Task 38585094

Name	PFKFB3_A18_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND2436_0
Workunit	31548530
Created	18 Dec 2025, 19:49:15 UTC
Sent	18 Dec 2025, 19:49:17 UTC
Report deadline	23 Dec 2025, 19:49:17 UTC
Received	19 Dec 2025, 12:17:33 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	631134
Run time	1 hours 11 min 56 sec
CPU time	1 hours 9 min 17 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	83,568.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	775.74 MB
Peak swap size	7.26 GB
Peak disk usage	3.28 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>
20:50:50 (18848): wrapper (7.9.26016): starting
20:50:50 (18848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A36_0.pdb
QB_A18_A36_0.xml
QB_A18_A36_equil.pdb
QB_A18_A36.inpcrd
QB_A18_A36_input.yaml
QB_A18_A36_mdlambda.pdb
QB_A18_A36_min.pdb
QB_A18_A36_npt.pdb
QB_A18_A36.pdb
QB_A18_A36.prmtop
QB_A18_A36_sys.xml
QB_A18_A36_therm.pdb
run.bat
run.sh
20:50:52 (18848): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:50:52 (18848): 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\0\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\0\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835495} normal block at 0x000002298D6AD610, 8 bytes long.
 Data: <    )   > 00 00 B7 8D 29 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833974} normal block at 0x000002298D69DAB0, 1080 bytes long.
 Data: <$               > 24 81 00 00 CD CD CD CD C0 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002298D6A19E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:15:45 (33696): wrapper (7.9.26016): starting
13:15:45 (33696): 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\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
    self.load_checkpoint()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
    self.worker.simulation.loadState(ckptfile)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
    self.context.setState(mm.XmlSerializer.deserialize(xml))
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 19618, in deserialize
    raise ValueError("Invalid input string")
ValueError: Invalid input string

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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
    self._exit("Error when creating replica.")
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
    self.update_state_of_replica(repl)
  File "C:\ProgramData\BOINC\slots\0\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\0\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'
13:16:01 (33696): C:/Windows/system32/cmd.exe exited; CPU time 7.859375
13:16:01 (33696): app exit status: 0x16
13:16:01 (33696): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 378278 bytes.
Dumping objects ->
{1921} normal block at 0x000001FEC09C4060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1910} normal block at 0x000001FEC09C4220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1899} normal block at 0x000001FEC09C4140, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1888} normal block at 0x000001FEC09C3FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1877} normal block at 0x000001FEC09C4530, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1846} normal block at 0x000001FEC09B0210, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1833} normal block at 0x000001FEC09C5E00, 8 bytes long.
 Data: <        > 00 00 EE C0 FE 01 00 00 
{313} normal block at 0x000001FEC09C5BD0, 8 bytes long.
 Data: < o      > B0 6F 9C C0 FE 01 00 00 
{304} normal block at 0x000001FEC09B2650, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001FEC09C5E50, 16 bytes long.
 Data: < n              > B8 6E 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001FEC09C5DB0, 16 bytes long.
 Data: < n              > 90 6E 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FEC09C0220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001FEC09C6580, 16 bytes long.
 Data: <hn              > 68 6E 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FEC09C6490, 16 bytes long.
 Data: <@n              > 40 6E 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FEC09C62B0, 16 bytes long.
 Data: < n              > 18 6E 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FEC09C5D10, 16 bytes long.
 Data: < m              > F0 6D 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FEC09C3F80, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001FEC09C5F90, 16 bytes long.
 Data: <                > 08 F6 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FEC09BFF80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001FEC09C6080, 16 bytes long.
 Data: <                > E0 F5 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FEC09C6170, 16 bytes long.
 Data: <                > B8 F5 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FEC09C5F40, 16 bytes long.
 Data: <                > 90 F5 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FEC09C5C20, 16 bytes long.
 Data: <h               > 68 F5 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FEC09C6AD0, 16 bytes long.
 Data: <@               > 40 F5 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FEC09C6440, 16 bytes long.
 Data: <                > 18 F5 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FEC09C04C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001FEC09C67B0, 16 bytes long.
 Data: <                > F0 F4 9A C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FEC09AF4F0, 320 bytes long.
 Data: < g              > B0 67 9C C0 FE 01 00 00 C0 04 9C C0 FE 01 00 00 
{283} normal block at 0x000001FEC09C66C0, 16 bytes long.
 Data: < m              > D0 6D 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FEC09C68F0, 16 bytes long.
 Data: < m              > A8 6D 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FEC09C0460, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001FEC09C6B20, 16 bytes long.
 Data: < m              > 80 6D 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FEC09C01C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001FEC09C6A30, 16 bytes long.
 Data: < l              > C8 6C 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FEC09C6850, 16 bytes long.
 Data: < l              > A0 6C 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FEC09C63A0, 16 bytes long.
 Data: <xl              > 78 6C 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FEC09C5D60, 16 bytes long.
 Data: <Pl              > 50 6C 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FEC09C6670, 16 bytes long.
 Data: <(l              > 28 6C 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FEC09C5CC0, 16 bytes long.
 Data: < l              > 00 6C 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FEC09C6620, 16 bytes long.
 Data: <pC              > 70 43 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FEC09C4370, 40 bytes long.
 Data: < f              > 20 66 9C C0 FE 01 00 00 10 02 9B C0 FE 01 00 00 
{269} normal block at 0x000001FEC09C5C70, 16 bytes long.
 Data: < k              > E0 6B 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FEC09C6A80, 16 bytes long.
 Data: < k              > B8 6B 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FEC09BFC80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001FEC09C63F0, 16 bytes long.
 Data: < k              > 90 6B 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FEC09C6B90, 992 bytes long.
 Data: < c              > F0 63 9C C0 FE 01 00 00 80 FC 9B C0 FE 01 00 00 
{101} normal block at 0x000001FEC09C00A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001FEC09BDAC0, 16 bytes long.
 Data: < F              > 10 46 9C C0 FE 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001FEC09C4610, 40 bytes long.
 Data: <                > C0 DA 9B C0 FE 01 00 00 A0 00 9C C0 FE 01 00 00 
{78} normal block at 0x000001FEC09BDD40, 16 bytes long.
 Data: <                > 80 EA DA 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001FEC09BDF70, 16 bytes long.
 Data: <@               > 40 E9 DA 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001FEC09BE100, 16 bytes long.
 Data: < W              > F8 57 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001FEC09BD840, 16 bytes long.
 Data: < W              > D8 57 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FEC09BDA70, 16 bytes long.
 Data: <P               > 50 04 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FEC09BD930, 16 bytes long.
 Data: <0               > 30 04 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FEC09BD750, 16 bytes long.
 Data: <                > E0 02 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FEC09BE330, 16 bytes long.
 Data: <                > 10 04 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FEC09BE240, 16 bytes long.
 Data: <p               > 70 04 D7 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FEC09BE1A0, 16 bytes long.
 Data: <                > 18 C0 D5 10 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>