Task 38581177

Name PFKFB3_A23_A04_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7426_0
Workunit 31545703
Created 12 Dec 2025, 10:37:37 UTC
Sent 12 Dec 2025, 10:37:42 UTC
Report deadline 17 Dec 2025, 10:37:42 UTC
Received 12 Dec 2025, 18:27:01 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646090
Run time 7 hours 37 min 36 sec
CPU time 7 hours 32 min 58 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,850.00 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.14 MB
Peak swap size 7.03 GB
Peak disk usage 3.34 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>
02:47:40 (4920): wrapper (7.9.26016): starting
02:47:40 (4920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A04_0.pdb
QB_A23_A04_0.xml
QB_A23_A04_equil.pdb
QB_A23_A04.inpcrd
QB_A23_A04_input.yaml
QB_A23_A04_mdlambda.pdb
QB_A23_A04_min.pdb
QB_A23_A04_npt.pdb
QB_A23_A04.pdb
QB_A23_A04.prmtop
QB_A23_A04_sys.xml
QB_A23_A04_therm.pdb
run.bat
run.sh
02:48:00 (4920): Library/usr/bin/tar.exe exited; CPU time 0.156250
02:48:00 (4920): 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.
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 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error downloading array posq: CUDA_ERROR_ILLEGAL_ADDRESS (700)
10:25:07 (4920): C:/Windows/system32/cmd.exe exited; CPU time 27177.937500
10:25:07 (4920): app exit status: 0x16
10:25:07 (4920): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 486947727 bytes.
Dumping objects ->
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{3835184} normal block at 0x0000016AC0CD11B0, 48 bytes long.
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{3835173} normal block at 0x0000016AC0CD1300, 48 bytes long.
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{3835162} normal block at 0x0000016AC0CD0F10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835151} normal block at 0x0000016AC0CD1290, 48 bytes long.
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{3835120} normal block at 0x0000016AC2959FE0, 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) : {3835107} normal block at 0x0000016AC0CCE540, 8 bytes long.
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{3833957} normal block at 0x0000016AC0CCE360, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000016AC0CC0D20, 260 bytes long.
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{295} normal block at 0x0000016AC0CC2190, 80 bytes long.
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{294} normal block at 0x0000016AC0CD5E00, 16 bytes long.
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{293} normal block at 0x0000016AC0CD5AE0, 16 bytes long.
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{292} normal block at 0x0000016AC0CD02F0, 32 bytes long.
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{291} normal block at 0x0000016AC0CD5180, 16 bytes long.
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{290} normal block at 0x0000016AC0CD59F0, 16 bytes long.
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{288} normal block at 0x0000016AC0CD5040, 16 bytes long.
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{287} normal block at 0x0000016AC0CD1060, 48 bytes long.
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{286} normal block at 0x0000016AC0CD5360, 16 bytes long.
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{285} normal block at 0x0000016AC0CD0230, 32 bytes long.
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{284} normal block at 0x0000016AC0CD5400, 16 bytes long.
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{282} normal block at 0x0000016AC0CD5CC0, 16 bytes long.
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{281} normal block at 0x0000016AC0CD54A0, 16 bytes long.
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{280} normal block at 0x0000016AC0CD4FA0, 16 bytes long.
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{279} normal block at 0x0000016AC0CD5DB0, 16 bytes long.
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{278} normal block at 0x0000016AC0CD5130, 16 bytes long.
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{277} normal block at 0x0000016AC0CD0410, 32 bytes long.
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{276} normal block at 0x0000016AC0CD5770, 16 bytes long.
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{275} normal block at 0x0000016AC0CC0990, 320 bytes long.
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{274} normal block at 0x0000016AC0CD5D10, 16 bytes long.
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{273} normal block at 0x0000016AC0CD53B0, 16 bytes long.
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{272} normal block at 0x0000016AC0CD0290, 32 bytes long.
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{271} normal block at 0x0000016AC0CD4F50, 16 bytes long.
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{270} normal block at 0x0000016AC0CD07D0, 32 bytes long.
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{269} normal block at 0x0000016AC0CD5220, 16 bytes long.
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{268} normal block at 0x0000016AC0CD5D60, 16 bytes long.
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{267} normal block at 0x0000016AC0CD5C70, 16 bytes long.
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{266} normal block at 0x0000016AC0CD5B30, 16 bytes long.
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{265} normal block at 0x0000016AC0CD5450, 16 bytes long.
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{264} normal block at 0x0000016AC0CD5680, 16 bytes long.
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{262} normal block at 0x0000016AC0CD5A40, 16 bytes long.
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{261} normal block at 0x0000016AC0CD0F80, 40 bytes long.
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{260} normal block at 0x0000016AC0CD5310, 16 bytes long.
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{259} normal block at 0x0000016AC0CD58B0, 16 bytes long.
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{258} normal block at 0x0000016AC0CCFF90, 32 bytes long.
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{257} normal block at 0x0000016AC0CD5E50, 16 bytes long.
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{256} normal block at 0x0000016AC0CD5EC0, 992 bytes long.
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{92} normal block at 0x0000016AC0CD06B0, 32 bytes long.
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{91} normal block at 0x0000016AC0CCDC80, 16 bytes long.
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{90} normal block at 0x0000016AC0CC01E0, 40 bytes long.
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{69} normal block at 0x0000016AC0CCD870, 16 bytes long.
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{68} normal block at 0x0000016AC0CCDFA0, 16 bytes long.
 Data: <@&#233;?#&#246;           > 40 E9 3F 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016AC0CCD8C0, 16 bytes long.
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{66} normal block at 0x0000016AC0CCDCD0, 16 bytes long.
 Data: <&#216;W<#&#246;           > D8 57 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016AC0CCD6E0, 16 bytes long.
 Data: <P <#&#246;           > 50 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016AC0CCE130, 16 bytes long.
 Data: <0 <#&#246;           > 30 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016AC0CCE590, 16 bytes long.
 Data: <&#224; <#&#246;           > E0 02 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016AC0CCE4F0, 16 bytes long.
 Data: <  <#&#246;           > 10 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000016AC0CCDA00, 16 bytes long.
 Data: <p <#&#246;           > 70 04 3C 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016AC0CCDC30, 16 bytes long.
 Data: < &#192;:#&#246;           > 18 C0 3A 23 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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