Task 38643035

Name shp2_A12_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2171_0
Workunit 31589656
Created 7 May 2026, 10:38:59 UTC
Sent 7 May 2026, 10:39:01 UTC
Report deadline 12 May 2026, 10:39:01 UTC
Received 7 May 2026, 12:16:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 637076
Run time 10 min 32 sec
CPU time 9 min 25 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 35,917.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 879.88 MB
Peak swap size 5.57 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:17:51 (38464): wrapper (7.9.26016): starting
19:17:51 (38464): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
19:17:52 (38464): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:17:52 (38464): 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\13\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\13\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835197} normal block at 0x000001B09094ABA0, 8 bytes long.
 Data: <        > 00 00 D9 90 B0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001B092664A60, 1080 bytes long.
 Data: < e              > 18 65 00 00 CD CD CD CD A8 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B09094EA70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:45:58 (34420): wrapper (7.9.26016): starting
19:45:58 (34420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849880} normal block at 0x0000025B1E31B230, 8 bytes long.
 Data: <  { [   > 00 00 7B 1E 5B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000025B1FFF4A60, 1080 bytes long.
 Data: <,       H       > 2C 09 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000025B1E31E7F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:05:11 (24596): wrapper (7.9.26016): starting
20:05:11 (24596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\13\tmp already exists.
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\13\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\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\13\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\13\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
20:14:39 (24596): C:/Windows/system32/cmd.exe exited; CPU time 565.375000
20:14:39 (24596): app exit status: 0x16
20:14:39 (24596): 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: 10312023 bytes.
Dumping objects ->
{3849968} normal block at 0x000001DA35EFD0D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849957} normal block at 0x000001DA35EFD140, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849946} normal block at 0x000001DA342E5100, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849935} normal block at 0x000001DA342E5090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849924} normal block at 0x000001DA342E5020, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849893} normal block at 0x000001DA35F440C0, 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) : {3849880} normal block at 0x000001DA342DB610, 8 bytes long.
 Data: <  $4&#218;   > 00 00 24 34 DA 01 00 00 
{3848644} normal block at 0x000001DA342DB570, 8 bytes long.
 Data: <PC.4&#218;   > 50 43 2E 34 DA 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DA342DE810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DA342D6BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001DA342E5F20, 16 bytes long.
 Data: <&#248;h.4&#218;           > F8 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DA342E5ED0, 16 bytes long.
 Data: <&#208;h.4&#218;           > D0 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DA342E05E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001DA342E6290, 16 bytes long.
 Data: <&#168;h.4&#218;           > A8 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DA342E59D0, 16 bytes long.
 Data: < h.4&#218;           > 80 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DA342E5930, 16 bytes long.
 Data: <Xh.4&#218;           > 58 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DA342E5840, 16 bytes long.
 Data: <0h.4&#218;           > 30 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001DA342E4ED0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001DA342E60B0, 16 bytes long.
 Data: <X&#243;,4&#218;           > 58 F3 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DA342E0700, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001DA342E6380, 16 bytes long.
 Data: <0&#243;,4&#218;           > 30 F3 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DA342E5E30, 16 bytes long.
 Data: < &#243;,4&#218;           > 08 F3 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DA342E5D40, 16 bytes long.
 Data: <&#224;&#242;,4&#218;           > E0 F2 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DA342E5A20, 16 bytes long.
 Data: <&#184;&#242;,4&#218;           > B8 F2 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001DA342E58E0, 16 bytes long.
 Data: < &#242;,4&#218;           > 90 F2 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DA342E6240, 16 bytes long.
 Data: <h&#242;,4&#218;           > 68 F2 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DA342E0880, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001DA342E56B0, 16 bytes long.
 Data: <@&#242;,4&#218;           > 40 F2 2C 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DA342CF240, 320 bytes long.
 Data: <&#176;V.4&#218;     .4&#218;   > B0 56 2E 34 DA 01 00 00 80 08 2E 34 DA 01 00 00 
{276} normal block at 0x000001DA342E6560, 16 bytes long.
 Data: < h.4&#218;           > 10 68 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DA342E5E80, 16 bytes long.
 Data: <&#232;g.4&#218;           > E8 67 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001DA342E0580, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001DA342E5660, 16 bytes long.
 Data: <&#192;g.4&#218;           > C0 67 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DA342DFD40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001DA342E5700, 16 bytes long.
 Data: < g.4&#218;           > 08 67 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DA342E5B10, 16 bytes long.
 Data: <&#224;f.4&#218;           > E0 66 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DA342E61A0, 16 bytes long.
 Data: <&#184;f.4&#218;           > B8 66 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DA342E5610, 16 bytes long.
 Data: < f.4&#218;           > 90 66 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DA342E5CF0, 16 bytes long.
 Data: <hf.4&#218;           > 68 66 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DA342E5DE0, 16 bytes long.
 Data: <@f.4&#218;           > 40 66 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DA342E5CA0, 16 bytes long.
 Data: <&#176;O.4&#218;           > B0 4F 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DA342E4FB0, 40 bytes long.
 Data: <&#160;\.4&#218;   &#192;@&#244;5&#218;   > A0 5C 2E 34 DA 01 00 00 C0 40 F4 35 DA 01 00 00 
{262} normal block at 0x000001DA342E6420, 16 bytes long.
 Data: < f.4&#218;           > 20 66 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DA342E5750, 16 bytes long.
 Data: <&#248;e.4&#218;           > F8 65 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DA342E07C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001DA342E5980, 16 bytes long.
 Data: <&#208;e.4&#218;           > D0 65 2E 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001DA342E65D0, 992 bytes long.
 Data: < Y.4&#218;   &#192; .4&#218;   > 80 59 2E 34 DA 01 00 00 C0 07 2E 34 DA 01 00 00 
{94} normal block at 0x000001DA342E0A00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001DA342DA990, 16 bytes long.
 Data: < &#158;-4&#218;           > 20 9E 2D 34 DA 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001DA342D9E20, 40 bytes long.
 Data: < &#169;-4&#218;     .4&#218;   > 90 A9 2D 34 DA 01 00 00 00 0A 2E 34 DA 01 00 00 
{71} normal block at 0x000001DA342DB700, 16 bytes long.
 Data: < &#234;p&#188;&#247;           > 80 EA 70 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DA342DB520, 16 bytes long.
 Data: <@&#233;p&#188;&#247;           > 40 E9 70 BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DA342DAC10, 16 bytes long.
 Data: <&#248;Wm&#188;&#247;           > F8 57 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DA342DAD50, 16 bytes long.
 Data: <&#216;Wm&#188;&#247;           > D8 57 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DA342DB4D0, 16 bytes long.
 Data: <P m&#188;&#247;           > 50 04 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DA342DAFD0, 16 bytes long.
 Data: <0 m&#188;&#247;           > 30 04 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DA342DA9E0, 16 bytes long.
 Data: <&#224; m&#188;&#247;           > E0 02 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DA342DAAD0, 16 bytes long.
 Data: <  m&#188;&#247;           > 10 04 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DA342DB430, 16 bytes long.
 Data: <p m&#188;&#247;           > 70 04 6D BC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DA342DB070, 16 bytes long.
 Data: < &#192;k&#188;&#247;           > 18 C0 6B BC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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