Task 38633685

Name MCL1_RE_A42_A32_r0_2-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-3-6-RND5235_3
Workunit 31578669
Created 27 Apr 2026, 9:14:51 UTC
Sent 27 Apr 2026, 9:15:31 UTC
Report deadline 2 May 2026, 9:15:31 UTC
Received 27 Apr 2026, 16:01:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 617107
Run time 5 min 36 sec
CPU time 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 12,352.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 293.95 MB
Peak swap size 7.63 GB
Peak disk usage 4.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:58:15 (64632): wrapper (7.9.26016): starting
11:58:15 (64632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A42_A32_0.pdb
QB_A42_A32_0.xml
QB_A42_A32.inpcrd
QB_A42_A32_input.yaml
QB_A42_A32.pdb
QB_A42_A32.prmtop
QB_A42_A32_sys.xml
run.bat
run.sh
11:58:16 (64632): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:58:16 (64632): 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\15\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\15\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\15\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\15\Lib\site-packages\atom_openmm\ommreplica.py", line 41, in __init__
    self.load_checkpoint()
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\ommreplica.py", line 79, in load_checkpoint
    self.worker.simulation.loadState(ckptfile)
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\openmm\app\simulation.py", line 363, in loadState
    self.context.setState(mm.XmlSerializer.deserialize(xml))
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\openmm\openmm.py", line 19627, in deserialize
    return XmlSerializer._deserializeState(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\openmm\openmm.py", line 19590, in _deserializeState
    return _openmm.XmlSerializer__deserializeState(inputString)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Unknown property 'z' in node 'Position'

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\15\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\openmm_async_re.py", line 434, in __init__
    self._exit("Error when creating replica.")
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\async_re.py", line 69, in _exit
    self.checkpointJob()
  File "C:\ProgramData\BOINC\slots\15\Lib\site-packages\atom_openmm\openmm_async_re.py", line 48, in checkpointJob
    self.update_state_of_replica(repl)
  File "C:\ProgramData\BOINC\slots\15\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\15\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'
11:59:28 (64632): C:/Windows/system32/cmd.exe exited; CPU time 29.265625
11:59:28 (64632): app exit status: 0x16
11:59:28 (64632): 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: 1232379 bytes.
Dumping objects ->
{3835487} normal block at 0x000001E6680CC420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000001E6680CCDC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x000001E6680CCF10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835454} normal block at 0x000001E666374770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x000001E666374690, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835412} normal block at 0x000001E668116600, 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) : {3835399} normal block at 0x000001E66636CDA0, 8 bytes long.
 Data: <  0f&#230;   > 00 00 30 66 E6 01 00 00 
{3833959} normal block at 0x000001E66636CD50, 8 bytes long.
 Data: <@&#216; h&#230;   > 40 D8 12 68 E6 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001E666361D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001E66635E870, 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 0x000001E666375DD0, 16 bytes long.
 Data: <8d7f&#230;           > 38 64 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E666375BF0, 16 bytes long.
 Data: < d7f&#230;           > 10 64 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E666370CE0, 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 0x000001E666375BA0, 16 bytes long.
 Data: <&#232;c7f&#230;           > E8 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E666375600, 16 bytes long.
 Data: <&#192;c7f&#230;           > C0 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E6663758D0, 16 bytes long.
 Data: < c7f&#230;           > 98 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E666375510, 16 bytes long.
 Data: <pc7f&#230;           > 70 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E666374B60, 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 0x000001E6663754C0, 16 bytes long.
 Data: < &6f&#230;           > 88 26 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E666370740, 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 0x000001E666375920, 16 bytes long.
 Data: <`&6f&#230;           > 60 26 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E666375330, 16 bytes long.
 Data: <8&6f&#230;           > 38 26 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E666375470, 16 bytes long.
 Data: < &6f&#230;           > 10 26 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E6663753D0, 16 bytes long.
 Data: <&#232;%6f&#230;           > E8 25 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E666375880, 16 bytes long.
 Data: <&#192;%6f&#230;           > C0 25 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E6663752E0, 16 bytes long.
 Data: < %6f&#230;           > 98 25 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E666370EC0, 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 0x000001E666375290, 16 bytes long.
 Data: <p%6f&#230;           > 70 25 36 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E666362570, 320 bytes long.
 Data: < R7f&#230;   &#192; 7f&#230;   > 90 52 37 66 E6 01 00 00 C0 0E 37 66 E6 01 00 00 
{275} normal block at 0x000001E666375830, 16 bytes long.
 Data: <Pc7f&#230;           > 50 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E666375B50, 16 bytes long.
 Data: <(c7f&#230;           > 28 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E666370C80, 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 0x000001E6663755B0, 16 bytes long.
 Data: < c7f&#230;           > 00 63 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E666370BC0, 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 0x000001E6663759C0, 16 bytes long.
 Data: <Hb7f&#230;           > 48 62 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E666375D80, 16 bytes long.
 Data: < b7f&#230;           > 20 62 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E666375E70, 16 bytes long.
 Data: <&#248;a7f&#230;           > F8 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E666375650, 16 bytes long.
 Data: <&#208;a7f&#230;           > D0 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E666375790, 16 bytes long.
 Data: <&#168;a7f&#230;           > A8 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E666375150, 16 bytes long.
 Data: < a7f&#230;           > 80 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E6663751F0, 16 bytes long.
 Data: < J7f&#230;           > 10 4A 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E666374A10, 40 bytes long.
 Data: <&#240;Q7f&#230;    f h&#230;   > F0 51 37 66 E6 01 00 00 00 66 11 68 E6 01 00 00 
{261} normal block at 0x000001E666375970, 16 bytes long.
 Data: <`a7f&#230;           > 60 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E666375240, 16 bytes long.
 Data: <8a7f&#230;           > 38 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E666371340, 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 0x000001E666375420, 16 bytes long.
 Data: < a7f&#230;           > 10 61 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E666376110, 992 bytes long.
 Data: < T7f&#230;   @ 7f&#230;   > 20 54 37 66 E6 01 00 00 40 13 37 66 E6 01 00 00 
{93} normal block at 0x000001E666370860, 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 0x000001E66636CF80, 16 bytes long.
 Data: <PH7f&#230;           > 50 48 37 66 E6 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001E666374850, 40 bytes long.
 Data: < &#207;6f&#230;   ` 7f&#230;   > 80 CF 36 66 E6 01 00 00 60 08 37 66 E6 01 00 00 
{70} normal block at 0x000001E66636D200, 16 bytes long.
 Data: < &#234;&#163; &#246;           > 80 EA A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E66636D1B0, 16 bytes long.
 Data: <@&#233;&#163; &#246;           > 40 E9 A3 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E66636DCA0, 16 bytes long.
 Data: <&#248;W&#160; &#246;           > F8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E66636CF30, 16 bytes long.
 Data: <&#216;W&#160; &#246;           > D8 57 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E66636D8E0, 16 bytes long.
 Data: <P &#160; &#246;           > 50 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E66636D390, 16 bytes long.
 Data: <0 &#160; &#246;           > 30 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E66636DC00, 16 bytes long.
 Data: <&#224; &#160; &#246;           > E0 02 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E66636D2A0, 16 bytes long.
 Data: <  &#160; &#246;           > 10 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E66636D250, 16 bytes long.
 Data: <p &#160; &#246;           > 70 04 A0 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E66636D9D0, 16 bytes long.
 Data: < &#192;&#158; &#246;           > 18 C0 9E 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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