Task 38643317

Name	shp2_A26_A19_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8688_2
Workunit	31589766
Created	7 May 2026, 12:17:00 UTC
Sent	7 May 2026, 12:17:10 UTC
Report deadline	12 May 2026, 12:17:10 UTC
Received	8 May 2026, 0:38:31 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	579678
Run time	23 min 4 sec
CPU time	23 min 4 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,329.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	899.38 MB
Peak swap size	7.35 GB
Peak disk usage	2.82 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:08:27 (6384): wrapper (7.9.26016): starting
17:08:27 (6384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A19_0.pdb
QB_A26_A19_0.xml
QB_A26_A19.inpcrd
QB_A26_A19_input.yaml
QB_A26_A19.pdb
QB_A26_A19.prmtop
QB_A26_A19_sys.xml
run.bat
run.sh
17:08:35 (6384): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:08:35 (6384): 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) : {3835230} normal block at 0x000001B4B764D680, 8 bytes long.
 Data: <        > 00 00 C1 B7 B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001B4B763D8A0, 1080 bytes long.
 Data: <0,              > 30 2C 00 00 CD CD CD CD D4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B4B7642200, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:14:03 (19424): wrapper (7.9.26016): starting
19:14:03 (19424): 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
19:37:13 (19424): C:/Windows/system32/cmd.exe exited; CPU time 1384.468750
19:37:13 (19424): app exit status: 0x16
19:37:13 (19424): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 20915873 bytes.
Dumping objects ->
{1668} normal block at 0x000001E0B6D84E90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1657} normal block at 0x000001E0B6D85130, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1646} normal block at 0x000001E0B6D85280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1635} normal block at 0x000001E0B6D84CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1624} normal block at 0x000001E0B6D84DB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1593} normal block at 0x000001E0B6D6F440, 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) : {1580} normal block at 0x000001E0B6D86740, 8 bytes long.
 Data: <        > 00 00 08 B7 E0 01 00 00 
{301} normal block at 0x000001E0B6D85E80, 8 bytes long.
 Data: < l      > C0 6C D8 B6 E0 01 00 00 
{292} normal block at 0x000001E0B6D72440, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001E0B6D85E30, 16 bytes long.
 Data: < k              > C8 6B D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0B6D860B0, 16 bytes long.
 Data: < k              > A0 6B D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0B6D802B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001E0B6D866F0, 16 bytes long.
 Data: <xk              > 78 6B D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0B6D85D90, 16 bytes long.
 Data: <Pk              > 50 6B D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E0B6D85F20, 16 bytes long.
 Data: <(k              > 28 6B D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E0B6D85D40, 16 bytes long.
 Data: < k              > 00 6B D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0B6D84E20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001E0B6D85BB0, 16 bytes long.
 Data: <                > D8 08 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0B6D7F9B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001E0B6D86290, 16 bytes long.
 Data: <                > B0 08 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0B6D86240, 16 bytes long.
 Data: <                > 88 08 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E0B6D85930, 16 bytes long.
 Data: <`               > 60 08 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0B6D85DE0, 16 bytes long.
 Data: <8               > 38 08 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E0B6D86330, 16 bytes long.
 Data: <                > 10 08 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0B6D866A0, 16 bytes long.
 Data: <                > E8 07 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0B6D800D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001E0B6D861F0, 16 bytes long.
 Data: <                > C0 07 D7 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0B6D707C0, 320 bytes long.
 Data: < a              > F0 61 D8 B6 E0 01 00 00 D0 00 D8 B6 E0 01 00 00 
{271} normal block at 0x000001E0B6D859D0, 16 bytes long.
 Data: < j              > E0 6A D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0B6D861A0, 16 bytes long.
 Data: < j              > B8 6A D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0B6D7FDD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001E0B6D86150, 16 bytes long.
 Data: < j              > 90 6A D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0B6D80070, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001E0B6D86600, 16 bytes long.
 Data: < i              > D8 69 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E0B6D85C50, 16 bytes long.
 Data: < i              > B0 69 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0B6D86560, 16 bytes long.
 Data: < i              > 88 69 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0B6D86470, 16 bytes long.
 Data: <`i              > 60 69 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E0B6D86650, 16 bytes long.
 Data: <8i              > 38 69 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0B6D858E0, 16 bytes long.
 Data: < i              > 10 69 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E0B6D865B0, 16 bytes long.
 Data: <pO              > 70 4F D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0B6D84F70, 40 bytes long.
 Data: < e      @       > B0 65 D8 B6 E0 01 00 00 40 F4 D6 B6 E0 01 00 00 
{257} normal block at 0x000001E0B6D85B60, 16 bytes long.
 Data: < h              > F0 68 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E0B6D86060, 16 bytes long.
 Data: < h              > C8 68 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E0B6D7F5F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001E0B6D85B10, 16 bytes long.
 Data: < h              > A0 68 D8 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001E0B6D868A0, 992 bytes long.
 Data: < [              > 10 5B D8 B6 E0 01 00 00 F0 F5 D7 B6 E0 01 00 00 
{89} normal block at 0x000001E0B6D7FD10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001E0B6D7DFA0, 16 bytes long.
 Data: <                > 20 C8 D6 B6 E0 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001E0B6D6C820, 40 bytes long.
 Data: <                > A0 DF D7 B6 E0 01 00 00 10 FD D7 B6 E0 01 00 00 
{66} normal block at 0x000001E0B6D7DC30, 16 bytes long.
 Data: <  T             > 80 EA 54 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0B6D7D3C0, 16 bytes long.
 Data: <@ T             > 40 E9 54 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0B6D7D780, 16 bytes long.
 Data: < WQ             > F8 57 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0B6D7D730, 16 bytes long.
 Data: < WQ             > D8 57 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0B6D7D960, 16 bytes long.
 Data: <P Q             > 50 04 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E0B6D7D8C0, 16 bytes long.
 Data: <0 Q             > 30 04 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E0B6D7DD20, 16 bytes long.
 Data: <  Q             > E0 02 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E0B6D7D370, 16 bytes long.
 Data: <  Q             > 10 04 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E0B6D7DD70, 16 bytes long.
 Data: <p Q             > 70 04 51 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001E0B6D7D6E0, 16 bytes long.
 Data: <  O             > 18 C0 4F 0F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>