Task 38625550

Name cdk8_A06_A26_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3603_1
Workunit 31575179
Created 23 Apr 2026, 19:29:12 UTC
Sent 23 Apr 2026, 19:29:16 UTC
Report deadline 28 Apr 2026, 19:29:16 UTC
Received 24 Apr 2026, 5:16:05 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 550955
Run time 53 sec
CPU time 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,247.06 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 200.42 MB
Peak swap size 9.03 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>
07:14:53 (2024): wrapper (7.9.26016): starting
07:14:53 (2024): 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
07:14:55 (2024): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:14:55 (2024): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
    self.start_worker()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
    self._openmm_worker_makecontext()
  File "C:\ProgramData\BOINC\slots\9\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\9\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'
07:15:33 (2024): C:/Windows/system32/cmd.exe exited; CPU time 16.312500
07:15:33 (2024): app exit status: 0x16
07:15:33 (2024): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 546959 bytes.
Dumping objects ->
{3835254} normal block at 0x0000013D4496E500, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000013D4496DD20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x0000013D4496DEE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835221} normal block at 0x0000013D4496E030, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835210} normal block at 0x0000013D42B76530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835179} normal block at 0x0000013D449BC6F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835168} normal block at 0x0000013D42C4EEB0, 235 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) : {3835165} normal block at 0x0000013D42B6D610, 8 bytes long.
 Data: <   C=   > 00 00 05 43 3D 01 00 00 
{3834563} normal block at 0x0000013D42B9BDF0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000013D42B6D2F0, 8 bytes long.
 Data: <0&#169;&#185;B=   > 30 A9 B9 42 3D 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000013D42B61700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000013D42B61B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000013D42B769B0, 16 bytes long.
 Data: <H &#183;B=           > 48 0A B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000013D42B77630, 16 bytes long.
 Data: <  &#183;B=           > 20 0A B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000013D42B71780, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000013D42B77720, 16 bytes long.
 Data: <&#248;	&#183;B=           > F8 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000013D42B774F0, 16 bytes long.
 Data: <&#208;	&#183;B=           > D0 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000013D42B774A0, 16 bytes long.
 Data: <&#168;	&#183;B=           > A8 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000013D42B76960, 16 bytes long.
 Data: < 	&#183;B=           > 80 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000013D42B76370, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000013D42B777C0, 16 bytes long.
 Data: <&#232;&#238;&#181;B=           > E8 EE B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000013D42B714E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000013D42B775E0, 16 bytes long.
 Data: <&#192;&#238;&#181;B=           > C0 EE B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000013D42B76A00, 16 bytes long.
 Data: < &#238;&#181;B=           > 98 EE B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000013D42B77450, 16 bytes long.
 Data: <p&#238;&#181;B=           > 70 EE B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000013D42B77400, 16 bytes long.
 Data: <H&#238;&#181;B=           > 48 EE B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000013D42B773B0, 16 bytes long.
 Data: < &#238;&#181;B=           > 20 EE B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000013D42B77360, 16 bytes long.
 Data: <&#248;&#237;&#181;B=           > F8 ED B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000013D42B70FA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000013D42B76EB0, 16 bytes long.
 Data: <&#208;&#237;&#181;B=           > D0 ED B5 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000013D42B5EDD0, 320 bytes long.
 Data: <&#176;n&#183;B=   &#160; &#183;B=   > B0 6E B7 42 3D 01 00 00 A0 0F B7 42 3D 01 00 00 
{275} normal block at 0x0000013D42B77040, 16 bytes long.
 Data: <`	&#183;B=           > 60 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000013D42B77770, 16 bytes long.
 Data: <8	&#183;B=           > 38 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000013D42B71A20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000013D42B77310, 16 bytes long.
 Data: < 	&#183;B=           > 10 09 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000013D42B710C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000013D42B76B90, 16 bytes long.
 Data: <X &#183;B=           > 58 08 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000013D42B772C0, 16 bytes long.
 Data: <0 &#183;B=           > 30 08 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000013D42B76BE0, 16 bytes long.
 Data: <  &#183;B=           > 08 08 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000013D42B77220, 16 bytes long.
 Data: <&#224; &#183;B=           > E0 07 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000013D42B771D0, 16 bytes long.
 Data: <&#184; &#183;B=           > B8 07 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000013D42B77540, 16 bytes long.
 Data: <  &#183;B=           > 90 07 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000013D42B77180, 16 bytes long.
 Data: <&#240;f&#183;B=           > F0 66 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000013D42B766F0, 40 bytes long.
 Data: < q&#183;B=   &#240;&#198;&#155;D=   > 80 71 B7 42 3D 01 00 00 F0 C6 9B 44 3D 01 00 00 
{261} normal block at 0x0000013D42B76CD0, 16 bytes long.
 Data: <p &#183;B=           > 70 07 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000013D42B76C30, 16 bytes long.
 Data: <H &#183;B=           > 48 07 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000013D42B70C40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000013D42B76E60, 16 bytes long.
 Data: <  &#183;B=           > 20 07 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000013D42B70720, 992 bytes long.
 Data: <`n&#183;B=   @ &#183;B=   > 60 6E B7 42 3D 01 00 00 40 0C B7 42 3D 01 00 00 
{93} normal block at 0x0000013D42B70D00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000013D42B6D9D0, 16 bytes long.
 Data: <`g&#183;B=           > 60 67 B7 42 3D 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000013D42B76760, 40 bytes long.
 Data: <&#208;&#217;&#182;B=     &#183;B=   > D0 D9 B6 42 3D 01 00 00 00 0D B7 42 3D 01 00 00 
{70} normal block at 0x0000013D42B6DED0, 16 bytes long.
 Data: < &#234;&#209; &#246;           > 80 EA D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000013D42B6D700, 16 bytes long.
 Data: <@&#233;&#209; &#246;           > 40 E9 D1 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000013D42B6D6B0, 16 bytes long.
 Data: <&#248;W&#206; &#246;           > F8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000013D42B6D520, 16 bytes long.
 Data: <&#216;W&#206; &#246;           > D8 57 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000013D42B6D8E0, 16 bytes long.
 Data: <P &#206; &#246;           > 50 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000013D42B6D750, 16 bytes long.
 Data: <0 &#206; &#246;           > 30 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000013D42B6D1B0, 16 bytes long.
 Data: <&#224; &#206; &#246;           > E0 02 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000013D42B6D5C0, 16 bytes long.
 Data: <  &#206; &#246;           > 10 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000013D42B6D250, 16 bytes long.
 Data: <p &#206; &#246;           > 70 04 CE 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000013D42B6DE80, 16 bytes long.
 Data: < &#192;&#204; &#246;           > 18 C0 CC 05 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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