000024A7640D5F0, 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 0x0000024A74985B00, 8 bytes long.
 Data: <&#160;&#230;&#166;tJ   > A0 E6 A6 74 4A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000024A7498F110, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000024A74989EA0, 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 0x0000024A749907E0, 16 bytes long.
 Data: <&#184;  tJ           > B8 13 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024A74990470, 16 bytes long.
 Data: <   tJ           > 90 13 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000024A74988820, 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 0x0000024A74990B00, 16 bytes long.
 Data: <h  tJ           > 68 13 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000024A74990A10, 16 bytes long.
 Data: <@  tJ           > 40 13 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000024A749903D0, 16 bytes long.
 Data: <   tJ           > 18 13 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024A74990290, 16 bytes long.
 Data: <&#240;  tJ           > F0 12 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024A7498A550, 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 0x0000024A74990150, 16 bytes long.
 Data: <8&#158; tJ           > 38 9E 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024A749886A0, 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 0x0000024A74990100, 16 bytes long.
 Data: < &#158; tJ           > 10 9E 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000024A74990010, 16 bytes long.
 Data: <&#232;  tJ           > E8 9D 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024A749901F0, 16 bytes long.
 Data: <&#192;  tJ           > C0 9D 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000024A74990920, 16 bytes long.
 Data: <   tJ           > 98 9D 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024A74990600, 16 bytes long.
 Data: <p  tJ           > 70 9D 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000024A7498FFC0, 16 bytes long.
 Data: <H  tJ           > 48 9D 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000024A74988D00, 32 bytes long.
 Data: <CUDA_DEVICE=4 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 34 00 50 55 
{275} normal block at 0x0000024A74990330, 16 bytes long.
 Data: <   tJ           > 20 9D 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000024A74989D20, 320 bytes long.
 Data: <0  tJ      tJ   > 30 03 99 74 4A 02 00 00 00 8D 98 74 4A 02 00 00 
{273} normal block at 0x0000024A749900B0, 16 bytes long.
 Data: <&#208;  tJ           > D0 12 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000024A749909C0, 16 bytes long.
 Data: <&#168;  tJ           > A8 12 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000024A74988580, 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 0x0000024A74990420, 16 bytes long.
 Data: <   tJ           > 80 12 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024A749887C0, 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 0x0000024A74990B50, 16 bytes long.
 Data: <&#200;  tJ           > C8 11 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024A74990380, 16 bytes long.
 Data: <&#160;  tJ           > A0 11 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024A74990E20, 16 bytes long.
 Data: <x  tJ           > 78 11 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000024A74990240, 16 bytes long.
 Data: <P  tJ           > 50 11 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024A74990880, 16 bytes long.
 Data: <(  tJ           > 28 11 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000024A7498FF70, 16 bytes long.
 Data: <   tJ           > 00 11 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000024A749908D0, 16 bytes long.
 Data: <&#224;&#171; tJ           > E0 AB 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000024A7498ABE0, 40 bytes long.
 Data: <&#208;  tJ   &#240;&#154;JvJ   > D0 08 99 74 4A 02 00 00 F0 9A 4A 76 4A 02 00 00 
{259} normal block at 0x0000024A749901A0, 16 bytes long.
 Data: <&#224;  tJ           > E0 10 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000024A749906A0, 16 bytes long.
 Data: <&#184;  tJ           > B8 10 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000024A74989300, 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 0x0000024A74990740, 16 bytes long.
 Data: <   tJ           > 90 10 99 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000024A74991090, 992 bytes long.
 Data: <@  tJ    &#147; tJ   > 40 07 99 74 4A 02 00 00 00 93 98 74 4A 02 00 00 
{91} normal block at 0x0000024A74988DC0, 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 0x0000024A749858D0, 16 bytes long.
 Data: < &#167; tJ           > 10 A7 98 74 4A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000024A7498A710, 40 bytes long.
 Data: <&#208;X tJ   &#192;  tJ   > D0 58 98 74 4A 02 00 00 C0 8D 98 74 4A 02 00 00 
{68} normal block at 0x0000024A749862D0, 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 0x0000024A74985CE0, 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 0x0000024A74986000, 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 0x0000024A74986190, 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 0x0000024A74985830, 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 0x0000024A74985BF0, 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 0x0000024A74985B50, 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 0x0000024A749857E0, 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 0x0000024A74986140, 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 0x0000024A749863C0, 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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