Task 38596000

Name p38_A32_A18_r0_5-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND5509_4
Workunit 31552083
Created 28 Feb 2026, 11:18:54 UTC
Sent 28 Feb 2026, 11:19:00 UTC
Report deadline 5 Mar 2026, 11:19:00 UTC
Received 4 Mar 2026, 3:08:13 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 643092
Run time 1 days 0 hours 4 min 36 sec
CPU time 20 hours 55 min 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,879.30 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.82 MB
Peak swap size 3.10 GB
Peak disk usage 4.52 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
22:02:37 (16340): wrapper (7.9.26016): starting
22:02:37 (16340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A18_0.pdb
QB_A32_A18_0.xml
QB_A32_A18_equil.pdb
QB_A32_A18.inpcrd
QB_A32_A18_input.yaml
QB_A32_A18_mdlambda.pdb
QB_A32_A18_min.pdb
QB_A32_A18_npt.pdb
QB_A32_A18.pdb
QB_A32_A18.prmtop
QB_A32_A18_sys.xml
QB_A32_A18_therm.pdb
run.bat
run.sh
22:02:42 (16340): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:02:42 (16340): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835443} normal block at 0x000001F954B4DBF0, 8 bytes long.
 Data: <  vV    > 00 00 76 56 F9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F954B3D6F0, 1080 bytes long.
 Data: < A              > 10 41 00 00 CD CD CD CD E8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F954B40C20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:04:53 (4348): wrapper (7.9.26016): starting
22:04:53 (4348): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850126} normal block at 0x00000219E4B5D5B0, 8 bytes long.
 Data: <        > 00 00 F7 E4 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x00000219E4B4D6F0, 1080 bytes long.
 Data: < (              > C8 28 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000219E4B51260, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:05:15 (15244): wrapper (7.9.26016): starting
22:05:15 (15244): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850126} normal block at 0x00000213B514DA60, 8 bytes long.
 Data: <        > 00 00 12 B5 13 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x00000213B513D6F0, 1080 bytes long.
 Data: <P?              > 50 3F 00 00 CD CD CD CD 04 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000213B51413A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:05:45 (10488): wrapper (7.9.26016): starting
22:05:45 (10488): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\5\tmp already exists.
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 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\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'
22:06:44 (10488): C:/Windows/system32/cmd.exe exited; CPU time 35.156250
22:06:44 (10488): app exit status: 0x16
22:06:44 (10488): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 665927 bytes.
Dumping objects ->
{3850215} normal block at 0x0000023C2860E270, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850204} normal block at 0x0000023C2860F150, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850193} normal block at 0x0000023C269C5BA0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850182} normal block at 0x0000023C269C5B30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850171} normal block at 0x0000023C269C60E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850140} normal block at 0x0000023C28658A90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850129} normal block at 0x0000023C2866E530, 85 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) : {3850126} normal block at 0x0000023C269BE550, 8 bytes long.
 Data: <  B(<   > 00 00 42 28 3C 02 00 00 
{3849364} normal block at 0x0000023C2866EFD0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3848640} normal block at 0x0000023C269BDFB0, 8 bytes long.
 Data: <&#240;&#214;&#154;&<   > F0 D6 9A 26 3C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023C269B1630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023C269B1D00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023C269C7100, 16 bytes long.
 Data: <(v&#156;&<           > 28 76 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023C269C6660, 16 bytes long.
 Data: < v&#156;&<           > 00 76 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023C269C19D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023C269C6520, 16 bytes long.
 Data: <&#216;u&#156;&<           > D8 75 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023C269C6610, 16 bytes long.
 Data: <&#176;u&#156;&<           > B0 75 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023C269C6390, 16 bytes long.
 Data: < u&#156;&<           > 88 75 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023C269C6840, 16 bytes long.
 Data: <`u&#156;&<           > 60 75 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023C269C6230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023C269C66B0, 16 bytes long.
 Data: <&#200; &#156;&<           > C8 16 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023C269C20F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023C269C67A0, 16 bytes long.
 Data: <&#160; &#156;&<           > A0 16 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023C269C6AC0, 16 bytes long.
