Task 38583053

Name HIF2A_A03_A42_r0_5-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND4875_0
Workunit 31547257
Created 13 Dec 2025, 18:14:11 UTC
Sent 13 Dec 2025, 18:14:16 UTC
Report deadline 18 Dec 2025, 18:14:16 UTC
Received 14 Dec 2025, 5:50:11 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 645421
Run time 11 hours 34 min 18 sec
CPU time 11 hours 2 min 26 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 1,392.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 439.45 MB
Peak swap size 4.88 GB
Peak disk usage 2.95 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:10:55 (27916): wrapper (7.9.26016): starting
10:10:55 (27916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
10:10:57 (27916): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:10:57 (27916): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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
21:43:48 (27916): C:/Windows/system32/cmd.exe exited; CPU time 39746.781250
21:43:48 (27916): app exit status: 0x16
21:43:48 (27916): 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: 663904111 bytes.
Dumping objects ->
{3835197} normal block at 0x000002BEBC1E4B30, 48 bytes long.
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{3835186} normal block at 0x000002BEBC1E49E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835175} normal block at 0x000002BEBC1E47B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835164} normal block at 0x000002BEBC1E4E40, 48 bytes long.
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{3835153} normal block at 0x000002BEBC1E4C10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835122} normal block at 0x000002BEBDD67DC0, 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) : {3835109} normal block at 0x000002BEBC1DCE30, 8 bytes long.
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{3833957} normal block at 0x000002BEBC1DD790, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BEBC1D0910, 260 bytes long.
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{295} normal block at 0x000002BEBC1D1680, 80 bytes long.
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{294} normal block at 0x000002BEBC1E5550, 16 bytes long.
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{293} normal block at 0x000002BEBC1E6310, 16 bytes long.
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{292} normal block at 0x000002BEBC1E0DD0, 32 bytes long.
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{291} normal block at 0x000002BEBC1E5FF0, 16 bytes long.
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{290} normal block at 0x000002BEBC1E5C30, 16 bytes long.
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{289} normal block at 0x000002BEBC1E5D70, 16 bytes long.
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{288} normal block at 0x000002BEBC1E5B40, 16 bytes long.
 Data: <&#224;e &#188;&#190;           > E0 65 1E BC BE 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BEBC1E4890, 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 0x000002BEBC1E5AA0, 16 bytes long.
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{285} normal block at 0x000002BEBC1E0D10, 32 bytes long.
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{284} normal block at 0x000002BEBC1E54B0, 16 bytes long.
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{282} normal block at 0x000002BEBC1E5460, 16 bytes long.
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{281} normal block at 0x000002BEBC1E5A50, 16 bytes long.
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{280} normal block at 0x000002BEBC1E5AF0, 16 bytes long.
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{279} normal block at 0x000002BEBC1E5C80, 16 bytes long.
 Data: <P  &#188;&#190;           > 50 03 1D BC BE 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BEBC1E5820, 16 bytes long.
 Data: <(  &#188;&#190;           > 28 03 1D BC BE 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BEBC1E0BF0, 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 0x000002BEBC1E5780, 16 bytes long.
 Data: <   &#188;&#190;           > 00 03 1D BC BE 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BEBC1D0300, 320 bytes long.
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{274} normal block at 0x000002BEBC1E53C0, 16 bytes long.
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{273} normal block at 0x000002BEBC1E6220, 16 bytes long.
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{272} normal block at 0x000002BEBC1E0AD0, 32 bytes long.
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{271} normal block at 0x000002BEBC1E5DC0, 16 bytes long.
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{270} normal block at 0x000002BEBC1E0530, 32 bytes long.
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{269} normal block at 0x000002BEBC1E5F00, 16 bytes long.
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{268} normal block at 0x000002BEBC1E5A00, 16 bytes long.
 Data: < d &#188;&#190;           > 90 64 1E BC BE 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BEBC1E5F50, 16 bytes long.
 Data: <hd &#188;&#190;           > 68 64 1E BC BE 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BEBC1E60E0, 16 bytes long.
 Data: <@d &#188;&#190;           > 40 64 1E BC BE 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BEBC1E6270, 16 bytes long.
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{264} normal block at 0x000002BEBC1E6180, 16 bytes long.
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{262} normal block at 0x000002BEBC1E5640, 16 bytes long.
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{261} normal block at 0x000002BEBC1E4900, 40 bytes long.
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{260} normal block at 0x000002BEBC1E6040, 16 bytes long.
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{259} normal block at 0x000002BEBC1E5960, 16 bytes long.
 Data: <&#168;c &#188;&#190;           > A8 63 1E BC BE 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BEBC1E09B0, 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 0x000002BEBC1E5FA0, 16 bytes long.
 Data: < c &#188;&#190;           > 80 63 1E BC BE 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BEBC1E6380, 992 bytes long.
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{92} normal block at 0x000002BEBC1E0B30, 32 bytes long.
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{91} normal block at 0x000002BEBC1DDC40, 16 bytes long.
 Data: <&#208;&#194; &#188;&#190;           > D0 C2 1C BC BE 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BEBC1CC2D0, 40 bytes long.
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{69} normal block at 0x000002BEBC1DD150, 16 bytes long.
 Data: < &#234;, &#247;           > 80 EA 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BEBC1DD2E0, 16 bytes long.
 Data: <@&#233;, &#247;           > 40 E9 2C 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BEBC1DDAB0, 16 bytes long.
 Data: <&#248;W) &#247;           > F8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BEBC1DD290, 16 bytes long.
 Data: <&#216;W) &#247;           > D8 57 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BEBC1DD4C0, 16 bytes long.
 Data: <P ) &#247;           > 50 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BEBC1DDBF0, 16 bytes long.
 Data: <0 ) &#247;           > 30 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BEBC1DD380, 16 bytes long.
 Data: <&#224; ) &#247;           > E0 02 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BEBC1DCFC0, 16 bytes long.
 Data: <  ) &#247;           > 10 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BEBC1DDD30, 16 bytes long.
 Data: <p ) &#247;           > 70 04 29 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BEBC1DDB50, 16 bytes long.
 Data: < &#192;' &#247;           > 18 C0 27 1D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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