Task 38616202

Name hif2a_2_A34_A04_r0_3-QUICO_ATM_OpenFF_NAGL_hif2a_2-1-6-RND4399_0
Workunit 31568176
Created 17 Apr 2026, 18:54:48 UTC
Sent 17 Apr 2026, 18:54:56 UTC
Report deadline 22 Apr 2026, 18:54:56 UTC
Received 18 Apr 2026, 2:28:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628466
Run time 3 hours 40 min 50 sec
CPU time 2 hours 55 min 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 49,327.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 470.55 MB
Peak swap size 6.61 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:46:50 (6596): wrapper (7.9.26016): starting
15:46:50 (6596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
15:46:52 (6596): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:46:52 (6596): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
19:26:44 (6596): C:/Windows/system32/cmd.exe exited; CPU time 10502.656250
19:26:44 (6596): app exit status: 0x16
19:26:44 (6596): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 157782105 bytes.
Dumping objects ->
{3835636} normal block at 0x000001980967C730, 48 bytes long.
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{3835625} normal block at 0x0000019807A64D30, 48 bytes long.
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{3835614} normal block at 0x0000019807A64CC0, 48 bytes long.
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{3835603} normal block at 0x0000019807A64A90, 48 bytes long.
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{3835592} normal block at 0x0000019807A64E10, 48 bytes long.
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{3835561} normal block at 0x00000198096C7FA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835550} normal block at 0x00000198096DEE10, 102 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) : {3835546} normal block at 0x0000019807A5D6C0, 8 bytes long.
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{3834720} normal block at 0x00000198096DE940, 102 bytes long.
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{3833959} normal block at 0x0000019807A5D1C0, 8 bytes long.
 Data: < &#215;&#164;     > 20 D7 A4 07 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019807A513D0, 260 bytes long.
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{296} normal block at 0x0000019807A51930, 80 bytes long.
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{295} normal block at 0x0000019807A65B80, 16 bytes long.
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{293} normal block at 0x0000019807A609F0, 32 bytes long.
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{292} normal block at 0x0000019807A65B30, 16 bytes long.
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{291} normal block at 0x0000019807A65AE0, 16 bytes long.
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{290} normal block at 0x0000019807A65E00, 16 bytes long.
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{289} normal block at 0x0000019807A66210, 16 bytes long.
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{288} normal block at 0x0000019807A64E80, 48 bytes long.
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{287} normal block at 0x0000019807A655E0, 16 bytes long.
 Data: <X &#165;             > 58 07 A5 07 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019807A60C30, 32 bytes long.
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{285} normal block at 0x0000019807A65DB0, 16 bytes long.
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{283} normal block at 0x0000019807A66120, 16 bytes long.
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{282} normal block at 0x0000019807A65810, 16 bytes long.
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{281} normal block at 0x0000019807A65EF0, 16 bytes long.
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{280} normal block at 0x0000019807A65D60, 16 bytes long.
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{279} normal block at 0x0000019807A658B0, 16 bytes long.
 Data: <h &#165;             > 68 06 A5 07 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019807A60A50, 32 bytes long.
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{277} normal block at 0x0000019807A66350, 16 bytes long.
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{276} normal block at 0x0000019807A50640, 320 bytes long.
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{275} normal block at 0x0000019807A65770, 16 bytes long.
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{274} normal block at 0x0000019807A65D10, 16 bytes long.
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{273} normal block at 0x0000019807A60BD0, 32 bytes long.
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{272} normal block at 0x0000019807A65C70, 16 bytes long.
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{271} normal block at 0x0000019807A61170, 32 bytes long.
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{270} normal block at 0x0000019807A65C20, 16 bytes long.
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{269} normal block at 0x0000019807A659A0, 16 bytes long.
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{268} normal block at 0x0000019807A65450, 16 bytes long.
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{267} normal block at 0x0000019807A65950, 16 bytes long.
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{266} normal block at 0x0000019807A661C0, 16 bytes long.
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{265} normal block at 0x0000019807A65F90, 16 bytes long.
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{263} normal block at 0x0000019807A66170, 16 bytes long.
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{262} normal block at 0x0000019807A64EF0, 40 bytes long.
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{261} normal block at 0x0000019807A65BD0, 16 bytes long.
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{260} normal block at 0x0000019807A65540, 16 bytes long.
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{259} normal block at 0x0000019807A60930, 32 bytes long.
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{258} normal block at 0x0000019807A659F0, 16 bytes long.
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{257} normal block at 0x0000019807A663C0, 992 bytes long.
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{93} normal block at 0x0000019807A616B0, 32 bytes long.
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{92} normal block at 0x0000019807A5DEE0, 16 bytes long.
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{91} normal block at 0x0000019807A4D280, 40 bytes long.
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{70} normal block at 0x0000019807A5D120, 16 bytes long.
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{69} normal block at 0x0000019807A5D710, 16 bytes long.
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{68} normal block at 0x0000019807A5D0D0, 16 bytes long.
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{67} normal block at 0x0000019807A5D530, 16 bytes long.
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{66} normal block at 0x0000019807A5DBC0, 16 bytes long.
 Data: <P ef&#246;           > 50 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019807A5DD50, 16 bytes long.
 Data: <0 ef&#246;           > 30 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019807A5D9E0, 16 bytes long.
 Data: <&#224; ef&#246;           > E0 02 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019807A5D260, 16 bytes long.
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{62} normal block at 0x0000019807A5D800, 16 bytes long.
 Data: <p ef&#246;           > 70 04 65 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019807A5D940, 16 bytes long.
 Data: < &#192;cf&#246;           > 18 C0 63 66 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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