Task 38643489

Name shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_2
Workunit 31589740
Created 7 May 2026, 14:53:17 UTC
Sent 7 May 2026, 14:53:29 UTC
Report deadline 12 May 2026, 14:53:29 UTC
Received 7 May 2026, 15:22:18 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 21 min 20 sec
CPU time 20 min 22 sec
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 759.22 MB
Peak swap size 14.58 GB
Peak disk usage 3.09 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>
17:00:47 (24028): wrapper (7.9.26016): starting
17:00:47 (24028): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
17:00:50 (24028): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:00:50 (24028): 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\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_GPUGRID\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_GPUGRID\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
17:20:20 (24028): C:/Windows/system32/cmd.exe exited; CPU time 1222.578125
17:20:20 (24028): app exit status: 0x16
17:20:20 (24028): 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: 15761245 bytes.
Dumping objects ->
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{3835295} normal block at 0x00000206C12B57A0, 48 bytes long.
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{3835284} normal block at 0x00000206C12B5730, 48 bytes long.
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{3835273} normal block at 0x00000206C12B5880, 48 bytes long.
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{3835231} normal block at 0x00000206C322B680, 64 bytes long.
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{3835220} normal block at 0x00000206C12DADD0, 180 bytes long.
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..\api\boinc_api.cpp(309) : {3835217} normal block at 0x00000206C12ADDC0, 8 bytes long.
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{3834592} normal block at 0x00000206C12DB0A0, 180 bytes long.
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{3833959} normal block at 0x00000206C12AD690, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000206C12A0D10, 260 bytes long.
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{296} normal block at 0x00000206C12A1BE0, 80 bytes long.
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{294} normal block at 0x00000206C12B6BC0, 16 bytes long.
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{293} normal block at 0x00000206C12B0000, 32 bytes long.
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{292} normal block at 0x00000206C12B6120, 16 bytes long.
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{291} normal block at 0x00000206C12B6B70, 16 bytes long.
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{290} normal block at 0x00000206C12B6530, 16 bytes long.
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{289} normal block at 0x00000206C12B61C0, 16 bytes long.
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{288} normal block at 0x00000206C12B5420, 48 bytes long.
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{287} normal block at 0x00000206C12B60D0, 16 bytes long.
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{286} normal block at 0x00000206C12AFD60, 32 bytes long.
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{285} normal block at 0x00000206C12B6080, 16 bytes long.
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{283} normal block at 0x00000206C12B6670, 16 bytes long.
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{282} normal block at 0x00000206C12B6260, 16 bytes long.
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{281} normal block at 0x00000206C12B6A80, 16 bytes long.
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{280} normal block at 0x00000206C12B68F0, 16 bytes long.
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{279} normal block at 0x00000206C12B63F0, 16 bytes long.
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{278} normal block at 0x00000206C12AFA00, 32 bytes long.
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{277} normal block at 0x00000206C12B6760, 16 bytes long.
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{276} normal block at 0x00000206C12B1200, 320 bytes long.
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{275} normal block at 0x00000206C12B6030, 16 bytes long.
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{274} normal block at 0x00000206C12B6990, 16 bytes long.
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{273} normal block at 0x00000206C12B0240, 32 bytes long.
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{272} normal block at 0x00000206C12B6300, 16 bytes long.
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{271} normal block at 0x00000206C12AFFA0, 32 bytes long.
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{270} normal block at 0x00000206C12B6940, 16 bytes long.
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{269} normal block at 0x00000206C12B6F80, 16 bytes long.
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{268} normal block at 0x00000206C12B6620, 16 bytes long.
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{267} normal block at 0x00000206C12B6DA0, 16 bytes long.
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{266} normal block at 0x00000206C12B69E0, 16 bytes long.
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{265} normal block at 0x00000206C12B6F30, 16 bytes long.
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{263} normal block at 0x00000206C12B6AD0, 16 bytes long.
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{262} normal block at 0x00000206C12B52D0, 40 bytes long.
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{261} normal block at 0x00000206C12B68A0, 16 bytes long.
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{260} normal block at 0x00000206C12B6D50, 16 bytes long.
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{259} normal block at 0x00000206C12B04E0, 32 bytes long.
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{258} normal block at 0x00000206C12B6E40, 16 bytes long.
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{257} normal block at 0x00000206C12B6FF0, 992 bytes long.
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{93} normal block at 0x00000206C12AF9A0, 32 bytes long.
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{92} normal block at 0x00000206C12ADCD0, 16 bytes long.
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{91} normal block at 0x00000206C12B51F0, 40 bytes long.
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{70} normal block at 0x00000206C12ADD70, 16 bytes long.
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{69} normal block at 0x00000206C12AE310, 16 bytes long.
 Data: <@&#233;F'&#247;           > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000206C12ADA50, 16 bytes long.
 Data: <&#248;WC'&#247;           > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000206C12AE3B0, 16 bytes long.
 Data: <&#216;WC'&#247;           > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000206C12ADD20, 16 bytes long.
 Data: <P C'&#247;           > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000206C12ADA00, 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 0x00000206C12AE0E0, 16 bytes long.
 Data: <&#224; C'&#247;           > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000206C12AE1D0, 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 0x00000206C12AD910, 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 0x00000206C12AD730, 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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