Task 38644424

Name	shp2_A12_A26_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9987_7
Workunit	31589661
Created	8 May 2026, 16:16:35 UTC
Sent	8 May 2026, 16:16:39 UTC
Report deadline	13 May 2026, 16:16:39 UTC
Received	10 May 2026, 13:50:19 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	645218
Run time	17 min 56 sec
CPU time	15 min 23 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	10,391.30 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	821.39 MB
Peak swap size	7.01 GB
Peak disk usage	2.82 GB
Stderr output

<core_client_version>8.2.10</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:46:53 (15784): wrapper (7.9.26016): starting
16:46:53 (15784): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
16:46:56 (15784): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:46:56 (15784): 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\12\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\12\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) : {3835853} normal block at 0x000001D25021FE30, 8 bytes long.
 Data: <   P    > 00 00 1E 50 D2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833955} normal block at 0x000001D251C7E770, 1080 bytes long.
 Data: <                > E8 B4 00 00 CD CD CD CD F8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D25021DB60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:32:45 (21884): wrapper (7.9.26016): starting
15:32:45 (21884): 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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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
15:49:07 (21884): C:/Windows/system32/cmd.exe exited; CPU time 923.359375
15:49:07 (21884): app exit status: 0x16
15:49:07 (21884): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 21329941 bytes.
Dumping objects ->
{2290} normal block at 0x000002C50D2AC9F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2279} normal block at 0x000002C50D2AC8A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2268} normal block at 0x000002C50D2AC830, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{2257} normal block at 0x000002C50D2ACC90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2246} normal block at 0x000002C50D2ACBB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{2215} normal block at 0x000002C50D29E970, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{2204} normal block at 0x000002C50D29CF70, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {2201} normal block at 0x000002C50D2B29C0, 8 bytes long.
 Data: <  &     > 00 00 26 0D C5 02 00 00 
{1209} normal block at 0x000002C50D29B1B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000002C50D2B25B0, 8 bytes long.
 Data: < 6+     > F0 36 2B 0D C5 02 00 00 
{295} normal block at 0x000002C50D2A6020, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002C50D2B2EC0, 16 bytes long.
 Data: < !+             > E8 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002C50D2B2AB0, 16 bytes long.
 Data: < !+             > C0 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002C50D2AB8E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002C50D2B2BF0, 16 bytes long.
 Data: < !+             > 98 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002C50D2B2790, 16 bytes long.
 Data: <p!+             > 70 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002C50D2B2970, 16 bytes long.
 Data: <H!+             > 48 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002C50D2B2880, 16 bytes long.
 Data: < !+             > 20 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002C50D2AC7C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002C50D2B3140, 16 bytes long.
 Data: <H )             > 48 B1 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002C50D2AB580, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002C50D2B3050, 16 bytes long.
 Data: <  )             > 20 B1 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002C50D2B2600, 16 bytes long.
 Data: <  )             > F8 B0 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002C50D2B2740, 16 bytes long.
 Data: <  )             > D0 B0 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002C50D2B2E70, 16 bytes long.
 Data: <  )             > A8 B0 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002C50D2B3000, 16 bytes long.
 Data: <  )             > 80 B0 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002C50D2B3190, 16 bytes long.
 Data: <X )             > 58 B0 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002C50D2AB520, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002C50D2B2920, 16 bytes long.
 Data: <0 )             > 30 B0 29 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002C50D29B030, 320 bytes long.
 Data: < )+       *     > 20 29 2B 0D C5 02 00 00 20 B5 2A 0D C5 02 00 00 
{274} normal block at 0x000002C50D2B30F0, 16 bytes long.
 Data: < !+             > 00 21 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002C50D2B2F10, 16 bytes long.
 Data: <  +             > D8 20 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002C50D2AB9A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002C50D2B2A60, 16 bytes long.
 Data: <  +             > B0 20 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002C50D2AB940, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002C50D2B28D0, 16 bytes long.
 Data: <  +             > F8 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002C50D2B2A10, 16 bytes long.
 Data: <  +             > D0 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002C50D2B2D30, 16 bytes long.
 Data: <  +             > A8 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002C50D2AD9C0, 16 bytes long.
 Data: <  +             > 80 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002C50D2ACED0, 16 bytes long.
 Data: <X +             > 58 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002C50D2AD970, 16 bytes long.
 Data: <0 +             > 30 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002C50D2AD920, 16 bytes long.
 Data: <  *             > 20 CC 2A 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002C50D2ACC20, 40 bytes long.
 Data: <  *     p )     > 20 D9 2A 0D C5 02 00 00 70 E9 29 0D C5 02 00 00 
{260} normal block at 0x000002C50D2AD6A0, 16 bytes long.
 Data: <  +             > 10 1F 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002C50D2AD380, 16 bytes long.
 Data: <  +             > E8 1E 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002C50D2AB700, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002C50D2AD290, 16 bytes long.
 Data: <  +             > C0 1E 2B 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002C50D2B1EC0, 992 bytes long.
 Data: <  *       *     > 90 D2 2A 0D C5 02 00 00 00 B7 2A 0D C5 02 00 00 
{92} normal block at 0x000002C50D2ABB80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002C50D2AD830, 16 bytes long.
 Data: <  *             > 90 C5 2A 0D C5 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002C50D2AC590, 40 bytes long.
 Data: <0 *       *     > 30 D8 2A 0D C5 02 00 00 80 BB 2A 0D C5 02 00 00 
{69} normal block at 0x000002C50D2ADB00, 16 bytes long.
 Data: <                > 80 EA EE 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002C50D2ACFC0, 16 bytes long.
 Data: <@               > 40 E9 EE 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002C50D2AD470, 16 bytes long.
 Data: < W              > F8 57 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002C50D2AD330, 16 bytes long.
 Data: < W              > D8 57 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002C50D2ADAB0, 16 bytes long.
 Data: <P               > 50 04 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002C50D2AD600, 16 bytes long.
 Data: <0               > 30 04 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002C50D2AD880, 16 bytes long.
 Data: <                > E0 02 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002C50D2ADA10, 16 bytes long.
 Data: <                > 10 04 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002C50D2ADA60, 16 bytes long.
 Data: <p               > 70 04 EB 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002C50D2AD150, 16 bytes long.
 Data: <                > 18 C0 E9 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>