Task 38643109

Name	shp2_A21_A06_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8475_0
Workunit	31589725
Created	7 May 2026, 10:45:45 UTC
Sent	7 May 2026, 10:45:47 UTC
Report deadline	12 May 2026, 10:45:47 UTC
Received	7 May 2026, 11:19:47 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	651963
Run time	11 min 32 sec
CPU time	10 min 44 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	40,090.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	919.41 MB
Peak swap size	7.08 GB
Peak disk usage	2.81 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:49:02 (28272): wrapper (7.9.26016): starting
05:49:02 (28272): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A06_0.pdb
QB_A21_A06_0.xml
QB_A21_A06.inpcrd
QB_A21_A06_input.yaml
QB_A21_A06.pdb
QB_A21_A06.prmtop
QB_A21_A06_sys.xml
run.bat
run.sh
05:49:20 (28272): Library/usr/bin/tar.exe exited; CPU time 0.062500
05:49:20 (28272): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835122} normal block at 0x00000273EFA0DC20, 8 bytes long.
 Data: <    s   > 00 00 EC EF 73 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000273F1644520, 1080 bytes long.
 Data: <d-              > 64 2D 00 00 CD CD CD CD 8C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000273EFA12C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:59:09 (3024): wrapper (7.9.26016): starting
05:59:09 (3024): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x000001B904837060, 8 bytes long.
 Data: <  {     > 00 00 7B 04 B9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {310} normal block at 0x000001B904835D60, 1080 bytes long.
 Data: <$<      P       > 24 3C 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
06:07:17 (24864): wrapper (7.9.26016): starting
06:07:17 (24864): 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\3\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\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
06:18:07 (24864): C:/Windows/system32/cmd.exe exited; CPU time 644.406250
06:18:07 (24864): app exit status: 0x16
06:18:07 (24864): 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: 9978720 bytes.
Dumping objects ->
{1550} normal block at 0x000001C0087F0EC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x000001C0087F0FA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1528} normal block at 0x000001C0087F12B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1517} normal block at 0x000001C0087F0E50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1506} normal block at 0x000001C0087F11D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1475} normal block at 0x000001C0087F61E0, 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) : {1462} normal block at 0x000001C0087F6A70, 8 bytes long.
 Data: <        > 00 00 CD 08 C0 01 00 00 
{311} normal block at 0x000001C0087F6F20, 8 bytes long.
 Data: <`]      > 60 5D 7F 08 C0 01 00 00 
{302} normal block at 0x000001C0087E6980, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001C0087F6ED0, 16 bytes long.
 Data: <(v              > 28 76 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001C0087F7060, 16 bytes long.
 Data: < v              > 00 76 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001C0087F0220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001C0087F64D0, 16 bytes long.
 Data: < u              > D8 75 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C0087F7150, 16 bytes long.
 Data: < u              > B0 75 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001C0087F6D90, 16 bytes long.
 Data: < u              > 88 75 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C0087F63E0, 16 bytes long.
 Data: <`u              > 60 75 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C0087F0DE0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001C0087F6C00, 16 bytes long.
 Data: <8 }             > 38 F9 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C0087F0100, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001C0087F67F0, 16 bytes long.
 Data: <  }             > 10 F9 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C0087F6CF0, 16 bytes long.
 Data: <  }             > E8 F8 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C0087F6340, 16 bytes long.
 Data: <  }             > C0 F8 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C0087F6390, 16 bytes long.
 Data: <  }             > 98 F8 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C0087F66B0, 16 bytes long.
 Data: <p }             > 70 F8 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001C0087F6BB0, 16 bytes long.
 Data: <H }             > 48 F8 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C0087F0A00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001C0087F71F0, 16 bytes long.
 Data: <  }             > 20 F8 7D 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C0087DF820, 320 bytes long.
 Data: < q              > F0 71 7F 08 C0 01 00 00 00 0A 7F 08 C0 01 00 00 
{281} normal block at 0x000001C0087F69D0, 16 bytes long.
 Data: <@u              > 40 75 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C0087F70B0, 16 bytes long.
 Data: < u              > 18 75 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C0087EFE00, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001C0087F6B60, 16 bytes long.
 Data: < t              > F0 74 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C0087F09A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001C0087F6A20, 16 bytes long.
 Data: <8t              > 38 74 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C0087F6480, 16 bytes long.
 Data: < t              > 10 74 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C0087F6E30, 16 bytes long.
 Data: < s              > E8 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001C0087F7290, 16 bytes long.
 Data: < s              > C0 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C0087F71A0, 16 bytes long.
 Data: < s              > 98 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C0087F6CA0, 16 bytes long.
 Data: <ps              > 70 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C0087F6430, 16 bytes long.
 Data: <0               > 30 0F 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C0087F0F30, 40 bytes long.
 Data: <0d       a      > 30 64 7F 08 C0 01 00 00 E0 61 7F 08 C0 01 00 00 
{267} normal block at 0x000001C0087F6DE0, 16 bytes long.
 Data: <Ps              > 50 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C0087F6FC0, 16 bytes long.
 Data: <(s              > 28 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C0087F0B80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001C0087F6B10, 16 bytes long.
 Data: < s              > 00 73 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C0087F7300, 992 bytes long.
 Data: < k              > 10 6B 7F 08 C0 01 00 00 80 0B 7F 08 C0 01 00 00 
{99} normal block at 0x000001C0087F05E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001C0087EE940, 16 bytes long.
 Data: <`               > 60 11 7F 08 C0 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001C0087F1160, 40 bytes long.
 Data: <@ ~             > 40 E9 7E 08 C0 01 00 00 E0 05 7F 08 C0 01 00 00 
{76} normal block at 0x000001C0087EE8F0, 16 bytes long.
 Data: <                > 80 EA C3 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001C0087EE030, 16 bytes long.
 Data: <@               > 40 E9 C3 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001C0087EE4E0, 16 bytes long.
 Data: < W              > F8 57 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001C0087EDFE0, 16 bytes long.
 Data: < W              > D8 57 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001C0087EDD10, 16 bytes long.
 Data: <P               > 50 04 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001C0087EE800, 16 bytes long.
 Data: <0               > 30 04 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C0087EE580, 16 bytes long.
 Data: <                > E0 02 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C0087EDEA0, 16 bytes long.
 Data: <                > 10 04 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C0087EE3F0, 16 bytes long.
 Data: <p               > 70 04 C0 CA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C0087EE8A0, 16 bytes long.
 Data: <                > 18 C0 BE CA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>