Task 38644611

Name shp2_A03_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3102_4
Workunit 31589601
Created 9 May 2026, 1:08:29 UTC
Sent 9 May 2026, 1:08:33 UTC
Report deadline 14 May 2026, 1:08:33 UTC
Received 9 May 2026, 6:23:31 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652185
Run time 53 min 49 sec
CPU time 53 min 49 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 110,986.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 899.45 MB
Peak swap size 7.50 GB
Peak disk usage 3.09 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>
07:29:25 (11392): wrapper (7.9.26016): starting
07:29:25 (11392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
07:29:27 (11392): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:29:27 (11392): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\3\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
08:22:22 (11392): C:/Windows/system32/cmd.exe exited; CPU time 3229.125000
08:22:22 (11392): app exit status: 0x16
08:22:22 (11392): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 48451523 bytes.
Dumping objects ->
{3835231} normal block at 0x000001CA55D295C0, 48 bytes long.
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{3835220} normal block at 0x000001CA55D28C90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000001CA55D29400, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000001CA55D29240, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000001CA55D28DE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x000001CA578A4870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000001CA55D5D970, 141 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) : {3835142} normal block at 0x000001CA55D00810, 8 bytes long.
 Data: <   V&#202;   > 00 00 05 56 CA 01 00 00 
{3834545} normal block at 0x000001CA55D5D7D0, 141 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 0x000001CA55D00360, 8 bytes long.
 Data: <PH W&#202;   > 50 48 90 57 CA 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001CA55CF5E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CA55CF7700, 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 0x000001CA55D05620, 16 bytes long.
 Data: < i&#208;U&#202;           > 08 69 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001CA55D06570, 16 bytes long.
 Data: <&#224;h&#208;U&#202;           > E0 68 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CA55D018D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001CA55D063E0, 16 bytes long.
 Data: <&#184;h&#208;U&#202;           > B8 68 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CA55D05F30, 16 bytes long.
 Data: < h&#208;U&#202;           > 90 68 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CA55D06110, 16 bytes long.
 Data: <hh&#208;U&#202;           > 68 68 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CA55D06520, 16 bytes long.
 Data: <@h&#208;U&#202;           > 40 68 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CA55D03B20, 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 0x000001CA55D05940, 16 bytes long.
 Data: <X&#250;&#207;U&#202;           > 58 FA CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001CA55D01090, 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 0x000001CA55D06390, 16 bytes long.
 Data: <0&#250;&#207;U&#202;           > 30 FA CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CA55D06340, 16 bytes long.
 Data: < &#250;&#207;U&#202;           > 08 FA CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CA55D05E90, 16 bytes long.
 Data: <&#224;&#249;&#207;U&#202;           > E0 F9 CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CA55D056C0, 16 bytes long.
 Data: <&#184;&#249;&#207;U&#202;           > B8 F9 CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CA55D058F0, 16 bytes long.
 Data: < &#249;&#207;U&#202;           > 90 F9 CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CA55D05850, 16 bytes long.
 Data: <h&#249;&#207;U&#202;           > 68 F9 CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CA55D016F0, 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 0x000001CA55D064D0, 16 bytes long.
 Data: <@&#249;&#207;U&#202;           > 40 F9 CF 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CA55CFF940, 320 bytes long.
 Data: <&#208;d&#208;U&#202;   &#240; &#208;U&#202;   > D0 64 D0 55 CA 01 00 00 F0 16 D0 55 CA 01 00 00 
{277} normal block at 0x000001CA55D06070, 16 bytes long.
 Data: < h&#208;U&#202;           > 20 68 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001CA55D05800, 16 bytes long.
 Data: <&#248;g&#208;U&#202;           > F8 67 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CA55D01A50, 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 0x000001CA55D062A0, 16 bytes long.
 Data: <&#208;g&#208;U&#202;           > D0 67 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CA55D01690, 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 0x000001CA55D05A80, 16 bytes long.
 Data: < g&#208;U&#202;           > 18 67 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CA55D062F0, 16 bytes long.
 Data: <&#240;f&#208;U&#202;           > F0 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CA55D05E40, 16 bytes long.
 Data: <&#200;f&#208;U&#202;           > C8 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CA55D06480, 16 bytes long.
 Data: <&#160;f&#208;U&#202;           > A0 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CA55D06250, 16 bytes long.
 Data: <xf&#208;U&#202;           > 78 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CA55D058A0, 16 bytes long.
 Data: <Pf&#208;U&#202;           > 50 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001CA55D05A30, 16 bytes long.
 Data: <&#176;:&#208;U&#202;           > B0 3A D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CA55D03AB0, 40 bytes long.
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{263} normal block at 0x000001CA55D06160, 16 bytes long.
 Data: <0f&#208;U&#202;           > 30 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001CA55D057B0, 16 bytes long.
 Data: < f&#208;U&#202;           > 08 66 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CA55D00EB0, 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 0x000001CA55D060C0, 16 bytes long.
 Data: <&#224;e&#208;U&#202;           > E0 65 D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001CA55D065E0, 992 bytes long.
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{95} normal block at 0x000001CA55D00E50, 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 0x000001CA55D00220, 16 bytes long.
 Data: <@:&#208;U&#202;           > 40 3A D0 55 CA 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001CA55D03A40, 40 bytes long.
 Data: <  &#208;U&#202;   P &#208;U&#202;   > 20 02 D0 55 CA 01 00 00 50 0E D0 55 CA 01 00 00 
{72} normal block at 0x000001CA55D00770, 16 bytes long.
 Data: < &#234;k&#181;&#246;           > 80 EA 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CA55CFFFA0, 16 bytes long.
 Data: <@&#233;k&#181;&#246;           > 40 E9 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CA55D00130, 16 bytes long.
 Data: <&#248;Wh&#181;&#246;           > F8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CA55D00090, 16 bytes long.
 Data: <&#216;Wh&#181;&#246;           > D8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CA55D00270, 16 bytes long.
 Data: <P h&#181;&#246;           > 50 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CA55D00040, 16 bytes long.
 Data: <0 h&#181;&#246;           > 30 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CA55D002C0, 16 bytes long.
 Data: <&#224; h&#181;&#246;           > E0 02 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CA55D00310, 16 bytes long.
 Data: <  h&#181;&#246;           > 10 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CA55D003B0, 16 bytes long.
 Data: <p h&#181;&#246;           > 70 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CA55D001D0, 16 bytes long.
 Data: < &#192;f&#181;&#246;           > 18 C0 66 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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