Task 38610950
| Name | hif2a_A29_A11_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND7179_0 |
| Workunit | 31563757 |
| Created | 15 Apr 2026, 14:29:58 UTC |
| Sent | 15 Apr 2026, 14:30:09 UTC |
| Report deadline | 20 Apr 2026, 14:30:09 UTC |
| Received | 15 Apr 2026, 21:29:37 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649791 |
| Run time | 1 hours 28 min 10 sec |
| CPU time | 1 hours 28 min 10 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,949.75 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 479.23 MB |
| Peak swap size | 24.69 GB |
| Peak disk usage | 3.28 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>
21:54:15 (28700): wrapper (7.9.26016): starting
21:54:15 (28700): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A11_0.pdb
QB_A29_A11_0.xml
QB_A29_A11.inpcrd
QB_A29_A11_input.yaml
QB_A29_A11.pdb
QB_A29_A11.prmtop
QB_A29_A11_sys.xml
run.bat
run.sh
21:54:16 (28700): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:54:16 (28700): 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\5\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\5\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.
23:27:46 (16548): wrapper (7.9.26016): starting
23:27:46 (16548): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\5\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\openmm_async_re.py", line 432, in __init__
replica = OMMReplicaATM(i, self.basename, self.service_worker, self.logger, self.keywords)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
self.load_checkpoint()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
self.worker.simulation.loadState(ckptfile)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
self.context.setState(mm.XmlSerializer.deserialize(xml))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\openmm\openmm.py", line 19627, in deserialize
return XmlSerializer._deserializeState(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\openmm\openmm.py", line 19590, in _deserializeState
return _openmm.XmlSerializer__deserializeState(inputString)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Unknown property 'z' in node '
'
During handling of the above exception, another exception occurred:
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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
self._exit("Error when creating replica.")
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
self.checkpointJob()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
self.update_state_of_replica(repl)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\openmm_async_re.py", line 86, in update_state_of_replica
stateid = self.status[repl]['stateid_current']
^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 131, in __getattribute__
return object.__getattribute__(self,name)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'openmm_job_RBFE' object has no attribute 'status'
23:28:06 (16548): C:/Windows/system32/cmd.exe exited; CPU time 6.796875
23:28:06 (16548): app exit status: 0x16
23:28:06 (16548): 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: 288428 bytes.
Dumping objects ->
{1576} normal block at 0x000001943B0A99D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1565} normal block at 0x000001943B0A9EA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1554} normal block at 0x000001943B0A9E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1543} normal block at 0x000001943B0A9C00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x000001943B0A9FF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1501} normal block at 0x000001943B09A4B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x000001943B094F00, 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) : {1487} normal block at 0x000001943B0AFCA0, 8 bytes long.
Data: < : > 00 00 FB 3A 94 01 00 00
{885} normal block at 0x000001943B096730, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001943B0AF750, 8 bytes long.
Data: <@ ; > 40 07 0B 3B 94 01 00 00
{291} normal block at 0x000001943B09C580, 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 0x000001943B0AF930, 16 bytes long.
Data: <H ; > 48 06 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001943B0AF7F0, 16 bytes long.
Data: < ; > 20 06 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001943B0AA930, 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 0x000001943B0AFC50, 16 bytes long.
Data: < ; > F8 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001943B0AF8E0, 16 bytes long.
Data: < ; > D0 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001943B0AFC00, 16 bytes long.
Data: < ; > A8 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001943B0AFBB0, 16 bytes long.
Data: < ; > 80 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001943B0A9F80, 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 0x000001943B0AFD40, 16 bytes long.
Data: <H ; > 48 F0 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001943B0AAB10, 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 0x000001943B0AFE30, 16 bytes long.
Data: < ; > 20 F0 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001943B0B00B0, 16 bytes long.
Data: < ; > F8 EF 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001943B0AF890, 16 bytes long.
Data: < ; > D0 EF 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001943B0AFB60, 16 bytes long.
Data: < ; > A8 EF 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001943B0AF2A0, 16 bytes long.
Data: < ; > 80 EF 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001943B0B0060, 16 bytes long.
Data: <X ; > 58 EF 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001943B0AAFF0, 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 0x000001943B0AF200, 16 bytes long.
Data: <0 ; > 30 EF 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001943B0AEF30, 320 bytes long.
Data: < ; ; > 00 F2 0A 3B 94 01 00 00 F0 AF 0A 3B 94 01 00 00
{270} normal block at 0x000001943B0AF1B0, 16 bytes long.
Data: <` ; > 60 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001943B0AFDE0, 16 bytes long.
Data: <8 ; > 38 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001943B0AA210, 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 0x000001943B0AFAC0, 16 bytes long.
Data: < ; > 10 05 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001943B0AAF90, 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 0x000001943B0AFF70, 16 bytes long.
Data: <X ; > 58 04 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001943B0AF250, 16 bytes long.
Data: <0 ; > 30 04 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001943B0AF9D0, 16 bytes long.
Data: < ; > 08 04 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001943B0AF5C0, 16 bytes long.
Data: < ; > E0 03 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001943B0AF570, 16 bytes long.
Data: < ; > B8 03 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001943B0AFB10, 16 bytes long.
Data: < ; > 90 03 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001943B0AF700, 16 bytes long.
Data: <` ; > 60 99 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001943B0A9960, 40 bytes long.
Data: < ; ; > 00 F7 0A 3B 94 01 00 00 B0 A4 09 3B 94 01 00 00
{256} normal block at 0x000001943B0AF840, 16 bytes long.
Data: <p ; > 70 03 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001943B0AF660, 16 bytes long.
Data: <H ; > 48 03 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001943B0AAF30, 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 0x000001943B0AF6B0, 16 bytes long.
Data: < ; > 20 03 0B 3B 94 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001943B0B0320, 992 bytes long.
Data: < ; 0 ; > B0 F6 0A 3B 94 01 00 00 30 AF 0A 3B 94 01 00 00
{88} normal block at 0x000001943B0AA870, 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 0x000001943B0A6B40, 16 bytes long.
Data: <` ; > 60 A0 0A 3B 94 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001943B0AA060, 40 bytes long.
Data: <@k ; p ; > 40 6B 0A 3B 94 01 00 00 70 A8 0A 3B 94 01 00 00
{65} normal block at 0x000001943B0A79A0, 16 bytes long.
Data: < } > 80 EA 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001943B0A6AF0, 16 bytes long.
Data: <@ } > 40 E9 7D 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001943B0A7040, 16 bytes long.
Data: < Wz > F8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001943B0A6BE0, 16 bytes long.
Data: < Wz > D8 57 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001943B0A7770, 16 bytes long.
Data: <P z > 50 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001943B0A6FF0, 16 bytes long.
Data: <0 z > 30 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001943B0A7950, 16 bytes long.
Data: < z > E0 02 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001943B0A76D0, 16 bytes long.
Data: < z > 10 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001943B0A7630, 16 bytes long.
Data: <p z > 70 04 7A 88 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001943B0A75E0, 16 bytes long.
Data: < x > 18 C0 78 88 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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