Task 38629909
| Name | cdk8_A16_A31_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9456_3 |
| Workunit | 31577310 |
| Created | 25 Apr 2026, 8:49:54 UTC |
| Sent | 25 Apr 2026, 8:50:01 UTC |
| Report deadline | 30 Apr 2026, 8:50:01 UTC |
| Received | 25 Apr 2026, 19:37:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649791 |
| Run time | 14 min 37 sec |
| CPU time | 14 min 28 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,949.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 836.52 MB |
| Peak swap size | 25.31 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.10</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:21:39 (24712): wrapper (7.9.26016): starting
21:21:39 (24712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
21:21:41 (24712): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:21:41 (24712): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
21:35:29 (24712): C:/Windows/system32/cmd.exe exited; CPU time 868.656250
21:35:29 (24712): app exit status: 0x16
21:35:29 (24712): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 11947219 bytes.
Dumping objects ->
{3835225} normal block at 0x0000016596EB9760, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x0000016596EB9CA0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835203} normal block at 0x0000016596EB9C30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835192} normal block at 0x0000016596EB9BC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x0000016596E5E9E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835150} normal block at 0x0000016598D57DE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835139} normal block at 0x0000016596EB5F60, 140 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) : {3835136} normal block at 0x0000016596E56820, 8 bytes long.
Data: < – e > 00 00 96 98 65 01 00 00
{3834534} normal block at 0x0000016596EB6D30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000016596E57360, 8 bytes long.
Data: < æË e > A0 E6 CB 98 65 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000016596E5EB80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016596E48E20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x0000016596E5FE40, 16 bytes long.
Data: <ø æ–e > F8 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016596E60840, 16 bytes long.
Data: <Ð æ–e > D0 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016596E5AC50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000016596E5FDF0, 16 bytes long.
Data: <¨ æ–e > A8 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016596E60B10, 16 bytes long.
Data: < æ–e > 80 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000016596E60700, 16 bytes long.
Data: <X æ–e > 58 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016596E60520, 16 bytes long.
Data: <0 æ–e > 30 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016596E5E740, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000016596E60A70, 16 bytes long.
Data: < œå–e > 18 9C E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016596E5ABF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x0000016596E604D0, 16 bytes long.
Data: <ð›å–e > F0 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016596E60A20, 16 bytes long.
Data: <È›å–e > C8 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016596E60200, 16 bytes long.
Data: < ›å–e > A0 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016596E607F0, 16 bytes long.
Data: <x›å–e > 78 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016596E601B0, 16 bytes long.
Data: <P›å–e > 50 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016596E609D0, 16 bytes long.
Data: <(›å–e > 28 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016596E5AD10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000016596E5FCB0, 16 bytes long.
Data: < ›å–e > 00 9B E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016596E59B00, 320 bytes long.
Data: <°üå–e ­å–e > B0 FC E5 96 65 01 00 00 10 AD E5 96 65 01 00 00
{270} normal block at 0x0000016596E606B0, 16 bytes long.
Data: < æ–e > 10 12 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016596E60340, 16 bytes long.
Data: <è æ–e > E8 11 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016596E5A650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000016596E60660, 16 bytes long.
Data: <À æ–e > C0 11 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016596E5AB90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000016596E607A0, 16 bytes long.
Data: < æ–e > 08 11 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016596E60570, 16 bytes long.
Data: <à æ–e > E0 10 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016596E602A0, 16 bytes long.
Data: <¸ æ–e > B8 10 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016596E60980, 16 bytes long.
Data: < æ–e > 90 10 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016596E60250, 16 bytes long.
Data: <h æ–e > 68 10 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016596E60160, 16 bytes long.
Data: <@ æ–e > 40 10 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016596E60AC0, 16 bytes long.
Data: <Àãå–e > C0 E3 E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016596E5E3C0, 40 bytes long.
Data: <À æ–e à}Õ e > C0 0A E6 96 65 01 00 00 E0 7D D5 98 65 01 00 00
{256} normal block at 0x0000016596E60930, 16 bytes long.
Data: < æ–e > 20 10 E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000016596E60890, 16 bytes long.
Data: <ø æ–e > F8 0F E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000016596E5A950, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x0000016596E60480, 16 bytes long.
Data: <Ð æ–e > D0 0F E6 96 65 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000016596E60FD0, 992 bytes long.
Data: < æ–e P©å–e > 80 04 E6 96 65 01 00 00 50 A9 E5 96 65 01 00 00
{88} normal block at 0x0000016596E5A470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x0000016596E57090, 16 bytes long.
Data: < èå–e > 90 E8 E5 96 65 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x0000016596E5E890, 40 bytes long.
Data: < på–e p¤å–e > 90 70 E5 96 65 01 00 00 70 A4 E5 96 65 01 00 00
{65} normal block at 0x0000016596E573B0, 16 bytes long.
Data: < êƽ÷ > 80 EA C6 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016596E571D0, 16 bytes long.
Data: <@éƽ÷ > 40 E9 C6 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016596E56EB0, 16 bytes long.
Data: <øWý÷ > F8 57 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016596E57540, 16 bytes long.
Data: <ØWý÷ > D8 57 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016596E56E60, 16 bytes long.
Data: <P ý÷ > 50 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000016596E56D70, 16 bytes long.
Data: <0 ý÷ > 30 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000016596E572C0, 16 bytes long.
Data: <à ý÷ > E0 02 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000016596E576D0, 16 bytes long.
Data: < ý÷ > 10 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000016596E56870, 16 bytes long.
Data: <p ý÷ > 70 04 C3 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000016596E574F0, 16 bytes long.
Data: < ÀÁ½÷ > 18 C0 C1 BD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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