Task 38637384

Name tnks2_A02_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7556_1
Workunit 31585185
Created 29 Apr 2026, 15:31:14 UTC
Sent 29 Apr 2026, 15:31:18 UTC
Report deadline 4 May 2026, 15:31:18 UTC
Received 30 Apr 2026, 0:52:08 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 613742
Run time 1 min 33 sec
CPU time 1 min 2 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 33,171.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 469.02 MB
Peak swap size 5.15 GB
Peak disk usage 1.43 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
K�ytt�j�rjestelm� ei voi suorittaa ohjelmaa (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:49:06 (3576): wrapper (7.9.26016): starting
03:49:06 (3576): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A18_0.pdb
QB_A02_A18_0.xml
QB_A02_A18.inpcrd
QB_A02_A18_input.yaml
QB_A02_A18.pdb
QB_A02_A18.prmtop
QB_A02_A18_sys.xml
run.bat
run.sh
03:49:07 (3576): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:49:07 (3576): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\9\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
03:50:27 (3576): C:/Windows/system32/cmd.exe exited; CPU time 62.421875
03:50:27 (3576): app exit status: 0x16
03:50:27 (3576): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 1090365 bytes.
Dumping objects ->
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{3835222} normal block at 0x0000026C678217F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x0000026C67820D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835200} normal block at 0x0000026C67820F30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835189} normal block at 0x0000026C67821470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835158} normal block at 0x0000026C6791DA70, 64 bytes long.
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{3835147} normal block at 0x0000026C65E15040, 140 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) : {3835144} normal block at 0x0000026C65DBBAA0, 8 bytes long.
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{3834542} normal block at 0x0000026C65E14D00, 140 bytes long.
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{3833957} normal block at 0x0000026C65DBB6E0, 8 bytes long.
 Data: < &#137;&#154;gl   > 00 89 9A 67 6C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026C65DA43E0, 260 bytes long.
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{295} normal block at 0x0000026C65DA40B0, 80 bytes long.
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{294} normal block at 0x0000026C65DBC630, 16 bytes long.
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{293} normal block at 0x0000026C65DBC180, 16 bytes long.
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{292} normal block at 0x0000026C65DB7620, 32 bytes long.
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{291} normal block at 0x0000026C65DBBB40, 16 bytes long.
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{290} normal block at 0x0000026C65DBBFA0, 16 bytes long.
 Data: <P&#201;&#219;el           > 50 C9 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000026C65DBC4F0, 16 bytes long.
 Data: <(&#201;&#219;el           > 28 C9 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026C65DBC5E0, 16 bytes long.
 Data: < &#201;&#219;el           > 00 C9 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000026C65DB5C80, 48 bytes long.
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{286} normal block at 0x0000026C65DBC590, 16 bytes long.
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{285} normal block at 0x0000026C65DB7AA0, 32 bytes long.
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{284} normal block at 0x0000026C65DBB820, 16 bytes long.
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{282} normal block at 0x0000026C65DBC130, 16 bytes long.
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{281} normal block at 0x0000026C65DBB7D0, 16 bytes long.
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{280} normal block at 0x0000026C65DBB960, 16 bytes long.
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{279} normal block at 0x0000026C65DBC0E0, 16 bytes long.
 Data: <&#208;W&#218;el           > D0 57 DA 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026C65DBC450, 16 bytes long.
 Data: <&#168;W&#218;el           > A8 57 DA 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000026C65DB79E0, 32 bytes long.
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{276} normal block at 0x0000026C65DBBA50, 16 bytes long.
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{275} normal block at 0x0000026C65DA5780, 320 bytes long.
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{274} normal block at 0x0000026C65DBB910, 16 bytes long.
 Data: <&#224;&#200;&#219;el           > E0 C8 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026C65DBB780, 16 bytes long.
 Data: <&#184;&#200;&#219;el           > B8 C8 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026C65DB7440, 32 bytes long.
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{271} normal block at 0x0000026C65DBBAF0, 16 bytes long.
 Data: < &#200;&#219;el           > 90 C8 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026C65DB7260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000026C65DBC040, 16 bytes long.
 Data: <&#216;&#199;&#219;el           > D8 C7 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026C65DBBB90, 16 bytes long.
 Data: <&#176;&#199;&#219;el           > B0 C7 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000026C65DBC400, 16 bytes long.
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{266} normal block at 0x0000026C65DBC220, 16 bytes long.
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{265} normal block at 0x0000026C65DBBFF0, 16 bytes long.
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{264} normal block at 0x0000026C65DBC3B0, 16 bytes long.
 Data: < &#199;&#219;el           > 10 C7 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000026C65DBBF00, 16 bytes long.
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{261} normal block at 0x0000026C65DB57B0, 40 bytes long.
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{260} normal block at 0x0000026C65DBB8C0, 16 bytes long.
 Data: <&#240;&#198;&#219;el           > F0 C6 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026C65DBBDC0, 16 bytes long.
 Data: <&#200;&#198;&#219;el           > C8 C6 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026C65DB7200, 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 0x0000026C65DBC360, 16 bytes long.
 Data: <&#160;&#198;&#219;el           > A0 C6 DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000026C65DBC6A0, 992 bytes long.
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{92} normal block at 0x0000026C65DB7320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000026C65DAF8E0, 16 bytes long.
 Data: <`]&#219;el           > 60 5D DB 65 6C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000026C65DB5D60, 40 bytes long.
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{69} normal block at 0x0000026C65DAFFC0, 16 bytes long.
 Data: < &#234; &#193;&#247;           > 80 EA 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000026C65DAF9D0, 16 bytes long.
 Data: <@&#233; &#193;&#247;           > 40 E9 17 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000026C65DAF840, 16 bytes long.
 Data: <&#248;W &#193;&#247;           > F8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000026C65DAF7F0, 16 bytes long.
 Data: <&#216;W &#193;&#247;           > D8 57 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000026C65DAF7A0, 16 bytes long.
 Data: <P  &#193;&#247;           > 50 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000026C65DAFF70, 16 bytes long.
 Data: <0  &#193;&#247;           > 30 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000026C65DAFD40, 16 bytes long.
 Data: <&#224;  &#193;&#247;           > E0 02 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000026C65DAF750, 16 bytes long.
 Data: <   &#193;&#247;           > 10 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026C65DAFED0, 16 bytes long.
 Data: <p  &#193;&#247;           > 70 04 14 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026C65DAF700, 16 bytes long.
 Data: < &#192; &#193;&#247;           > 18 C0 12 C1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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