Task 38638222

Name cdk8_A06_A26_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4461_6
Workunit 31575183
Created 30 Apr 2026, 3:08:47 UTC
Sent 30 Apr 2026, 3:08:56 UTC
Report deadline 5 May 2026, 3:08:56 UTC
Received 30 Apr 2026, 3:11:36 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646690
Run time 1 min 16 sec
CPU time 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 34,109.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 336.41 MB
Peak swap size 12.18 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:09:50 (25816): wrapper (7.9.26016): starting
05:09:50 (25816): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A26.inpcrd
QB_A06_A26_input.yaml
QB_A06_A26.pdb
QB_A06_A26.prmtop
QB_A06_A26_sys.xml
run.bat
run.sh
05:09:51 (25816): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:09:51 (25816): 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_A06_A26_0.xml'
05:10:16 (25816): C:/Windows/system32/cmd.exe exited; CPU time 13.375000
05:10:16 (25816): app exit status: 0x16
05:10:16 (25816): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 596877 bytes.
Dumping objects ->
{3835272} normal block at 0x00000214609B4A70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x00000214609B4A00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835250} normal block at 0x00000214609B4DF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835239} normal block at 0x00000214609B4BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x00000214609B4CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835197} normal block at 0x0000021462754820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835186} normal block at 0x000002146276E5D0, 102 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) : {3835183} normal block at 0x00000214609ADFD0, 8 bytes long.
 Data: <  &#149;`    > 00 00 95 60 14 02 00 00 
{3834562} normal block at 0x000002146276F020, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000214609AD120, 8 bytes long.
 Data: <&#240;&#214; `    > F0 D6 99 60 14 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000214609A13A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000214609A1FC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000214609B5450, 16 bytes long.
 Data: <8g&#155;`            > 38 67 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000214609B63A0, 16 bytes long.
 Data: < g&#155;`            > 10 67 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000214609B1100, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000214609B54A0, 16 bytes long.
 Data: <&#232;f&#155;`            > E8 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000214609B5770, 16 bytes long.
 Data: <&#192;f&#155;`            > C0 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000214609B5680, 16 bytes long.
 Data: < f&#155;`            > 98 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000214609B6300, 16 bytes long.
 Data: <pf&#155;`            > 70 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000214609B48B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x00000214609B6260, 16 bytes long.
 Data: <( &#154;`            > 28 07 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000214609B1220, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x00000214609B6210, 16 bytes long.
 Data: <  &#154;`            > 00 07 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000214609B5F40, 16 bytes long.
 Data: <&#216; &#154;`            > D8 06 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000214609B5590, 16 bytes long.
 Data: <&#176; &#154;`            > B0 06 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000214609B61C0, 16 bytes long.
 Data: <  &#154;`            > 88 06 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000214609B5900, 16 bytes long.
 Data: <` &#154;`            > 60 06 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000214609B54F0, 16 bytes long.
 Data: <8 &#154;`            > 38 06 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000214609B0E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000214609B59A0, 16 bytes long.
 Data: <  &#154;`            > 10 06 9A 60 14 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000214609A0610, 320 bytes long.
 Data: <&#160;Y&#155;`      &#155;`    > A0 59 9B 60 14 02 00 00 00 0E 9B 60 14 02 00 00 
{274} normal block at 0x00000214609B5810, 16 bytes long.
 Data: <Pf&#155;`            > 50 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000214609B5540, 16 bytes long.
 Data: <(f&#155;`            > 28 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000214609B1820, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000214609B5EF0, 16 bytes long.
 Data: < f&#155;`            > 00 66 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000214609B0BC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000214609B5D60, 16 bytes long.
 Data: <He&#155;`            > 48 65 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000214609B5AE0, 16 bytes long.
 Data: < e&#155;`            > 20 65 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000214609B6030, 16 bytes long.
 Data: <&#248;d&#155;`            > F8 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000214609B5E50, 16 bytes long.
 Data: <&#208;d&#155;`            > D0 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000214609B62B0, 16 bytes long.
 Data: <&#168;d&#155;`            > A8 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000214609B5EA0, 16 bytes long.
 Data: < d&#155;`            > 80 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000214609B5C20, 16 bytes long.
 Data: <PK&#155;`            > 50 4B 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000214609B4B50, 40 bytes long.
 Data: < \&#155;`     Hub    > 20 5C 9B 60 14 02 00 00 20 48 75 62 14 02 00 00 
{260} normal block at 0x00000214609B5DB0, 16 bytes long.
 Data: <`d&#155;`            > 60 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000214609B5F90, 16 bytes long.
 Data: <8d&#155;`            > 38 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000214609B10A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000214609B6170, 16 bytes long.
 Data: < d&#155;`            > 10 64 9B 60 14 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000214609B6410, 992 bytes long.
 Data: <pa&#155;`    &#160; &#155;`    > 70 61 9B 60 14 02 00 00 A0 10 9B 60 14 02 00 00 
{92} normal block at 0x00000214609B0980, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x00000214609AD350, 16 bytes long.
 Data: <&#240;&#197; `            > F0 C5 99 60 14 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002146099C5F0, 40 bytes long.
 Data: <P&#211;&#154;`     	&#155;`    > 50 D3 9A 60 14 02 00 00 80 09 9B 60 14 02 00 00 
{69} normal block at 0x00000214609AD440, 16 bytes long.
 Data: < &#234;H &#246;           > 80 EA 48 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000214609AD2B0, 16 bytes long.
 Data: <@&#233;H &#246;           > 40 E9 48 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000214609AD1C0, 16 bytes long.
 Data: <&#248;WE &#246;           > F8 57 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000214609AD940, 16 bytes long.
 Data: <&#216;WE &#246;           > D8 57 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000214609AD800, 16 bytes long.
 Data: <P E &#246;           > 50 04 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000214609AD530, 16 bytes long.
 Data: <0 E &#246;           > 30 04 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000214609AD990, 16 bytes long.
 Data: <&#224; E &#246;           > E0 02 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000214609AD4E0, 16 bytes long.
 Data: <  E &#246;           > 10 04 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000214609ADA30, 16 bytes long.
 Data: <p E &#246;           > 70 04 45 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000214609AD080, 16 bytes long.
 Data: < &#192;C &#246;           > 18 C0 43 1E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra