Task 38643398
| Name | shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_1 |
| Workunit | 31589740 |
| Created | 7 May 2026, 13:23:08 UTC |
| Sent | 7 May 2026, 13:23:11 UTC |
| Report deadline | 12 May 2026, 13:23:11 UTC |
| Received | 7 May 2026, 14:53:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652376 |
| Run time | 1 hours 28 min 31 sec |
| CPU time | 1 hours 25 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,174.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 729.18 MB |
| Peak swap size | 5.48 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:24:20 (29928): wrapper (7.9.26016): starting
15:24:20 (29928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
15:24:22 (29928): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:24:22 (29928): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
16:51:51 (29928): C:/Windows/system32/cmd.exe exited; CPU time 5136.187500
16:51:51 (29928): app exit status: 0x16
16:51:51 (29928): 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: 99403615 bytes.
Dumping objects ->
{3835257} normal block at 0x000001E219896560, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000001E219896330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001E219896870, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x000001E219896C60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000001E219896AA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x000001E2198C5CD0, 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) : {3835169} normal block at 0x000001E217C1DDF0, 8 bytes long.
Data: < ¾ â > 00 00 BE 17 E2 01 00 00
{3833971} normal block at 0x000001E217C1D8A0, 8 bytes long.
Data: < cŒ â > 90 63 8C 19 E2 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E217C11170, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001E217C11E20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001E217C26060, 16 bytes long.
Data: < j â > 88 6A C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E217C25FC0, 16 bytes long.
Data: <`j â > 60 6A C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E217C21F10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001E217C26330, 16 bytes long.
Data: <8j â > 38 6A C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E217C262E0, 16 bytes long.
Data: < j â > 10 6A C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E217C261F0, 16 bytes long.
Data: <èi â > E8 69 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E217C25DE0, 16 bytes long.
Data: <Ài â > C0 69 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E217C24090, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001E217C25D90, 16 bytes long.
Data: <(,Á â > 28 2C C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E217C21910, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001E217C25CF0, 16 bytes long.
Data: < ,Á â > 00 2C C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E217C26290, 16 bytes long.
Data: <Ø+Á â > D8 2B C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E217C25C50, 16 bytes long.
Data: <°+Á â > B0 2B C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E217C25930, 16 bytes long.
Data: < +Á â > 88 2B C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E217C257A0, 16 bytes long.
Data: <`+Á â > 60 2B C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E217C25B10, 16 bytes long.
Data: <8+Á â > 38 2B C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E217C212B0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001E217C26150, 16 bytes long.
Data: < +Á â > 10 2B C1 17 E2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E217C12B10, 320 bytes long.
Data: <Pa ⠰  â > 50 61 C2 17 E2 01 00 00 B0 12 C2 17 E2 01 00 00
{281} normal block at 0x000001E217C26560, 16 bytes long.
Data: < i â > A0 69 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E217C25C00, 16 bytes long.
Data: <xi â > 78 69 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E217C21970, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001E217C25D40, 16 bytes long.
Data: <Pi â > 50 69 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E217C214F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001E217C26510, 16 bytes long.
Data: < h â > 98 68 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E217C25BB0, 16 bytes long.
Data: <ph â > 70 68 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E217C26240, 16 bytes long.
Data: <Hh â > 48 68 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E217C266F0, 16 bytes long.
Data: < h â > 20 68 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E217C26650, 16 bytes long.
Data: <øg â > F8 67 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E217C266A0, 16 bytes long.
Data: <Ðg â > D0 67 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E217C25E80, 16 bytes long.
Data: <PBÂ â > 50 42 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E217C24250, 40 bytes long.
Data: < ^ â Ð\Œ â > 80 5E C2 17 E2 01 00 00 D0 5C 8C 19 E2 01 00 00
{267} normal block at 0x000001E217C259D0, 16 bytes long.
Data: <°g â > B0 67 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E217C258E0, 16 bytes long.
Data: < g â > 88 67 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E217C21BB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001E217C261A0, 16 bytes long.
Data: <`g â > 60 67 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E217C26760, 992 bytes long.
Data: < a ⠰  â > A0 61 C2 17 E2 01 00 00 B0 1B C2 17 E2 01 00 00
{99} normal block at 0x000001E217C211F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001E217C1D620, 16 bytes long.
Data: <àAÂ â > E0 41 C2 17 E2 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001E217C241E0, 40 bytes long.
Data: < ÖÁ â ð Â â > 20 D6 C1 17 E2 01 00 00 F0 11 C2 17 E2 01 00 00
{76} normal block at 0x000001E217C1E1B0, 16 bytes long.
Data: < êxTö > 80 EA 78 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E217C1D350, 16 bytes long.
Data: <@éxTö > 40 E9 78 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E217C1DD50, 16 bytes long.
Data: <øWuTö > F8 57 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E217C1D990, 16 bytes long.
Data: <ØWuTö > D8 57 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E217C1E160, 16 bytes long.
Data: <P uTö > 50 04 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E217C1DA30, 16 bytes long.
Data: <0 uTö > 30 04 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E217C1E0C0, 16 bytes long.
Data: <à uTö > E0 02 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E217C1E070, 16 bytes long.
Data: < uTö > 10 04 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E217C1D850, 16 bytes long.
Data: <p uTö > 70 04 75 54 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E217C1DFD0, 16 bytes long.
Data: < ÀsTö > 18 C0 73 54 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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