Task 38643490

Name	shp2_A20_A23_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1894_2
Workunit	31589724
Created	7 May 2026, 14:53:32 UTC
Sent	7 May 2026, 14:53:39 UTC
Report deadline	12 May 2026, 14:53:39 UTC
Received	7 May 2026, 15:07:13 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	643718
Run time	2 min
CPU time	1 min
Validate state	Invalid
Credit	0.00
Device peak FLOPS	43,950.78 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	764.23 MB
Peak swap size	8.65 GB
Peak disk usage	1.42 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>
11:00:21 (19776): wrapper (7.9.26016): starting
11:00:21 (19776): 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
11:00:22 (19776): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:00:22 (19776): 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) : {3835161} normal block at 0x0000021ED8E6F630, 8 bytes long.
 Data: <  3     > 00 00 33 D9 1E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000021ED8E619F0, 1080 bytes long.
 Data: <4~              > 34 7E 00 00 CD CD CD CD 80 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021ED8E6A010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:04:42 (41840): wrapper (7.9.26016): starting
11:04:42 (41840): 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
11:05:52 (41840): C:/Windows/system32/cmd.exe exited; CPU time 60.015625
11:05:52 (41840): app exit status: 0x16
11:05:52 (41840): 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: 1343843 bytes.
Dumping objects ->
{1595} normal block at 0x0000018B4CD27050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1584} normal block at 0x0000018B4CD27520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1573} normal block at 0x0000018B4CD274B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1562} normal block at 0x0000018B4CD273D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x0000018B4CD27360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1520} normal block at 0x0000018B4CD106C0, 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) : {1507} normal block at 0x0000018B4CD28200, 8 bytes long.
 Data: <  $M    > 00 00 24 4D 8B 01 00 00 
{305} normal block at 0x0000018B4CD285C0, 8 bytes long.
 Data: <   L    > F0 8A D2 4C 8B 01 00 00 
{296} normal block at 0x0000018B4CD18A00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000018B4CD28520, 16 bytes long.
 Data: <   L            > F8 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018B4CD28570, 16 bytes long.
 Data: <   L            > D0 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018B4CD228B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000018B4CD27760, 16 bytes long.
 Data: <   L            > A8 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018B4CD27C10, 16 bytes long.
 Data: <   L            > 80 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018B4CD28660, 16 bytes long.
 Data: <X  L            > 58 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018B4CD27E90, 16 bytes long.
 Data: <0  L            > 30 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018B4CD272F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000018B4CD282F0, 16 bytes long.
 Data: <   L            > D8 B7 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B4CD22250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000018B4CD28020, 16 bytes long.
 Data: <   L            > B0 B7 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018B4CD284D0, 16 bytes long.
 Data: <   L            > 88 B7 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B4CD27E40, 16 bytes long.
 Data: <`  L            > 60 B7 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018B4CD27940, 16 bytes long.
 Data: <8  L            > 38 B7 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018B4CD27D00, 16 bytes long.
 Data: <   L            > 10 B7 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B4CD27DF0, 16 bytes long.
 Data: <   L            > E8 B6 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B4CD223D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000018B4CD283E0, 16 bytes long.
 Data: <   L            > C0 B6 D1 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B4CD1B6C0, 320 bytes long.
 Data: <   L     # L    > E0 83 D2 4C 8B 01 00 00 D0 23 D2 4C 8B 01 00 00 
{275} normal block at 0x0000018B4CD278A0, 16 bytes long.
 Data: <   L            > 10 89 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B4CD27A30, 16 bytes long.
 Data: <   L            > E8 88 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018B4CD221F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000018B4CD282A0, 16 bytes long.
 Data: <   L            > C0 88 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018B4CD22850, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000018B4CD28480, 16 bytes long.
 Data: <   L            > 08 88 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018B4CD27C60, 16 bytes long.
 Data: <   L            > E0 87 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018B4CD27A80, 16 bytes long.
 Data: <   L            > B8 87 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B4CD28070, 16 bytes long.
 Data: <   L            > 90 87 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018B4CD281B0, 16 bytes long.
 Data: <h  L            > 68 87 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B4CD279E0, 16 bytes long.
 Data: <@  L            > 40 87 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B4CD27BC0, 16 bytes long.
 Data: < r L            > 10 72 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B4CD27210, 40 bytes long.
 Data: < { L       L    > C0 7B D2 4C 8B 01 00 00 C0 06 D1 4C 8B 01 00 00 
{261} normal block at 0x0000018B4CD27DA0, 16 bytes long.
 Data: <   L            > 20 87 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018B4CD28160, 16 bytes long.
 Data: <   L            > F8 86 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018B4CD22610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000018B4CD28390, 16 bytes long.
 Data: <   L            > D0 86 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018B4CD286D0, 992 bytes long.
 Data: <   L     & L    > 90 83 D2 4C 8B 01 00 00 10 26 D2 4C 8B 01 00 00 
{93} normal block at 0x0000018B4CD22310, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000018B4CD21610, 16 bytes long.
 Data: <@t L            > 40 74 D2 4C 8B 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018B4CD27440, 40 bytes long.
 Data: <   L     # L    > 10 16 D2 4C 8B 01 00 00 10 23 D2 4C 8B 01 00 00 
{70} normal block at 0x0000018B4CD21570, 16 bytes long.
 Data: <                > 80 EA BF 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018B4CD21C00, 16 bytes long.
 Data: <@               > 40 E9 BF 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018B4CD21D90, 16 bytes long.
 Data: < W              > F8 57 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018B4CD21A20, 16 bytes long.
 Data: < W              > D8 57 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018B4CD20F80, 16 bytes long.
 Data: <P               > 50 04 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B4CD21200, 16 bytes long.
 Data: <0               > 30 04 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B4CD21430, 16 bytes long.
 Data: <                > E0 02 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018B4CD212F0, 16 bytes long.
 Data: <                > 10 04 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018B4CD214D0, 16 bytes long.
 Data: <p               > 70 04 BC 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018B4CD212A0, 16 bytes long.
 Data: <                > 18 C0 BA 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>