Task 38643972

Name	shp2_A04_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3947_2
Workunit	31589604
Created	8 May 2026, 0:07:17 UTC
Sent	8 May 2026, 0:07:26 UTC
Report deadline	13 May 2026, 0:07:26 UTC
Received	8 May 2026, 3:09:50 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	651274
Run time	52 min 29 sec
CPU time	50 min 18 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,506.23 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	766.03 MB
Peak swap size	7.05 GB
Peak disk usage	2.82 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:12:53 (27920): wrapper (7.9.26016): starting
19:12:53 (27920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
19:12:55 (27920): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:12:55 (27920): 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\6\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\6\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) : {3835105} normal block at 0x0000023C19C70160, 8 bytes long.
 Data: <    <   > 00 00 12 1A 3C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x0000023C1B9E4B00, 1080 bytes long.
 Data: <L               > 4C AD 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000023C19C678A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:15:22 (29768): wrapper (7.9.26016): starting
21:15:22 (29768): 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\6\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\6\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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\6\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\6\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
22:07:49 (29768): C:/Windows/system32/cmd.exe exited; CPU time 3018.312500
22:07:49 (29768): app exit status: 0x16
22:07:49 (29768): 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: 92481958 bytes.
Dumping objects ->
{1541} normal block at 0x000001A42C8F4570, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001A42C8F4AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1519} normal block at 0x000001A42C8F4B20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1508} normal block at 0x000001A42C8F4730, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1497} normal block at 0x000001A42C8F49D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1466} normal block at 0x000001A42C8DD410, 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) : {1453} normal block at 0x000001A42C8F63C0, 8 bytes long.
 Data: <   ,    > 00 00 D8 2C A4 01 00 00 
{303} normal block at 0x000001A42C8F61E0, 8 bytes long.
 Data: < e ,    > 20 65 8F 2C A4 01 00 00 
{294} normal block at 0x000001A42C8DF620, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001A42C8F6000, 16 bytes long.
 Data: < T ,            > 18 54 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001A42C8F59C0, 16 bytes long.
 Data: < S ,            > F0 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001A42C8F1E10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001A42C8F5560, 16 bytes long.
 Data: < S ,            > C8 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001A42C8F6190, 16 bytes long.
 Data: < S ,            > A0 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001A42C8F5FB0, 16 bytes long.
 Data: <xS ,            > 78 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001A42C8F5600, 16 bytes long.
 Data: <PS ,            > 50 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001A42C8F46C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001A42C8F5E20, 16 bytes long.
 Data: < L ,            > F8 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001A42C8F13F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001A42C8F5D30, 16 bytes long.
 Data: < L ,            > D0 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001A42C8F5740, 16 bytes long.
 Data: < L ,            > A8 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001A42C8F5B50, 16 bytes long.
 Data: < L ,            > 80 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001A42C8F5F60, 16 bytes long.
 Data: <XL ,            > 58 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001A42C8F5920, 16 bytes long.
 Data: <0L ,            > 30 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001A42C8F5830, 16 bytes long.
 Data: < L ,            > 08 4C 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001A42C8F15D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001A42C8F6370, 16 bytes long.
 Data: < K ,            > E0 4B 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001A42C8F4BE0, 320 bytes long.
 Data: <pc ,       ,    > 70 63 8F 2C A4 01 00 00 D0 15 8F 2C A4 01 00 00 
{273} normal block at 0x000001A42C8F5F10, 16 bytes long.
 Data: <0S ,            > 30 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001A42C8F58D0, 16 bytes long.
 Data: < S ,            > 08 53 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001A42C8F1CF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001A42C8F6140, 16 bytes long.
 Data: < R ,            > E0 52 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001A42C8F1A50, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001A42C8F5970, 16 bytes long.
 Data: <(R ,            > 28 52 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001A42C8F5EC0, 16 bytes long.
 Data: < R ,            > 00 52 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001A42C8F5CE0, 16 bytes long.
 Data: < Q ,            > D8 51 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001A42C8F5880, 16 bytes long.
 Data: < Q ,            > B0 51 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001A42C8F0950, 16 bytes long.
 Data: < Q ,            > 88 51 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001A42C8F0900, 16 bytes long.
 Data: <`Q ,            > 60 51 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001A42C8F0770, 16 bytes long.
 Data: <@J ,            > 40 4A 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001A42C8F4A40, 40 bytes long.
 Data: <p  ,       ,    > 70 07 8F 2C A4 01 00 00 10 D4 8D 2C A4 01 00 00 
{259} normal block at 0x000001A42C8F01D0, 16 bytes long.
 Data: <@Q ,            > 40 51 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001A42C8F06D0, 16 bytes long.
 Data: < Q ,            > 18 51 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001A42C8F1150, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001A42C8F05E0, 16 bytes long.
 Data: < P ,            > F0 50 8F 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001A42C8F50F0, 992 bytes long.
 Data: <   ,    P  ,    > E0 05 8F 2C A4 01 00 00 50 11 8F 2C A4 01 00 00 
{91} normal block at 0x000001A42C8F0FD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001A42C8F0630, 16 bytes long.
 Data: <   ,            > 10 E1 8D 2C A4 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001A42C8DE110, 40 bytes long.
 Data: <0  ,       ,    > 30 06 8F 2C A4 01 00 00 D0 0F 8F 2C A4 01 00 00 
{68} normal block at 0x000001A42C8F0CC0, 16 bytes long.
 Data: <  z             > 80 EA 7A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001A42C8F0B80, 16 bytes long.
 Data: <@ z             > 40 E9 7A E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001A42C8F0D10, 16 bytes long.
 Data: < Ww             > F8 57 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001A42C8EFF00, 16 bytes long.
 Data: < Ww             > D8 57 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001A42C8EFF50, 16 bytes long.
 Data: <P w             > 50 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001A42C8F0450, 16 bytes long.
 Data: <0 w             > 30 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001A42C8F0DB0, 16 bytes long.
 Data: <  w             > E0 02 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001A42C8F0860, 16 bytes long.
 Data: <  w             > 10 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001A42C8F0720, 16 bytes long.
 Data: <p w             > 70 04 77 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001A42C8F0590, 16 bytes long.
 Data: <  u             > 18 C0 75 E1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>