Task 38629273

Name cdk8_A31_A23_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND7486_5
Workunit 31577434
Created 25 Apr 2026, 2:34:07 UTC
Sent 25 Apr 2026, 2:34:21 UTC
Report deadline 30 Apr 2026, 2:34:21 UTC
Received 25 Apr 2026, 7:55:56 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649791
Run time 1 min 12 sec
CPU time 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,949.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 285.74 MB
Peak swap size 24.15 GB
Peak disk usage 2.74 GB

Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:53:44 (2736): wrapper (7.9.26016): starting
09:53:44 (2736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
09:53:45 (2736): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:53:45 (2736): 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\6\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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\openmm_async_re.py", line 427, in __init__
    self.service_worker = ommworkercls(self.basename, service_ommsys, self.keywords, compute = False, logger = self.logger)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 265, in _openmm_worker_makecontext
    self.simulation.loadState(self.basename + "_0.xml")
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\openmm\app\simulation.py", line 359, in loadState
    with open(file, 'r') as f:
         ^^^^^^^^^^^^^^^
FileNotFoundError: [Errno 2] No such file or directory: 'QB_A31_A23_0.xml'
09:54:09 (2736): C:/Windows/system32/cmd.exe exited; CPU time 13.687500
09:54:09 (2736): app exit status: 0x16
09:54:09 (2736): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 468697 bytes.
Dumping objects ->
{3835225} normal block at 0x000001D72B925CC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835214} normal block at 0x000001D72B925EF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835203} normal block at 0x000001D72B9262E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835192} normal block at 0x000001D72B925DA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835181} normal block at 0x000001D72B8FEAD0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835150} normal block at 0x000001D72D777FA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x000001D72D4DCB90, 140 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) : {3835136} normal block at 0x000001D72B8F7000, 8 bytes long.
 Data: <  N-&#215;   > 00 00 4E 2D D7 01 00 00 
{3834534} normal block at 0x000001D72D4DCFA0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000001D72B8F6EC0, 8 bytes long.
 Data: <&#208;&#237;&#132;-&#215;   > D0 ED 84 2D D7 01 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D72B8FF000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D72B8EC470, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000001D72B900EF0, 16 bytes long.
 Data: <(  +&#215;           > 28 15 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D72B900900, 16 bytes long.
 Data: <   +&#215;           > 00 15 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D72B8FA480, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000001D72B900590, 16 bytes long.
 Data: <&#216;  +&#215;           > D8 14 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D72B900B30, 16 bytes long.
 Data: <&#176;  +&#215;           > B0 14 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D72B900AE0, 16 bytes long.
 Data: <   +&#215;           > 88 14 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D72B900A90, 16 bytes long.
 Data: <`  +&#215;           > 60 14 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D72B8FE980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000001D72B900270, 16 bytes long.
 Data: <h  +&#215;           > 68 9D 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D72B8FA420, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000001D72B900360, 16 bytes long.
 Data: <@  +&#215;           > 40 9D 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D72B900D60, 16 bytes long.
 Data: <   +&#215;           > 18 9D 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D72B9004F0, 16 bytes long.
 Data: <&#240;&#156; +&#215;           > F0 9C 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D72B900810, 16 bytes long.
 Data: <&#200;&#156; +&#215;           > C8 9C 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D72B900090, 16 bytes long.
 Data: <&#160;&#156; +&#215;           > A0 9C 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D72B900C20, 16 bytes long.
 Data: <x&#156; +&#215;           > 78 9C 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D72B8FAA20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000001D72B9007C0, 16 bytes long.
 Data: <P&#156; +&#215;           > 50 9C 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D72B8F9C50, 320 bytes long.
 Data: <&#192;  +&#215;    &#170; +&#215;   > C0 07 90 2B D7 01 00 00 20 AA 8F 2B D7 01 00 00 
{270} normal block at 0x000001D72B900630, 16 bytes long.
 Data: <@  +&#215;           > 40 14 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D72B900F90, 16 bytes long.
 Data: <   +&#215;           > 18 14 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D72B8FAC00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000001D72B900220, 16 bytes long.
 Data: <&#240;  +&#215;           > F0 13 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D72B8FABA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000001D72B900B80, 16 bytes long.
 Data: <8  +&#215;           > 38 13 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D72B900770, 16 bytes long.
 Data: <   +&#215;           > 10 13 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D72B9001D0, 16 bytes long.
 Data: <&#232;  +&#215;           > E8 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D72B900F40, 16 bytes long.
 Data: <&#192;  +&#215;           > C0 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D72B900720, 16 bytes long.
 Data: <   +&#215;           > 98 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D72B9006D0, 16 bytes long.
 Data: <p  +&#215;           > 70 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D72B900680, 16 bytes long.
 Data: <&#160;&#232; +&#215;           > A0 E8 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D72B8FE8A0, 40 bytes long.
 Data: <   +&#215;   &#160; w-&#215;   > 80 06 90 2B D7 01 00 00 A0 7F 77 2D D7 01 00 00 
{256} normal block at 0x000001D72B900D10, 16 bytes long.
 Data: <P  +&#215;           > 50 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D72B900A40, 16 bytes long.
 Data: <(  +&#215;           > 28 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D72B8FAB40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000001D72B900310, 16 bytes long.
 Data: <   +&#215;           > 00 12 90 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D72B901200, 992 bytes long.
 Data: <   +&#215;   @&#171; +&#215;   > 10 03 90 2B D7 01 00 00 40 AB 8F 2B D7 01 00 00 
{88} normal block at 0x000001D72B8FAE40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000001D72B8F73C0, 16 bytes long.
 Data: <`&#234; +&#215;           > 60 EA 8F 2B D7 01 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000001D72B8FEA60, 40 bytes long.
 Data: <&#192;s +&#215;   @&#174; +&#215;   > C0 73 8F 2B D7 01 00 00 40 AE 8F 2B D7 01 00 00 
{65} normal block at 0x000001D72B8F6A10, 16 bytes long.
 Data: < &#234;&#198;&#189;&#247;           > 80 EA C6 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D72B8F7500, 16 bytes long.
 Data: <@&#233;&#198;&#189;&#247;           > 40 E9 C6 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D72B8F6B50, 16 bytes long.
 Data: <&#248;W&#195;&#189;&#247;           > F8 57 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D72B8F6920, 16 bytes long.
 Data: <&#216;W&#195;&#189;&#247;           > D8 57 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D72B8F77D0, 16 bytes long.
 Data: <P &#195;&#189;&#247;           > 50 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D72B8F72D0, 16 bytes long.
 Data: <0 &#195;&#189;&#247;           > 30 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D72B8F6B00, 16 bytes long.
 Data: <&#224; &#195;&#189;&#247;           > E0 02 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D72B8F7190, 16 bytes long.
 Data: <  &#195;&#189;&#247;           > 10 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D72B8F6CE0, 16 bytes long.
 Data: <p &#195;&#189;&#247;           > 70 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D72B8F6E20, 16 bytes long.
 Data: < &#192;&#193;&#189;&#247;           > 18 C0 C1 BD F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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