Task 38616863

Name HIF2A_2_A18_A22_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND5089_0
Workunit 31568626
Created 17 Apr 2026, 23:37:35 UTC
Sent 17 Apr 2026, 23:37:42 UTC
Report deadline 22 Apr 2026, 23:37:42 UTC
Received 18 Apr 2026, 22:04:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 472232
Run time 5 hours 12 min 47 sec
CPU time 5 hours 9 min 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 4,701.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 418.53 MB
Peak swap size 3.39 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>7.16.5</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
11:52:14 (29620): wrapper (7.9.26016): starting
11:52:14 (29620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
11:52:15 (29620): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:52:15 (29620): 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 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = 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: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
17:02:45 (29620): C:/Windows/system32/cmd.exe exited; CPU time 18542.078125
17:02:45 (29620): app exit status: 0x16
17:02:45 (29620): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 296873042 bytes.
Dumping objects ->
{3835279} normal block at 0x0000025C86209280, 48 bytes long.
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{3835268} normal block at 0x0000025C86208F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x0000025C86208E20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x0000025C862091A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x0000025C862096E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x0000025C87DA4530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000025C87DBD1D0, 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) : {3835190} normal block at 0x0000025C861D9FD0, 8 bytes long.
 Data: <   &#134;\   > 00 00 1A 86 5C 02 00 00 
{3834550} normal block at 0x0000025C87DBD9F0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000025C861DA2A0, 8 bytes long.
 Data: <p&#228;&#219;&#135;\   > 70 E4 DB 87 5C 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000025C861E36F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000025C861CBB60, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000025C861E4DC0, 16 bytes long.
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{292} normal block at 0x0000025C861E53B0, 16 bytes long.
 Data: <&#208;g &#134;\           > D0 67 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025C861DF180, 32 bytes long.
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{290} normal block at 0x0000025C861E47D0, 16 bytes long.
 Data: <&#168;g &#134;\           > A8 67 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025C861E5360, 16 bytes long.
 Data: < g &#134;\           > 80 67 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025C861E5130, 16 bytes long.
 Data: <Xg &#134;\           > 58 67 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025C861E4960, 16 bytes long.
 Data: <0g &#134;\           > 30 67 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000025C861E0690, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000025C861E5090, 16 bytes long.
 Data: < b &#134;\           > 88 62 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000025C861DF120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000025C861E4D20, 16 bytes long.
 Data: <`b &#134;\           > 60 62 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000025C861E45F0, 16 bytes long.
 Data: <8b &#134;\           > 38 62 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025C861E5040, 16 bytes long.
 Data: < b &#134;\           > 10 62 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000025C861E4F50, 16 bytes long.
 Data: <&#232;a &#134;\           > E8 61 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025C861E4BE0, 16 bytes long.
 Data: <&#192;a &#134;\           > C0 61 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025C861E4AA0, 16 bytes long.
 Data: < a &#134;\           > 98 61 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025C861DED60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000025C861E4730, 16 bytes long.
 Data: <pa &#134;\           > 70 61 1C 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025C861C6170, 320 bytes long.
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{273} normal block at 0x0000025C861E4B90, 16 bytes long.
 Data: < g &#134;\           > 10 67 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025C861E4A50, 16 bytes long.
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{271} normal block at 0x0000025C861DE6A0, 32 bytes long.
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{270} normal block at 0x0000025C861E49B0, 16 bytes long.
 Data: <&#192;f &#134;\           > C0 66 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025C861DE7C0, 32 bytes long.
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{268} normal block at 0x0000025C861E4CD0, 16 bytes long.
 Data: < f &#134;\           > 08 66 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000025C861E4E60, 16 bytes long.
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{266} normal block at 0x0000025C861E50E0, 16 bytes long.
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{265} normal block at 0x0000025C861E4870, 16 bytes long.
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{264} normal block at 0x0000025C861E46E0, 16 bytes long.
 Data: <he &#134;\           > 68 65 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000025C861E5220, 16 bytes long.
 Data: <@e &#134;\           > 40 65 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000025C861E4A00, 16 bytes long.
 Data: <&#160;	 &#134;\           > A0 09 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000025C861E09A0, 40 bytes long.
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{259} normal block at 0x0000025C861E5310, 16 bytes long.
 Data: < e &#134;\           > 20 65 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000025C861E51D0, 16 bytes long.
 Data: <&#248;d &#134;\           > F8 64 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000025C861DE340, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000025C861E5400, 16 bytes long.
 Data: <&#208;d &#134;\           > D0 64 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000025C861E64D0, 992 bytes long.
 Data: < T &#134;\   @&#227; &#134;\   > 00 54 1E 86 5C 02 00 00 40 E3 1D 86 5C 02 00 00 
{91} normal block at 0x0000025C861DF0C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000025C861D9AD0, 16 bytes long.
 Data: <p  &#134;\           > 70 07 1E 86 5C 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000025C861E0770, 40 bytes long.
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{68} normal block at 0x0000025C861D9F80, 16 bytes long.
 Data: < &#234;6K&#246;           > 80 EA 36 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000025C861D9990, 16 bytes long.
 Data: <@&#233;6K&#246;           > 40 E9 36 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000025C861D9850, 16 bytes long.
 Data: <&#248;W3K&#246;           > F8 57 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000025C861DA570, 16 bytes long.
 Data: <&#216;W3K&#246;           > D8 57 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000025C861D9F30, 16 bytes long.
 Data: <P 3K&#246;           > 50 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000025C861DA520, 16 bytes long.
 Data: <0 3K&#246;           > 30 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000025C861D9B70, 16 bytes long.
 Data: <&#224; 3K&#246;           > E0 02 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000025C861D9EE0, 16 bytes long.
 Data: <  3K&#246;           > 10 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000025C861D9D50, 16 bytes long.
 Data: <p 3K&#246;           > 70 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000025C861DA250, 16 bytes long.
 Data: < &#192;1K&#246;           > 18 C0 31 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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