Task 38597018

Name BACE_A32_A35_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-0-6-RND0754_0
Workunit 31552936
Created 8 Apr 2026, 7:39:09 UTC
Sent 8 Apr 2026, 7:54:52 UTC
Report deadline 13 Apr 2026, 7:54:52 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 54 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 181.48 MB
Peak swap size 3.00 GB
Peak disk usage 3.99 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>
10:13:33 (12496): wrapper (7.9.26016): starting
10:13:33 (12496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A35_0.pdb
QB_A32_A35_0.xml
QB_A32_A35.inpcrd
QB_A32_A35_input.yaml
QB_A32_A35.pdb
QB_A32_A35.prmtop
QB_A32_A35_sys.xml
run.bat
run.sh
10:13:36 (12496): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:13:36 (12496): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\10\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\10\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\10\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
    _openmm.Context_swiginit(self, _openmm.new_Context(*args))
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 2
10:14:23 (12496): C:/Windows/system32/cmd.exe exited; CPU time 19.156250
10:14:23 (12496): app exit status: 0x16
10:14:23 (12496): 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: 614163 bytes.
Dumping objects ->
{3836863} normal block at 0x0000018F20439980, 48 bytes long.
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{3836852} normal block at 0x0000018F20439D70, 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 0x0000018F2043A2B0, 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 0x0000018F20439C20, 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 0x0000018F20439EC0, 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 0x0000018F203DA7C0, 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 0x0000018F20437960, 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 0x0000018F1E9665F0, 8 bytes long.
 Data: <  &#146;     > 00 00 92 1E 8F 01 00 00 
{3835482} normal block at 0x0000018F20437CA0, 141 bytes long.
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{3833955} normal block at 0x0000018F1E967090, 8 bytes long.
 Data: < &#233;2     > 10 E9 32 20 8F 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000018F1E9704B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018F1E9713F0, 80 bytes long.
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{293} normal block at 0x0000018F1E971CC0, 16 bytes long.
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{292} normal block at 0x0000018F1E971C70, 16 bytes long.
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{291} normal block at 0x0000018F1E969E90, 32 bytes long.
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{290} normal block at 0x0000018F1E972080, 16 bytes long.
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{289} normal block at 0x0000018F1E9722B0, 16 bytes long.
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{288} normal block at 0x0000018F1E9719A0, 16 bytes long.
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{287} normal block at 0x0000018F1E971EF0, 16 bytes long.
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{286} normal block at 0x0000018F1E96B410, 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 0x0000018F1E971540, 16 bytes long.
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{284} normal block at 0x0000018F1E969DD0, 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 0x0000018F1E972260, 16 bytes long.
 Data: <` &#151;             > 60 13 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018F1E971BD0, 16 bytes long.
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{280} normal block at 0x0000018F1E971AE0, 16 bytes long.
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{279} normal block at 0x0000018F1E971E00, 16 bytes long.
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{278} normal block at 0x0000018F1E971FE0, 16 bytes long.
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{277} normal block at 0x0000018F1E9721C0, 16 bytes long.
 Data: <  &#151;             > 98 12 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018F1E96A0D0, 32 bytes long.
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{275} normal block at 0x0000018F1E971E50, 16 bytes long.
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{274} normal block at 0x0000018F1E971270, 320 bytes long.
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{273} normal block at 0x0000018F1E971950, 16 bytes long.
 Data: <&#160;,&#151;             > A0 2C 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018F1E9715E0, 16 bytes long.
 Data: <x,&#151;             > 78 2C 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018F1E96A010, 32 bytes long.
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{270} normal block at 0x0000018F1E971720, 16 bytes long.
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{269} normal block at 0x0000018F1E969AD0, 32 bytes long.
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{268} normal block at 0x0000018F1E971900, 16 bytes long.
 Data: < +&#151;             > 98 2B 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018F1E971B30, 16 bytes long.
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{266} normal block at 0x0000018F1E971D10, 16 bytes long.
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{265} normal block at 0x0000018F1E9714F0, 16 bytes long.
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{264} normal block at 0x0000018F1E972300, 16 bytes long.
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{263} normal block at 0x0000018F1E971630, 16 bytes long.
 Data: <&#208;*&#151;             > D0 2A 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018F1E971C20, 16 bytes long.
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{260} normal block at 0x0000018F1E96B720, 40 bytes long.
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{259} normal block at 0x0000018F1E9718B0, 16 bytes long.
 Data: <&#176;*&#151;             > B0 2A 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018F1E971A90, 16 bytes long.
 Data: < *&#151;             > 88 2A 97 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018F1E96A070, 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 0x0000018F1E971F90, 16 bytes long.
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{255} normal block at 0x0000018F1E972A60, 992 bytes long.
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{91} normal block at 0x0000018F1E9699B0, 32 bytes long.
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{90} normal block at 0x0000018F1E966820, 16 bytes long.
 Data: <@&#182;&#150;             > 40 B6 96 1E 8F 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000018F1E96B640, 40 bytes long.
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{68} normal block at 0x0000018F1E967040, 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 0x0000018F1E966550, 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 0x0000018F1E966BE0, 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 0x0000018F1E9666E0, 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 0x0000018F1E966370, 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 0x0000018F1E966B40, 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 0x0000018F1E966F50, 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 0x0000018F1E9672C0, 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 0x0000018F1E966410, 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 0x0000018F1E966FA0, 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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