Task 38642877

Name p38_3_A13_A31_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND8253_0
Workunit 31589511
Created 7 May 2026, 4:56:49 UTC
Sent 7 May 2026, 4:56:57 UTC
Report deadline 12 May 2026, 4:56:57 UTC
Received 7 May 2026, 8:11:45 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 3 hours 14 min 48 sec
CPU time 3 hours 18 min
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 693.54 MB
Peak swap size 14.38 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:59:42 (24452): wrapper (7.9.26016): starting
06:59:42 (24452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A31_0.pdb
QB_A13_A31_0.xml
QB_A13_A31.inpcrd
QB_A13_A31_input.yaml
QB_A13_A31.pdb
QB_A13_A31.prmtop
QB_A13_A31_sys.xml
run.bat
run.sh
06:59:44 (24452): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:59:44 (24452): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
10:09:52 (24452): C:/Windows/system32/cmd.exe exited; CPU time 11880.687500
10:09:52 (24452): app exit status: 0x16
10:09:52 (24452): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 145274795 bytes.
Dumping objects ->
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{3835295} normal block at 0x0000022BA8905600, 48 bytes long.
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{3835284} normal block at 0x0000022BA8905910, 48 bytes long.
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{3835273} normal block at 0x0000022BA89058A0, 48 bytes long.
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{3835262} normal block at 0x0000022BA89057C0, 48 bytes long.
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{3835220} normal block at 0x0000022BAA590C60, 180 bytes long.
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..\api\boinc_api.cpp(309) : {3835217} normal block at 0x0000022BA88FE3B0, 8 bytes long.
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{3834592} normal block at 0x0000022BAA590990, 180 bytes long.
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{3833959} normal block at 0x0000022BA88FD730, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022BA88F1350, 260 bytes long.
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{296} normal block at 0x0000022BA88F1D00, 80 bytes long.
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{293} normal block at 0x0000022BA88FFD10, 32 bytes long.
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{292} normal block at 0x0000022BA8906DF0, 16 bytes long.
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{291} normal block at 0x0000022BA8906940, 16 bytes long.
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{290} normal block at 0x0000022BA89064E0, 16 bytes long.
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{289} normal block at 0x0000022BA8906B20, 16 bytes long.
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{288} normal block at 0x0000022BA8905830, 48 bytes long.
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{287} normal block at 0x0000022BA8906170, 16 bytes long.
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{286} normal block at 0x0000022BA88FFA10, 32 bytes long.
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{285} normal block at 0x0000022BA8906D50, 16 bytes long.
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{283} normal block at 0x0000022BA8906800, 16 bytes long.
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{282} normal block at 0x0000022BA8906080, 16 bytes long.
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{281} normal block at 0x0000022BA8906AD0, 16 bytes long.
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{280} normal block at 0x0000022BA8906A80, 16 bytes long.
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{279} normal block at 0x0000022BA8906DA0, 16 bytes long.
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{278} normal block at 0x0000022BA89004F0, 32 bytes long.
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{277} normal block at 0x0000022BA8906030, 16 bytes long.
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{275} normal block at 0x0000022BA8906490, 16 bytes long.
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{274} normal block at 0x0000022BA8906440, 16 bytes long.
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{273} normal block at 0x0000022BA89002B0, 32 bytes long.
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{272} normal block at 0x0000022BA8906E90, 16 bytes long.
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{271} normal block at 0x0000022BA88FFF50, 32 bytes long.
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{270} normal block at 0x0000022BA8906D00, 16 bytes long.
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{269} normal block at 0x0000022BA8906A30, 16 bytes long.
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{267} normal block at 0x0000022BA89067B0, 16 bytes long.
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{266} normal block at 0x0000022BA8906CB0, 16 bytes long.
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{265} normal block at 0x0000022BA8906760, 16 bytes long.
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{263} normal block at 0x0000022BA89065D0, 16 bytes long.
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{262} normal block at 0x0000022BA8905520, 40 bytes long.
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{261} normal block at 0x0000022BA8906210, 16 bytes long.
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{260} normal block at 0x0000022BA8906580, 16 bytes long.
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{259} normal block at 0x0000022BA8900670, 32 bytes long.
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{258} normal block at 0x0000022BA8906F30, 16 bytes long.
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{93} normal block at 0x0000022BA88FFA70, 32 bytes long.
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{92} normal block at 0x0000022BA88FDE60, 16 bytes long.
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{69} normal block at 0x0000022BA88FD7D0, 16 bytes long.
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{68} normal block at 0x0000022BA88FD870, 16 bytes long.
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{67} normal block at 0x0000022BA88FDB90, 16 bytes long.
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{66} normal block at 0x0000022BA88FE1D0, 16 bytes long.
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{65} normal block at 0x0000022BA88FE400, 16 bytes long.
 Data: <0 C'&#247;           > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022BA88FDAF0, 16 bytes long.
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{63} normal block at 0x0000022BA88FE270, 16 bytes long.
 Data: <  C'&#247;           > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022BA88FDD20, 16 bytes long.
 Data: <p C'&#247;           > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022BA88FD5F0, 16 bytes long.
 Data: < &#192;A'&#247;           > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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