Task 38637397

Name tnks2_A02_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1480_2
Workunit 31585198
Created 29 Apr 2026, 15:38:34 UTC
Sent 29 Apr 2026, 15:38:40 UTC
Report deadline 4 May 2026, 15:38:40 UTC
Received 30 Apr 2026, 1:06:54 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650215
Run time 2 min 23 sec
CPU time 1 min 5 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,986.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 521.75 MB
Peak swap size 9.61 GB
Peak disk usage 3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:03:28 (24652): wrapper (7.9.26016): starting
03:03:28 (24652): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
03:03:29 (24652): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:03:29 (24652): 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\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\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\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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\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
03:04:57 (24652): C:/Windows/system32/cmd.exe exited; CPU time 65.921875
03:04:57 (24652): app exit status: 0x16
03:04:57 (24652): 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: 1422579 bytes.
Dumping objects ->
{3835531} normal block at 0x0000028835B37740, 48 bytes long.
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{3835520} normal block at 0x0000028835B37CF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835509} normal block at 0x0000028835B380E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835498} normal block at 0x0000028835B382A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000028833EA0890, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835456} normal block at 0x0000028835B46AE0, 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) : {3835443} normal block at 0x0000028833E9D730, 8 bytes long.
 Data: <  &#225;3    > 00 00 E1 33 88 02 00 00 
{3833967} normal block at 0x0000028833E9D6E0, 8 bytes long.
 Data: < R&#189;5    > 00 52 BD 35 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028833E91610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028833E91F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000028833EA5660, 16 bytes long.
 Data: <hg&#234;3            > 68 67 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028833EA55C0, 16 bytes long.
 Data: <@g&#234;3            > 40 67 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028833EA1010, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000028833EA5520, 16 bytes long.
 Data: < g&#234;3            > 18 67 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028833EA5610, 16 bytes long.
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{294} normal block at 0x0000028833EA5AC0, 16 bytes long.
 Data: <&#200;f&#234;3            > C8 66 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028833EA54D0, 16 bytes long.
 Data: <&#160;f&#234;3            > A0 66 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028833EA0430, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000028833EA6330, 16 bytes long.
 Data: <(&#255;&#232;3            > 28 FF E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028833EA0C50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000028833EA59D0, 16 bytes long.
 Data: < &#255;&#232;3            > 00 FF E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028833EA62E0, 16 bytes long.
 Data: <&#216;&#254;&#232;3            > D8 FE E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028833EA6060, 16 bytes long.
 Data: <&#176;&#254;&#232;3            > B0 FE E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028833EA5980, 16 bytes long.
 Data: < &#254;&#232;3            > 88 FE E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028833EA5930, 16 bytes long.
 Data: <`&#254;&#232;3            > 60 FE E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028833EA5D40, 16 bytes long.
 Data: <8&#254;&#232;3            > 38 FE E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028833EA11F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000028833EA58E0, 16 bytes long.
 Data: < &#254;&#232;3            > 10 FE E8 33 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028833E8FE10, 320 bytes long.
 Data: <&#224;X&#234;3    &#240; &#234;3    > E0 58 EA 33 88 02 00 00 F0 11 EA 33 88 02 00 00 
{279} normal block at 0x0000028833EA6010, 16 bytes long.
 Data: < f&#234;3            > 80 66 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028833EA6380, 16 bytes long.
 Data: <Xf&#234;3            > 58 66 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028833EA15B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000028833EA57A0, 16 bytes long.
 Data: <0f&#234;3            > 30 66 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028833EA1610, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000028833EA5570, 16 bytes long.
 Data: <xe&#234;3            > 78 65 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028833EA5FC0, 16 bytes long.
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{272} normal block at 0x0000028833EA5BB0, 16 bytes long.
 Data: <(e&#234;3            > 28 65 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028833EA5F20, 16 bytes long.
 Data: < e&#234;3            > 00 65 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028833EA5480, 16 bytes long.
 Data: <&#216;d&#234;3            > D8 64 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028833EA60B0, 16 bytes long.
 Data: <&#176;d&#234;3            > B0 64 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028833EA6290, 16 bytes long.
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{266} normal block at 0x0000028833EA03C0, 40 bytes long.
 Data: < b&#234;3    &#224;j&#180;5    > 90 62 EA 33 88 02 00 00 E0 6A B4 35 88 02 00 00 
{265} normal block at 0x0000028833EA6240, 16 bytes long.
 Data: < d&#234;3            > 90 64 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028833EA61F0, 16 bytes long.
 Data: <hd&#234;3            > 68 64 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028833EA1550, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000028833EA5840, 16 bytes long.
 Data: <@d&#234;3            > 40 64 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028833EA6440, 992 bytes long.
 Data: <@X&#234;3    P &#234;3    > 40 58 EA 33 88 02 00 00 50 15 EA 33 88 02 00 00 
{97} normal block at 0x0000028833EA14F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000028833E9DCD0, 16 bytes long.
 Data: <&#224; &#234;3            > E0 02 EA 33 88 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028833EA02E0, 40 bytes long.
 Data: <&#208;&#220;&#233;3    &#240; &#234;3    > D0 DC E9 33 88 02 00 00 F0 14 EA 33 88 02 00 00 
{74} normal block at 0x0000028833E9DD20, 16 bytes long.
 Data: < &#234;&#192;m&#247;           > 80 EA C0 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028833E9D780, 16 bytes long.
 Data: <@&#233;&#192;m&#247;           > 40 E9 C0 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028833E9D190, 16 bytes long.
 Data: <&#248;W&#189;m&#247;           > F8 57 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028833E9D370, 16 bytes long.
 Data: <&#216;W&#189;m&#247;           > D8 57 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028833E9D1E0, 16 bytes long.
 Data: <P &#189;m&#247;           > 50 04 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028833E9D690, 16 bytes long.
 Data: <0 &#189;m&#247;           > 30 04 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028833E9D230, 16 bytes long.
 Data: <&#224; &#189;m&#247;           > E0 02 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028833E9DC80, 16 bytes long.
 Data: <  &#189;m&#247;           > 10 04 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028833E9D550, 16 bytes long.
 Data: <p &#189;m&#247;           > 70 04 BD 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028833E9DFF0, 16 bytes long.
 Data: < &#192;&#187;m&#247;           > 18 C0 BB 6D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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