Task 38624921
| Name | cdk8_A07_A15_r0_3-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND3125_1 |
| Workunit | 31575191 |
| Created | 23 Apr 2026, 8:46:39 UTC |
| Sent | 23 Apr 2026, 8:46:41 UTC |
| Report deadline | 28 Apr 2026, 8:46:41 UTC |
| Received | 23 Apr 2026, 19:02:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 651352 |
| Run time | 57 sec |
| CPU time | 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 86,025.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 789.64 MB |
| Peak swap size | 13.33 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:00:20 (20584): wrapper (7.9.26016): starting
21:00:20 (20584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A15_0.pdb
QB_A07_A15_0.xml
QB_A07_A15.inpcrd
QB_A07_A15_input.yaml
QB_A07_A15.pdb
QB_A07_A15.prmtop
QB_A07_A15_sys.xml
run.bat
run.sh
21:00:21 (20584): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:00:21 (20584): 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\0\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\0\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.
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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
21:00:47 (20584): C:/Windows/system32/cmd.exe exited; CPU time 16.437500
21:00:47 (20584): app exit status: 0x16
21:00:47 (20584): 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: 479409 bytes.
Dumping objects ->
{3835220} normal block at 0x0000026A9FB5AE20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x0000026A9FB5AF70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x0000026A9FB5B670, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835187} normal block at 0x0000026A9FB5AFE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835176} normal block at 0x0000026A9FB5B590, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835145} normal block at 0x0000026AA1909630, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835134} normal block at 0x0000026AA1920450, 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) : {3835131} normal block at 0x0000026A9FB2DE40, 8 bytes long.
Data: <  j > 00 00 0E A0 6A 02 00 00
{3834533} normal block at 0x0000026AA1920660, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x0000026A9FB2D530, 8 bytes long.
Data: <Ð6³Ÿj > D0 36 B3 9F 6A 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000026A9FB20CE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026A9FB222C0, 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 0x0000026A9FB379A0, 16 bytes long.
Data: <苳Ÿj > E8 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026A9FB37D10, 16 bytes long.
Data: <À‹³Ÿj > C0 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026A9FB30B70, 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 0x0000026A9FB38620, 16 bytes long.
Data: < ‹³Ÿj > 98 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026A9FB38300, 16 bytes long.
Data: <p‹³Ÿj > 70 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000026A9FB38080, 16 bytes long.
Data: <H‹³Ÿj > 48 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026A9FB37F90, 16 bytes long.
Data: < ‹³Ÿj > 20 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026A9FB35730, 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 0x0000026A9FB38350, 16 bytes long.
Data: <è ²Ÿj > E8 07 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026A9FB317D0, 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 0x0000026A9FB38210, 16 bytes long.
Data: <À ²Ÿj > C0 07 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026A9FB38850, 16 bytes long.
Data: < ²Ÿj > 98 07 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026A9FB37CC0, 16 bytes long.
Data: <p ²Ÿj > 70 07 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026A9FB382B0, 16 bytes long.
Data: <H ²Ÿj > 48 07 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000026A9FB37EF0, 16 bytes long.
Data: < ²Ÿj > 20 07 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026A9FB37A90, 16 bytes long.
Data: <ø ²Ÿj > F8 06 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026A9FB30F30, 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 0x0000026A9FB37B30, 16 bytes long.
Data: <Ð ²Ÿj > D0 06 B2 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026A9FB206D0, 320 bytes long.
Data: <0{³Ÿj 0 ³Ÿj > 30 7B B3 9F 6A 02 00 00 30 0F B3 9F 6A 02 00 00
{273} normal block at 0x0000026A9FB38800, 16 bytes long.
Data: < ‹³Ÿj > 00 8B B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026A9FB38530, 16 bytes long.
Data: <ØŠ³Ÿj > D8 8A B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026A9FB30C90, 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 0x0000026A9FB37900, 16 bytes long.
Data: <°Š³Ÿj > B0 8A B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026A9FB30C30, 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 0x0000026A9FB37F40, 16 bytes long.
Data: <ø‰³Ÿj > F8 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000026A9FB37AE0, 16 bytes long.
Data: <Љ³Ÿj > D0 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026A9FB385D0, 16 bytes long.
Data: <¨‰³Ÿj > A8 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026A9FB387B0, 16 bytes long.
Data: < ‰³Ÿj > 80 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026A9FB38710, 16 bytes long.
Data: <X‰³Ÿj > 58 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026A9FB38760, 16 bytes long.
Data: <0‰³Ÿj > 30 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000026A9FB37E50, 16 bytes long.
Data: <ðQ³Ÿj > F0 51 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026A9FB351F0, 40 bytes long.
Data: <P~³Ÿj 0– ¡j > 50 7E B3 9F 6A 02 00 00 30 96 90 A1 6A 02 00 00
{259} normal block at 0x0000026A9FB38170, 16 bytes long.
Data: < ‰³Ÿj > 10 89 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000026A9FB37B80, 16 bytes long.
Data: <è ³Ÿj > E8 88 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026A9FB315F0, 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 0x0000026A9FB379F0, 16 bytes long.
Data: <À ³Ÿj > C0 88 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000026A9FB388C0, 992 bytes long.
Data: <ðy³Ÿj 𠳟j > F0 79 B3 9F 6A 02 00 00 F0 15 B3 9F 6A 02 00 00
{91} normal block at 0x0000026A9FB314D0, 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 0x0000026A9FB2DC60, 16 bytes long.
Data: <pU³Ÿj > 70 55 B3 9F 6A 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x0000026A9FB35570, 40 bytes long.
Data: <`ܲŸj Ð ³Ÿj > 60 DC B2 9F 6A 02 00 00 D0 14 B3 9F 6A 02 00 00
{68} normal block at 0x0000026A9FB2DDF0, 16 bytes long.
Data: < ê Î÷ > 80 EA 04 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026A9FB2DFD0, 16 bytes long.
Data: <@é Î÷ > 40 E9 04 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026A9FB2DF30, 16 bytes long.
Data: <øW Î÷ > F8 57 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026A9FB2DF80, 16 bytes long.
Data: <ØW Î÷ > D8 57 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026A9FB2D990, 16 bytes long.
Data: <P Î÷ > 50 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000026A9FB2D620, 16 bytes long.
Data: <0 Î÷ > 30 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000026A9FB2D350, 16 bytes long.
Data: <à Î÷ > E0 02 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000026A9FB2D8F0, 16 bytes long.
Data: < Î÷ > 10 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000026A9FB2D3A0, 16 bytes long.
Data: <p Î÷ > 70 04 01 CE F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000026A9FB2DAD0, 16 bytes long.
Data: < ÀÿÍ÷ > 18 C0 FF CD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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