Task 38643601
| Name | shp2_A08_A02_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7648_5 |
| Workunit | 31589625 |
| Created | 7 May 2026, 16:08:36 UTC |
| Sent | 7 May 2026, 16:08:40 UTC |
| Report deadline | 12 May 2026, 16:08:40 UTC |
| Received | 7 May 2026, 16:57:51 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 625876 |
| Run time | 19 min 45 sec |
| CPU time | 19 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,808.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 890.36 MB |
| Peak swap size | 7.10 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:37:43 (20048): wrapper (7.9.26016): starting
18:37:43 (20048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
18:37:45 (20048): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:37:45 (20048): 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
18:56:11 (20048): C:/Windows/system32/cmd.exe exited; CPU time 1142.406250
18:56:11 (20048): app exit status: 0x16
18:56:11 (20048): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 19496401 bytes.
Dumping objects ->
{3835526} normal block at 0x0000028B03161480, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835515} normal block at 0x0000028B03160F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835504} normal block at 0x0000028B03160CA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835493} normal block at 0x0000028B031612C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835482} normal block at 0x0000028B03160E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835451} normal block at 0x0000028B049D8D50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835440} normal block at 0x0000028B02BCD530, 200 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) : {3835437} normal block at 0x0000028B02BCED00, 8 bytes long.
Data: < ‹ > 00 00 17 03 8B 02 00 00
{3834714} normal block at 0x0000028B02BCBAA0, 200 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833977} normal block at 0x0000028B02BCE440, 8 bytes long.
Data: <°ã» ‹ > B0 E3 BB 02 8B 02 00 00
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000028B02BC17A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000028B02BC2890, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{304} normal block at 0x0000028B02BD70F0, 16 bytes long.
Data: <x ½ ‹ > 78 7F BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000028B02BD6CE0, 16 bytes long.
Data: <P ½ ‹ > 50 7F BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000028B02BD0B30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{301} normal block at 0x0000028B02BD7730, 16 bytes long.
Data: <( ½ ‹ > 28 7F BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000028B02BD6F10, 16 bytes long.
Data: < ½ ‹ > 00 7F BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000028B02BD6DD0, 16 bytes long.
Data: <Ø~½ ‹ > D8 7E BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000028B02BD75A0, 16 bytes long.
Data: <°~½ ‹ > B0 7E BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000028B02BD3630, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{296} normal block at 0x0000028B02BD7280, 16 bytes long.
Data: < ÿ» ‹ > 08 FF BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028B02BD0AD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{294} normal block at 0x0000028B02BD7BE0, 16 bytes long.
Data: <àþ» ‹ > E0 FE BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000028B02BD6E20, 16 bytes long.
Data: <¸þ» ‹ > B8 FE BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028B02BD6EC0, 16 bytes long.
Data: < þ» ‹ > 90 FE BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000028B02BD7B90, 16 bytes long.
Data: <hþ» ‹ > 68 FE BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000028B02BD7A00, 16 bytes long.
Data: <@þ» ‹ > 40 FE BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028B02BD70A0, 16 bytes long.
Data: < þ» ‹ > 18 FE BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028B02BD0A10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{286} normal block at 0x0000028B02BD79B0, 16 bytes long.
Data: <ðý» ‹ > F0 FD BB 02 8B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028B02BBFDF0, 320 bytes long.
Data: <°y½ ‹ ½ ‹ > B0 79 BD 02 8B 02 00 00 10 0A BD 02 8B 02 00 00
{284} normal block at 0x0000028B02BD78C0, 16 bytes long.
Data: < ~½ ‹ > 90 7E BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028B02BD7910, 16 bytes long.
Data: <h~½ ‹ > 68 7E BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000028B02BD1070, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{281} normal block at 0x0000028B02BD6E70, 16 bytes long.
Data: <@~½ ‹ > 40 7E BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000028B02BD1010, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{279} normal block at 0x0000028B02BD71E0, 16 bytes long.
Data: < }½ ‹ > 88 7D BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028B02BD7050, 16 bytes long.
Data: <`}½ ‹ > 60 7D BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000028B02BD6C90, 16 bytes long.
Data: <8}½ ‹ > 38 7D BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028B02BD6FB0, 16 bytes long.
Data: < }½ ‹ > 10 7D BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000028B02BD6D80, 16 bytes long.
Data: <è|½ ‹ > E8 7C BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028B02BD7B40, 16 bytes long.
Data: <À|½ ‹ > C0 7C BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028B02BD74B0, 16 bytes long.
Data: < 6½ ‹ > A0 36 BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028B02BD36A0, 40 bytes long.
Data: <°t½ ‹ P ‹ > B0 74 BD 02 8B 02 00 00 50 8D 9D 04 8B 02 00 00
{270} normal block at 0x0000028B02BD7640, 16 bytes long.
Data: < |½ ‹ > A0 7C BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000028B02BD7AF0, 16 bytes long.
Data: <x|½ ‹ > 78 7C BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028B02BD0EF0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{267} normal block at 0x0000028B02BD7370, 16 bytes long.
Data: <P|½ ‹ > 50 7C BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000028B02BD7C50, 992 bytes long.
Data: <ps½ ‹ ð ½ ‹ > 70 73 BD 02 8B 02 00 00 F0 0E BD 02 8B 02 00 00
{102} normal block at 0x0000028B02BD1250, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{101} normal block at 0x0000028B02BCF070, 16 bytes long.
Data: <°2½ ‹ > B0 32 BD 02 8B 02 00 00 00 00 00 00 00 00 00 00
{100} normal block at 0x0000028B02BD32B0, 40 bytes long.
Data: <pð¼ ‹ P ½ ‹ > 70 F0 BC 02 8B 02 00 00 50 12 BD 02 8B 02 00 00
{79} normal block at 0x0000028B02BCF0C0, 16 bytes long.
Data: < ê ÷ > 80 EA 0F 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000028B02BCEB20, 16 bytes long.
Data: <@é ÷ > 40 E9 0F 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000028B02BCEAD0, 16 bytes long.
Data: <øW ÷ > F8 57 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000028B02BCE850, 16 bytes long.
Data: <ØW ÷ > D8 57 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000028B02BCE6C0, 16 bytes long.
Data: <P ÷ > 50 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000028B02BCEFD0, 16 bytes long.
Data: <0 ÷ > 30 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000028B02BCEF80, 16 bytes long.
Data: <à ÷ > E0 02 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000028B02BCE3A0, 16 bytes long.
Data: < ÷ > 10 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000028B02BCE800, 16 bytes long.
Data: <p ÷ > 70 04 0C 8D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000028B02BCF1B0, 16 bytes long.
Data: < À ÷ > 18 C0 0A 8D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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