Task 38643316
| Name | shp2_A12_A04_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2171_1 |
| Workunit | 31589656 |
| Created | 7 May 2026, 12:16:45 UTC |
| Sent | 7 May 2026, 12:16:51 UTC |
| Report deadline | 12 May 2026, 12:16:51 UTC |
| Received | 8 May 2026, 7:11:42 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 630949 |
| Run time | 1 hours 8 min 54 sec |
| CPU time | 1 hours 8 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,539.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 794.18 MB |
| Peak swap size | 6.84 GB |
| Peak disk usage | 3.19 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
15:36:05 (1220): wrapper (7.9.26016): starting
15:36:05 (1220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A04_0.pdb
QB_A12_A04_0.xml
QB_A12_A04.inpcrd
QB_A12_A04_input.yaml
QB_A12_A04.pdb
QB_A12_A04.prmtop
QB_A12_A04_sys.xml
run.bat
run.sh
15:36:08 (1220): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:36:08 (1220): 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\16\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\16\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) : {3835038} normal block at 0x00000168785072E0, 8 bytes long.
Data: < Nxh > 00 00 4E 78 68 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000168785E66B0, 1080 bytes long.
Data: < + L > E0 2B 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000168785136B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
08:02:08 (10460): wrapper (7.9.26016): starting
08:02:08 (10460): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\16\tmp" existiert bereits.
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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
09:10:21 (10460): C:/Windows/system32/cmd.exe exited; CPU time 4134.015625
09:10:21 (10460): app exit status: 0x16
09:10:21 (10460): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 48398322 bytes.
Dumping objects ->
{3849810} normal block at 0x00000220AA261090, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849799} normal block at 0x00000220AA2613A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849788} normal block at 0x00000220AA261480, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3849777} normal block at 0x00000220AA260DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849766} normal block at 0x00000220AA2607D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3849735} normal block at 0x00000220AA30BE40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3849724} normal block at 0x00000220AA42D9A0, 85 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) : {3849721} normal block at 0x00000220A8846FC0, 8 bytes long.
Data: < ª > 00 00 0E AA 20 02 00 00
{3849175} normal block at 0x00000220AA42E120, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3848636} normal block at 0x00000220A8846DE0, 8 bytes long.
Data: < åBª > 00 E5 42 AA 20 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000220A88517E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000220A8835E30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000220A88534F0, 16 bytes long.
Data: <Ø<…¨ > D8 3C 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000220A88528C0, 16 bytes long.
Data: <°<…¨ > B0 3C 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000220A884B5C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000220A8852D20, 16 bytes long.
Data: < <…¨ > 88 3C 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000220A88534A0, 16 bytes long.
Data: <`<…¨ > 60 3C 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000220A88526E0, 16 bytes long.
Data: <8<…¨ > 38 3C 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000220A8852870, 16 bytes long.
Data: < <…¨ > 10 3C 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000220A884D690, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000220A8852BE0, 16 bytes long.
Data: <È]ƒ¨ > C8 5D 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000220A884B920, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000220A8852A00, 16 bytes long.
Data: < ]ƒ¨ > A0 5D 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000220A8852AA0, 16 bytes long.
Data: <x]Ĭ > 78 5D 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000220A8853400, 16 bytes long.
Data: <P]Ĭ > 50 5D 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000220A88533B0, 16 bytes long.
Data: <(]Ĭ > 28 5D 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000220A8852D70, 16 bytes long.
Data: < ]Ĭ > 00 5D 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000220A8852690, 16 bytes long.
Data: <Ø\ƒ¨ > D8 5C 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000220A884C1C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000220A8853360, 16 bytes long.
Data: <°\ƒ¨ > B0 5C 83 A8 20 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000220A8835CB0, 320 bytes long.
Data: <`3…¨ ÀÁ„¨ > 60 33 85 A8 20 02 00 00 C0 C1 84 A8 20 02 00 00
{272} normal block at 0x00000220A8853090, 16 bytes long.
Data: <ð;…¨ > F0 3B 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000220A8852E60, 16 bytes long.
Data: <È;…¨ > C8 3B 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000220A884C160, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000220A8852820, 16 bytes long.
Data: < ;…¨ > A0 3B 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000220A884B860, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000220A8853270, 16 bytes long.
Data: <è:…¨ > E8 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000220A8853180, 16 bytes long.
Data: <À:…¨ > C0 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000220A88530E0, 16 bytes long.
Data: < :…¨ > 98 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000220A8852B90, 16 bytes long.
Data: <p:…¨ > 70 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000220A8852910, 16 bytes long.
Data: <H:…¨ > 48 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000220A8853450, 16 bytes long.
Data: < :…¨ > 20 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000220A88529B0, 16 bytes long.
Data: <°Õ„¨ > B0 D5 84 A8 20 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000220A884D5B0, 40 bytes long.
Data: <°)…¨ @¾0ª > B0 29 85 A8 20 02 00 00 40 BE 30 AA 20 02 00 00
{258} normal block at 0x00000220A8853040, 16 bytes long.
Data: < :…¨ > 00 3A 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000220A88525F0, 16 bytes long.
Data: <Ø9…¨ > D8 39 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000220A884BDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000220A8853310, 16 bytes long.
Data: <°9…¨ > B0 39 85 A8 20 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000220A88539B0, 992 bytes long.
Data: < 3…¨  ½„¨ > 10 33 85 A8 20 02 00 00 A0 BD 84 A8 20 02 00 00
{90} normal block at 0x00000220A884B7A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000220A8846CF0, 16 bytes long.
Data: <ÐÔ„¨ > D0 D4 84 A8 20 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000220A884D4D0, 40 bytes long.
Data: <ðl„¨  ·„¨ > F0 6C 84 A8 20 02 00 00 A0 B7 84 A8 20 02 00 00
{67} normal block at 0x00000220A8846F70, 16 bytes long.
Data: < ê¸4÷ > 80 EA B8 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000220A8846D90, 16 bytes long.
Data: <@é¸4÷ > 40 E9 B8 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000220A8847470, 16 bytes long.
Data: <øWµ4÷ > F8 57 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000220A8847150, 16 bytes long.
Data: <ØWµ4÷ > D8 57 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000220A88469D0, 16 bytes long.
Data: <P µ4÷ > 50 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000220A8846ED0, 16 bytes long.
Data: <0 µ4÷ > 30 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000220A88475B0, 16 bytes long.
Data: <à µ4÷ > E0 02 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000220A88472E0, 16 bytes long.
Data: < µ4÷ > 10 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000220A8847290, 16 bytes long.
Data: <p µ4÷ > 70 04 B5 34 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000220A8846CA0, 16 bytes long.
Data: < À³4÷ > 18 C0 B3 34 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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