Task 38597170

Name MCL1_A28_A25_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND7917_0
Workunit 31553085
Created 8 Apr 2026, 7:43:15 UTC
Sent 8 Apr 2026, 7:54:34 UTC
Report deadline 13 Apr 2026, 7:54:34 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 48 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 220.75 MB
Peak swap size 3.05 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>
10:13:30 (17092): wrapper (7.9.26016): starting
10:13:33 (17092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A25_0.pdb
QB_A28_A25_0.xml
QB_A28_A25.inpcrd
QB_A28_A25_input.yaml
QB_A28_A25.pdb
QB_A28_A25.prmtop
QB_A28_A25_sys.xml
run.bat
run.sh
10:13:35 (17092): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:13:35 (17092): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\17\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\17\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\17\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 1
10:14:12 (17092): C:/Windows/system32/cmd.exe exited; CPU time 11.328125
10:14:12 (17092): app exit status: 0x16
10:14:12 (17092): 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: 513611 bytes.
Dumping objects ->
{3836863} normal block at 0x00000234AB44CA30, 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 0x00000234AB44CF00, 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 0x00000234AB44C870, 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 0x00000234AB44D6E0, 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 0x00000234AB44D4B0, 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 0x00000234AD07A540, 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 0x00000234ACFDA470, 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 0x00000234AB4464B0, 8 bytes long.
 Data: <  @&#171;4   > 00 00 40 AB 34 02 00 00 
{3835482} normal block at 0x00000234ACFDA7B0, 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 0x00000234AB447090, 8 bytes long.
 Data: <   &#173;4   > 10 19 12 AD 34 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000234AB4504B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000234AB4513F0, 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 0x00000234AB451F40, 16 bytes long.
 Data: < -E&#171;4           > 88 2D 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000234AB451860, 16 bytes long.
 Data: <`-E&#171;4           > 60 2D 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000234AB449A10, 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 0x00000234AB452440, 16 bytes long.
 Data: <8-E&#171;4           > 38 2D 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000234AB451810, 16 bytes long.
 Data: < -E&#171;4           > 10 2D 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000234AB452030, 16 bytes long.
 Data: <&#232;,E&#171;4           > E8 2C 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000234AB451FE0, 16 bytes long.
 Data: <&#192;,E&#171;4           > C0 2C 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000234AB44B480, 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 0x00000234AB4523F0, 16 bytes long.
 Data: <  E&#171;4           > 88 13 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000234AB449650, 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 0x00000234AB451B30, 16 bytes long.
 Data: <` E&#171;4           > 60 13 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000234AB4520D0, 16 bytes long.
 Data: <8 E&#171;4           > 38 13 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000234AB451E00, 16 bytes long.
 Data: <  E&#171;4           > 10 13 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000234AB452260, 16 bytes long.
 Data: <&#232; E&#171;4           > E8 12 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000234AB451680, 16 bytes long.
 Data: <&#192; E&#171;4           > C0 12 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000234AB4515E0, 16 bytes long.
 Data: <  E&#171;4           > 98 12 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000234AB449230, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x00000234AB451540, 16 bytes long.
 Data: <p E&#171;4           > 70 12 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000234AB451270, 320 bytes long.
 Data: <@ E&#171;4   0&#146;D&#171;4   > 40 15 45 AB 34 02 00 00 30 92 44 AB 34 02 00 00 
{273} normal block at 0x00000234AB451D10, 16 bytes long.
 Data: <&#160;,E&#171;4           > A0 2C 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000234AB4514F0, 16 bytes long.
 Data: <x,E&#171;4           > 78 2C 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000234AB449CB0, 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 0x00000234AB452300, 16 bytes long.
 Data: <P,E&#171;4           > 50 2C 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000234AB4494D0, 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 0x00000234AB451EF0, 16 bytes long.
 Data: < +E&#171;4           > 98 2B 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000234AB451A90, 16 bytes long.
 Data: <p+E&#171;4           > 70 2B 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000234AB451CC0, 16 bytes long.
 Data: <H+E&#171;4           > 48 2B 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000234AB451DB0, 16 bytes long.
 Data: < +E&#171;4           > 20 2B 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000234AB4517C0, 16 bytes long.
 Data: <&#248;*E&#171;4           > F8 2A 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000234AB452210, 16 bytes long.
 Data: <&#208;*E&#171;4           > D0 2A 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000234AB451EA0, 16 bytes long.
 Data: <p&#177;D&#171;4           > 70 B1 44 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000234AB44B170, 40 bytes long.
 Data: <&#160; E&#171;4   @&#165; &#173;4   > A0 1E 45 AB 34 02 00 00 40 A5 07 AD 34 02 00 00 
{259} normal block at 0x00000234AB451C20, 16 bytes long.
 Data: <&#176;*E&#171;4           > B0 2A 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000234AB4523A0, 16 bytes long.
 Data: < *E&#171;4           > 88 2A 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000234AB449470, 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 0x00000234AB451F90, 16 bytes long.
 Data: <`*E&#171;4           > 60 2A 45 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000234AB452A60, 992 bytes long.
 Data: <  E&#171;4   p&#148;D&#171;4   > 90 1F 45 AB 34 02 00 00 70 94 44 AB 34 02 00 00 
{91} normal block at 0x00000234AB449C50, 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 0x00000234AB4470E0, 16 bytes long.
 Data: < &#176;D&#171;4           > 90 B0 44 AB 34 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000234AB44B090, 40 bytes long.
 Data: <&#224;pD&#171;4   P&#156;D&#171;4   > E0 70 44 AB 34 02 00 00 50 9C 44 AB 34 02 00 00 
{68} normal block at 0x00000234AB447130, 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 0x00000234AB446410, 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 0x00000234AB446FF0, 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 0x00000234AB4471D0, 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 0x00000234AB446A00, 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 0x00000234AB446F50, 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 0x00000234AB446FA0, 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 0x00000234AB4463C0, 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 0x00000234AB446D20, 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 0x00000234AB446AA0, 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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