Task 38644631

Name shp2_A21_A06_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND8545_0
Workunit 31590073
Created 9 May 2026, 3:23:39 UTC
Sent 9 May 2026, 3:23:43 UTC
Report deadline 14 May 2026, 3:23:43 UTC
Received 9 May 2026, 4:52:39 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 644627
Run time 1 hours 22 min 46 sec
CPU time 1 hours 21 min 45 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,776.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 888.86 MB
Peak swap size 8.76 GB
Peak disk usage 3.17 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>
23:29:37 (51264): wrapper (7.9.26016): starting
23:29:37 (51264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
23:29:38 (51264): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:29:38 (51264): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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
00:51:04 (51264): C:/Windows/system32/cmd.exe exited; CPU time 4905.484375
00:51:04 (51264): app exit status: 0x16
00:51:04 (51264): 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: 113604019 bytes.
Dumping objects ->
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{3835418} normal block at 0x000001AD1B0F4CC0, 48 bytes long.
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{3835407} normal block at 0x000001AD1B0F5040, 48 bytes long.
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{3835396} normal block at 0x000001AD1B0F4C50, 48 bytes long.
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{3835385} normal block at 0x000001AD1B0F4FD0, 48 bytes long.
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{3835354} normal block at 0x000001AD1CDC6BD0, 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) : {3835341} normal block at 0x000001AD1B0EF130, 8 bytes long.
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{3833959} normal block at 0x000001AD1B0EF0E0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001AD1B0F16A0, 260 bytes long.
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{296} normal block at 0x000001AD1B0E5E00, 80 bytes long.
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{295} normal block at 0x000001AD1B0F5B40, 16 bytes long.
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{294} normal block at 0x000001AD1B0F5690, 16 bytes long.
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{293} normal block at 0x000001AD1B0F04F0, 32 bytes long.
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{292} normal block at 0x000001AD1B0F5A00, 16 bytes long.
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{291} normal block at 0x000001AD1B0F5780, 16 bytes long.
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{290} normal block at 0x000001AD1B0F62C0, 16 bytes long.
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{289} normal block at 0x000001AD1B0F5960, 16 bytes long.
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{288} normal block at 0x000001AD1B0F4BE0, 48 bytes long.
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{287} normal block at 0x000001AD1B0F5550, 16 bytes long.
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{286} normal block at 0x000001AD1B0EFDD0, 32 bytes long.
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{285} normal block at 0x000001AD1B0F57D0, 16 bytes long.
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{283} normal block at 0x000001AD1B0F56E0, 16 bytes long.
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{282} normal block at 0x000001AD1B0F5AF0, 16 bytes long.
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{281} normal block at 0x000001AD1B0F5730, 16 bytes long.
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{280} normal block at 0x000001AD1B0F5DC0, 16 bytes long.
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{279} normal block at 0x000001AD1B0F64A0, 16 bytes long.
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{278} normal block at 0x000001AD1B0F0010, 32 bytes long.
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{277} normal block at 0x000001AD1B0F6450, 16 bytes long.
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{276} normal block at 0x000001AD1B0EE710, 320 bytes long.
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{275} normal block at 0x000001AD1B0F5910, 16 bytes long.
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{274} normal block at 0x000001AD1B0F5A50, 16 bytes long.
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{273} normal block at 0x000001AD1B0EFF50, 32 bytes long.
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{272} normal block at 0x000001AD1B0F60E0, 16 bytes long.
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{270} normal block at 0x000001AD1B0F58C0, 16 bytes long.
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{269} normal block at 0x000001AD1B0F6310, 16 bytes long.
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{268} normal block at 0x000001AD1B0F55F0, 16 bytes long.
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{267} normal block at 0x000001AD1B0F6360, 16 bytes long.
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{266} normal block at 0x000001AD1B0F55A0, 16 bytes long.
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{265} normal block at 0x000001AD1B0F5AA0, 16 bytes long.
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{263} normal block at 0x000001AD1B0F5D70, 16 bytes long.
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{262} normal block at 0x000001AD1B0F49B0, 40 bytes long.
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{261} normal block at 0x000001AD1B0F5820, 16 bytes long.
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{260} normal block at 0x000001AD1B0F5870, 16 bytes long.
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{259} normal block at 0x000001AD1B0F0850, 32 bytes long.
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{258} normal block at 0x000001AD1B0F61D0, 16 bytes long.
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{257} normal block at 0x000001AD1B0F6510, 992 bytes long.
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{93} normal block at 0x000001AD1B0F03D0, 32 bytes long.
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{92} normal block at 0x000001AD1B0EF810, 16 bytes long.
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{91} normal block at 0x000001AD1B0DE600, 40 bytes long.
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{70} normal block at 0x000001AD1B0EEB90, 16 bytes long.
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{69} normal block at 0x000001AD1B0EEB40, 16 bytes long.
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{68} normal block at 0x000001AD1B0EF180, 16 bytes long.
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{67} normal block at 0x000001AD1B0EF1D0, 16 bytes long.
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{66} normal block at 0x000001AD1B0EEFF0, 16 bytes long.
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{65} normal block at 0x000001AD1B0EF450, 16 bytes long.
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{64} normal block at 0x000001AD1B0EEA00, 16 bytes long.
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{63} normal block at 0x000001AD1B0EF8B0, 16 bytes long.
 Data: <   &#170;&#247;           > 10 04 03 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AD1B0EEE10, 16 bytes long.
 Data: <p  &#170;&#247;           > 70 04 03 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AD1B0EF310, 16 bytes long.
 Data: < &#192; &#170;&#247;           > 18 C0 01 AA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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