Task 38628083

Name cdk8_A11_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND7716_1
Workunit 31577795
Created 24 Apr 2026, 15:47:07 UTC
Sent 24 Apr 2026, 15:47:26 UTC
Report deadline 29 Apr 2026, 15:47:26 UTC
Received 24 Apr 2026, 15:51:41 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641876
Run time 2 min 22 sec
CPU time 46 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 48,744.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 618.98 MB
Peak swap size 9.47 GB
Peak disk usage 1.60 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:48:53 (11440): wrapper (7.9.26016): starting
17:48:53 (11440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A26_0.pdb
QB_A11_A26_0.xml
QB_A11_A26.inpcrd
QB_A11_A26_input.yaml
QB_A11_A26.pdb
QB_A11_A26.prmtop
QB_A11_A26_sys.xml
run.bat
run.sh
17:48:55 (11440): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:48:55 (11440): 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.

bzip2: Data integrity error when decompressing.
	Input file = (stdin), output file = (stdout)

It is possible that the compressed file(s) have become corrupted.
You can use the -tvv option to test integrity of such files.

You can use the `bzip2recover' program to attempt to recover
data from undamaged sections of corrupted files.

tar: Unexpected EOF in archive
tar: Unexpected EOF in archive
tar: Error is not recoverable: exiting now
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
    self.load_checkpoint()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
    self.worker.simulation.loadState(ckptfile)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
    self.context.setState(mm.XmlSerializer.deserialize(xml))
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\openmm.py", line 19627, in deserialize
    return XmlSerializer._deserializeState(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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\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 434, in __init__
    self._exit("Error when creating replica.")
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
    self.update_state_of_replica(repl)
  File "C:\ProgramData\BOINC\slots\9\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\9\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'
17:49:58 (11440): C:/Windows/system32/cmd.exe exited; CPU time 46.765625
17:49:58 (11440): app exit status: 0x16
17:49:58 (11440): called boinc_finish(195)
0 bytes in 0 Free Blocks.
766 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: 1326115 bytes.
Dumping objects ->
{3835293} normal block at 0x0000019E39528980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x0000019E39528D00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x0000019E39528A60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835260} normal block at 0x0000019E39528D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000019E395288A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835218} normal block at 0x0000019E3B306D40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x0000019E394F1500, 255 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) : {3835204} normal block at 0x0000019E394FD9F0, 8 bytes long.
 Data: <  M9&#158;   > 00 00 4D 39 9E 01 00 00 
{3834587} normal block at 0x0000019E394F1140, 255 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 0x0000019E394FD4A0, 8 bytes long.
 Data: < &#215;N9&#158;   > 10 D7 4E 39 9E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019E394F13C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000019E394F2220, 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 0x0000019E39505F30, 16 bytes long.
 Data: <&#216;fP9&#158;           > D8 66 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019E39505BC0, 16 bytes long.
 Data: <&#176;fP9&#158;           > B0 66 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000019E39500AA0, 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 0x0000019E39505B70, 16 bytes long.
 Data: < fP9&#158;           > 88 66 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019E39505B20, 16 bytes long.
 Data: <`fP9&#158;           > 60 66 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000019E395061B0, 16 bytes long.
 Data: <8fP9&#158;           > 38 66 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019E39506250, 16 bytes long.
 Data: < fP9&#158;           > 10 66 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019E39503B90, 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 0x0000019E39505580, 16 bytes long.
 Data: <H O9&#158;           > 48 07 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019E39500B60, 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 0x0000019E39506160, 16 bytes long.
 Data: <  O9&#158;           > 20 07 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019E39505AD0, 16 bytes long.
 Data: <&#248; O9&#158;           > F8 06 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019E39505530, 16 bytes long.
 Data: <&#208; O9&#158;           > D0 06 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019E39505670, 16 bytes long.
 Data: <&#168; O9&#158;           > A8 06 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019E39505D50, 16 bytes long.
 Data: <  O9&#158;           > 80 06 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019E39506110, 16 bytes long.
 Data: <X O9&#158;           > 58 06 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019E395014C0, 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 0x0000019E39505CB0, 16 bytes long.
 Data: <0 O9&#158;           > 30 06 4F 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019E394F0630, 320 bytes long.
 Data: <&#176;\P9&#158;   &#192; P9&#158;   > B0 5C 50 39 9E 01 00 00 C0 14 50 39 9E 01 00 00 
{275} normal block at 0x0000019E39505440, 16 bytes long.
 Data: <&#240;eP9&#158;           > F0 65 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019E39505800, 16 bytes long.
 Data: <&#200;eP9&#158;           > C8 65 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019E39500D40, 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 0x0000019E39505A30, 16 bytes long.
 Data: <&#160;eP9&#158;           > A0 65 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019E39501760, 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 0x0000019E39505990, 16 bytes long.
 Data: <&#232;dP9&#158;           > E8 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019E39505C60, 16 bytes long.
 Data: <&#192;dP9&#158;           > C0 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000019E395053F0, 16 bytes long.
 Data: < dP9&#158;           > 98 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019E395055D0, 16 bytes long.
 Data: <pdP9&#158;           > 70 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019E39505E90, 16 bytes long.
 Data: <HdP9&#158;           > 48 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019E39505C10, 16 bytes long.
 Data: < dP9&#158;           > 20 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019E39505620, 16 bytes long.
 Data: <&#160;7P9&#158;           > A0 37 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019E395037A0, 40 bytes long.
 Data: < VP9&#158;   @m0;&#158;   > 20 56 50 39 9E 01 00 00 40 6D 30 3B 9E 01 00 00 
{261} normal block at 0x0000019E39506200, 16 bytes long.
 Data: < dP9&#158;           > 00 64 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019E39505F80, 16 bytes long.
 Data: <&#216;cP9&#158;           > D8 63 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019E39501580, 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 0x0000019E39505940, 16 bytes long.
 Data: <&#176;cP9&#158;           > B0 63 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019E395063B0, 992 bytes long.
 Data: <@YP9&#158;     P9&#158;   > 40 59 50 39 9E 01 00 00 80 15 50 39 9E 01 00 00 
{93} normal block at 0x0000019E39500920, 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 0x0000019E394FD7C0, 16 bytes long.
 Data: <`9P9&#158;           > 60 39 50 39 9E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000019E39503960, 40 bytes long.
 Data: <&#192;&#215;O9&#158;    	P9&#158;   > C0 D7 4F 39 9E 01 00 00 20 09 50 39 9E 01 00 00 
{70} normal block at 0x0000019E394FD130, 16 bytes long.
 Data: < &#234;8'&#247;           > 80 EA 38 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000019E394FD270, 16 bytes long.
 Data: <@&#233;8'&#247;           > 40 E9 38 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000019E394FDC70, 16 bytes long.
 Data: <&#248;W5'&#247;           > F8 57 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019E394FD180, 16 bytes long.
 Data: <&#216;W5'&#247;           > D8 57 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019E394FDCC0, 16 bytes long.
 Data: <P 5'&#247;           > 50 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019E394FD630, 16 bytes long.
 Data: <0 5'&#247;           > 30 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019E394FDA90, 16 bytes long.
 Data: <&#224; 5'&#247;           > E0 02 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019E394FD450, 16 bytes long.
 Data: <  5'&#247;           > 10 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019E394FD540, 16 bytes long.
 Data: <p 5'&#247;           > 70 04 35 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019E394FD720, 16 bytes long.
 Data: < &#192;3'&#247;           > 18 C0 33 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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