Task 38645129

Name	shp2_A20_A23_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6209_5
Workunit	31589722
Created	13 May 2026, 1:33:49 UTC
Sent	13 May 2026, 1:33:55 UTC
Report deadline	18 May 2026, 1:33:55 UTC
Received	13 May 2026, 21:22:27 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	643689
Run time	20 min 32 sec
CPU time	19 min 56 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	12,744.94 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	747.47 MB
Peak swap size	5.49 GB
Peak disk usage	2.81 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>
04:48:38 (66216): wrapper (7.9.26016): starting
04:48:38 (66216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A23_0.pdb
QB_A20_A23_0.xml
QB_A20_A23.inpcrd
QB_A20_A23_input.yaml
QB_A20_A23.pdb
QB_A20_A23.prmtop
QB_A20_A23_sys.xml
run.bat
run.sh
04:48:42 (66216): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:48:42 (66216): 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) : {3835252} normal block at 0x0000028A19A4D570, 8 bytes long.
 Data: <        > 00 00 F1 19 8A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000028A19A3DC00, 1080 bytes long.
 Data: <,B              > 2C 42 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000028A19A40970, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:00:01 (73200): wrapper (7.9.26016): starting
00:00:01 (73200): 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
00:20:30 (73200): C:/Windows/system32/cmd.exe exited; CPU time 1196.515625
00:20:30 (73200): app exit status: 0x16
00:20:30 (73200): 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: 30591266 bytes.
Dumping objects ->
{1682} normal block at 0x0000028D8A4B1B30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1671} normal block at 0x0000028D8A4B1BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1660} normal block at 0x0000028D8A4B1DD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1649} normal block at 0x0000028D8A4B1740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1638} normal block at 0x0000028D8A4B1900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1607} normal block at 0x0000028D8A4B15F0, 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) : {1594} normal block at 0x0000028D8A4B7B00, 8 bytes long.
 Data: <        > 00 00 9C 8A 8D 02 00 00 
{309} normal block at 0x0000028D8A4B8460, 8 bytes long.
 Data: <  K     > A0 8D 4B 8A 8D 02 00 00 
{300} normal block at 0x0000028D8A4A2C20, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000028D8A4B7F60, 16 bytes long.
 Data: <  K             > A8 8C 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028D8A4B8500, 16 bytes long.
 Data: <  K             > 80 8C 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028D8A4AFDA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000028D8A4B7F10, 16 bytes long.
 Data: <X K             > 58 8C 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028D8A4B83C0, 16 bytes long.
 Data: <0 K             > 30 8C 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000028D8A4B8370, 16 bytes long.
 Data: <  K             > 08 8C 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028D8A4B8780, 16 bytes long.
 Data: <  K             > E0 8B 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028D8A4B1AC0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000028D8A4B7DD0, 16 bytes long.
 Data: <X I             > 58 F7 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028D8A4AF9E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000028D8A4B7A60, 16 bytes long.
 Data: <0 I             > 30 F7 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028D8A4B8320, 16 bytes long.
 Data: <  I             > 08 F7 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028D8A4B86E0, 16 bytes long.
 Data: <  I             > E0 F6 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028D8A4B80A0, 16 bytes long.
 Data: <  I             > B8 F6 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028D8A4B8730, 16 bytes long.
 Data: <  I             > 90 F6 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028D8A4B7C40, 16 bytes long.
 Data: <h I             > 68 F6 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028D8A4B0460, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000028D8A4B82D0, 16 bytes long.
 Data: <@ I             > 40 F6 49 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028D8A49F640, 320 bytes long.
 Data: <  K     ` K     > D0 82 4B 8A 8D 02 00 00 60 04 4B 8A 8D 02 00 00 
{279} normal block at 0x0000028D8A4B7EC0, 16 bytes long.
 Data: <  K             > C0 8B 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028D8A4B85F0, 16 bytes long.
 Data: <  K             > 98 8B 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028D8A4AFC80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000028D8A4B81E0, 16 bytes long.
 Data: <p K             > 70 8B 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028D8A4B00A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000028D8A4B84B0, 16 bytes long.
 Data: <  K             > B8 8A 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028D8A4B8410, 16 bytes long.
 Data: <  K             > 90 8A 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028D8A4B7E70, 16 bytes long.
 Data: <h K             > 68 8A 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028D8A4B88C0, 16 bytes long.
 Data: <@ K             > 40 8A 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028D8A4B7BA0, 16 bytes long.
 Data: <  K             > 18 8A 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028D8A4B7CE0, 16 bytes long.
 Data: <  K             > F0 89 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028D8A4B7FB0, 16 bytes long.
 Data: <  K             > D0 16 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028D8A4B16D0, 40 bytes long.
 Data: <  K       K     > B0 7F 4B 8A 8D 02 00 00 F0 15 4B 8A 8D 02 00 00 
{265} normal block at 0x0000028D8A4B7A10, 16 bytes long.
 Data: <  K             > D0 89 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028D8A4B8280, 16 bytes long.
 Data: <  K             > A8 89 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028D8A4B04C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000028D8A4B7BF0, 16 bytes long.
 Data: <  K             > 80 89 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028D8A4B8980, 992 bytes long.
 Data: < {K       K     > F0 7B 4B 8A 8D 02 00 00 C0 04 4B 8A 8D 02 00 00 
{97} normal block at 0x0000028D8A4AFBC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000028D8A4ADBE0, 16 bytes long.
 Data: <  K             > 90 18 4B 8A 8D 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000028D8A4B1890, 40 bytes long.
 Data: <  J       J     > E0 DB 4A 8A 8D 02 00 00 C0 FB 4A 8A 8D 02 00 00 
{74} normal block at 0x0000028D8A4AE180, 16 bytes long.
 Data: <  C             > 80 EA 43 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000028D8A4AD6E0, 16 bytes long.
 Data: <@ C             > 40 E9 43 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000028D8A4AE540, 16 bytes long.
 Data: < W@             > F8 57 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028D8A4AE4F0, 16 bytes long.
 Data: < W@             > D8 57 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028D8A4ADF00, 16 bytes long.
 Data: <P @             > 50 04 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028D8A4AE4A0, 16 bytes long.
 Data: <0 @             > 30 04 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028D8A4AE450, 16 bytes long.
 Data: <  @             > E0 02 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028D8A4AE3B0, 16 bytes long.
 Data: <  @             > 10 04 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028D8A4AE590, 16 bytes long.
 Data: <p @             > 70 04 40 C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028D8A4AD690, 16 bytes long.
 Data: <  >             > 18 C0 3E C4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>