 Data: <x &#156;&<           > 78 16 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023C269C6C50, 16 bytes long.
 Data: <P &#156;&<           > 50 16 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023C269C6890, 16 bytes long.
 Data: <( &#156;&<           > 28 16 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023C269C70B0, 16 bytes long.
 Data: <  &#156;&<           > 00 16 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023C269C7240, 16 bytes long.
 Data: <&#216; &#156;&<           > D8 15 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023C269C1FD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023C269C7060, 16 bytes long.
 Data: <&#176; &#156;&<           > B0 15 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023C269C15B0, 320 bytes long.
 Data: <`p&#156;&<   &#208; &#156;&<   > 60 70 9C 26 3C 02 00 00 D0 1F 9C 26 3C 02 00 00 
{274} normal block at 0x0000023C269C6A70, 16 bytes long.
 Data: <@u&#156;&<           > 40 75 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023C269C6B60, 16 bytes long.
 Data: < u&#156;&<           > 18 75 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023C269C2570, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023C269C67F0, 16 bytes long.
 Data: <&#240;t&#156;&<           > F0 74 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023C269C2510, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023C269C69D0, 16 bytes long.
 Data: <8t&#156;&<           > 38 74 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023C269C7010, 16 bytes long.
 Data: < t&#156;&<           > 10 74 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023C269C6FC0, 16 bytes long.
 Data: <&#232;s&#156;&<           > E8 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023C269C6480, 16 bytes long.
 Data: <&#192;s&#156;&<           > C0 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023C269C6F70, 16 bytes long.
 Data: < s&#156;&<           > 98 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023C269C7150, 16 bytes long.
 Data: <ps&#156;&<           > 70 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023C269C6B10, 16 bytes long.
 Data: < _&#156;&<           > 20 5F 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023C269C5F20, 40 bytes long.
 Data: < k&#156;&<    &#138;e(<   > 10 6B 9C 26 3C 02 00 00 90 8A 65 28 3C 02 00 00 
{260} normal block at 0x0000023C269C6F20, 16 bytes long.
 Data: <Ps&#156;&<           > 50 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023C269C71F0, 16 bytes long.
 Data: <(s&#156;&<           > 28 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023C269C1E50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023C269C6ED0, 16 bytes long.
 Data: < s&#156;&<           > 00 73 9C 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023C269C7300, 992 bytes long.
 Data: <&#208;n&#156;&<   P &#156;&<   > D0 6E 9C 26 3C 02 00 00 50 1E 9C 26 3C 02 00 00 
{92} normal block at 0x0000023C269C2390, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023C269BED20, 16 bytes long.
 Data: <`&#238;&#154;&<           > 60 EE 9A 26 3C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023C269AEE60, 40 bytes long.
 Data: < &#237;&#155;&<    #&#156;&<   > 20 ED 9B 26 3C 02 00 00 90 23 9C 26 3C 02 00 00 
{69} normal block at 0x0000023C269BE370, 16 bytes long.
 Data: < &#234;&#209;&#133;&#246;           > 80 EA D1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023C269BE960, 16 bytes long.
 Data: <@&#233;&#209;&#133;&#246;           > 40 E9 D1 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023C269BE8C0, 16 bytes long.
 Data: <&#248;W&#206;&#133;&#246;           > F8 57 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023C269BE500, 16 bytes long.
 Data: <&#216;W&#206;&#133;&#246;           > D8 57 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023C269BE3C0, 16 bytes long.
 Data: <P &#206;&#133;&#246;           > 50 04 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023C269BE320, 16 bytes long.
 Data: <0 &#206;&#133;&#246;           > 30 04 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023C269BE0F0, 16 bytes long.
 Data: <&#224; &#206;&#133;&#246;           > E0 02 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023C269BE6E0, 16 bytes long.
 Data: <  &#206;&#133;&#246;           > 10 04 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023C269BECD0, 16 bytes long.
 Data: <p &#206;&#133;&#246;           > 70 04 CE 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023C269BE5A0, 16 bytes long.
 Data: < &#192;&#204;&#133;&#246;           > 18 C0 CC 85 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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