Task 38636571

Name cdk8_A07_A15_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND9780_4
Workunit 31575193
Created 29 Apr 2026, 7:29:38 UTC
Sent 29 Apr 2026, 7:29:53 UTC
Report deadline 4 May 2026, 7:29:53 UTC
Received 30 Apr 2026, 1:40:49 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651994
Run time 4 min 6 sec
CPU time 3 min 57 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,489.32 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.00 GB
Peak swap size 13.68 GB
Peak disk usage 2.82 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>
03:34:44 (26340): wrapper (7.9.26016): starting
03:34:44 (26340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
03:34:46 (26340): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:34:46 (26340): 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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\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:\Boinc\004\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\Boinc\004\slots\2\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
03:39:12 (26340): C:/Windows/system32/cmd.exe exited; CPU time 237.640625
03:39:12 (26340): app exit status: 0x16
03:39:12 (26340): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 9715821 bytes.
Dumping objects ->
{3835556} normal block at 0x0000016D5C734E50, 48 bytes long.
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{3835545} normal block at 0x0000016D5E3B1D00, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835534} normal block at 0x0000016D5E3B0980, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835523} normal block at 0x0000016D5E3B1820, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835512} normal block at 0x0000016D5E3B1D60, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835481} normal block at 0x0000016D5C7348A0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835470} normal block at 0x0000016D5C7997B0, 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) : {3835467} normal block at 0x0000016D5C72DD00, 8 bytes long.
 Data: <  i\m   > 00 00 69 5C 6D 01 00 00 
{3834691} normal block at 0x0000016D5C799BC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000016D5C72D990, 8 bytes long.
 Data: < &#215;q\m   > 10 D7 71 5C 6D 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000016D5C720AD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000016D5C722550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000016D5C735860, 16 bytes long.
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{296} normal block at 0x0000016D5C736210, 16 bytes long.
 Data: < fs\m           > 20 66 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016D5C731550, 32 bytes long.
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{294} normal block at 0x0000016D5C7356D0, 16 bytes long.
 Data: <&#248;es\m           > F8 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000016D5C7357C0, 16 bytes long.
 Data: <&#208;es\m           > D0 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016D5C735E50, 16 bytes long.
 Data: <&#168;es\m           > A8 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016D5C735B80, 16 bytes long.
 Data: < es\m           > 80 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016D5C734C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000016D5C735C70, 16 bytes long.
 Data: <&#248;&#237;q\m           > F8 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000016D5C731670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000016D5C735360, 16 bytes long.
 Data: <&#208;&#237;q\m           > D0 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000016D5C7355E0, 16 bytes long.
 Data: <&#168;&#237;q\m           > A8 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016D5C7354F0, 16 bytes long.
 Data: < &#237;q\m           > 80 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016D5C735810, 16 bytes long.
 Data: <X&#237;q\m           > 58 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016D5C7361C0, 16 bytes long.
 Data: <0&#237;q\m           > 30 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016D5C735DB0, 16 bytes long.
 Data: < &#237;q\m           > 08 ED 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016D5C7311F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000016D5C735680, 16 bytes long.
 Data: <&#224;&#236;q\m           > E0 EC 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000016D5C71ECE0, 320 bytes long.
 Data: < Vs\m   &#240; s\m   > 80 56 73 5C 6D 01 00 00 F0 11 73 5C 6D 01 00 00 
{277} normal block at 0x0000016D5C735E00, 16 bytes long.
 Data: <`es\m           > 60 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000016D5C736030, 16 bytes long.
 Data: <8es\m           > 38 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016D5C731010, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000016D5C735EF0, 16 bytes long.
 Data: < es\m           > 10 65 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000016D5C730D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000016D5C735AE0, 16 bytes long.
 Data: <Xds\m           > 58 64 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000016D5C736170, 16 bytes long.
 Data: <0ds\m           > 30 64 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016D5C735950, 16 bytes long.
 Data: < ds\m           > 08 64 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016D5C735B30, 16 bytes long.
 Data: <&#224;cs\m           > E0 63 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016D5C7353B0, 16 bytes long.
 Data: <&#184;cs\m           > B8 63 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016D5C735C20, 16 bytes long.
 Data: < cs\m           > 90 63 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000016D5C7359F0, 16 bytes long.
 Data: < Ls\m           > 20 4C 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016D5C734C20, 40 bytes long.
 Data: <&#240;Ys\m   &#160;Hs\m   > F0 59 73 5C 6D 01 00 00 A0 48 73 5C 6D 01 00 00 
{263} normal block at 0x0000016D5C735630, 16 bytes long.
 Data: <pcs\m           > 70 63 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000016D5C735590, 16 bytes long.
 Data: <Hcs\m           > 48 63 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016D5C731190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000016D5C7360D0, 16 bytes long.
 Data: < cs\m           > 20 63 73 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016D5C736320, 992 bytes long.
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{95} normal block at 0x0000016D5C730890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000016D5C72D940, 16 bytes long.
 Data: <p&#210;q\m           > 70 D2 71 5C 6D 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000016D5C71D270, 40 bytes long.
 Data: <@&#217;r\m     s\m   > 40 D9 72 5C 6D 01 00 00 90 08 73 5C 6D 01 00 00 
{72} normal block at 0x0000016D5C72D210, 16 bytes long.
 Data: < &#234;mT&#247;           > 80 EA 6D 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000016D5C72D800, 16 bytes long.
 Data: <@&#233;mT&#247;           > 40 E9 6D 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016D5C72DDA0, 16 bytes long.
 Data: <&#248;WjT&#247;           > F8 57 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016D5C72CF40, 16 bytes long.
 Data: <&#216;WjT&#247;           > D8 57 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016D5C72D620, 16 bytes long.
 Data: <P jT&#247;           > 50 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016D5C72D080, 16 bytes long.
 Data: <0 jT&#247;           > 30 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016D5C72D5D0, 16 bytes long.
 Data: <&#224; jT&#247;           > E0 02 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016D5C72D030, 16 bytes long.
 Data: <  jT&#247;           > 10 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016D5C72D850, 16 bytes long.
 Data: <p jT&#247;           > 70 04 6A 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016D5C72DCB0, 16 bytes long.
 Data: < &#192;hT&#247;           > 18 C0 68 54 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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