Task 38643520
| Name | shp2_A17_A19_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5058_2 |
| Workunit | 31589677 |
| Created | 7 May 2026, 15:12:44 UTC |
| Sent | 7 May 2026, 15:12:55 UTC |
| Report deadline | 12 May 2026, 15:12:55 UTC |
| Received | 7 May 2026, 15:35:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642412 |
| Run time | 11 min 24 sec |
| CPU time | 4 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,068.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 725.79 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 4.16 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:26:04 (31192): wrapper (7.9.26016): starting
17:26:04 (31192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A19_0.pdb
QB_A17_A19_0.xml
QB_A17_A19.inpcrd
QB_A17_A19_input.yaml
QB_A17_A19.pdb
QB_A17_A19.prmtop
QB_A17_A19_sys.xml
run.bat
run.sh
17:26:08 (31192): Library/usr/bin/tar.exe exited; CPU time 0.093750
17:26:08 (31192): 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\19\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\19\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\19\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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\19\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\19\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
17:34:05 (31192): C:/Windows/system32/cmd.exe exited; CPU time 287.093750
17:34:05 (31192): app exit status: 0x16
17:34:05 (31192): 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: 8235877 bytes.
Dumping objects ->
{3835203} normal block at 0x000001C005A12720, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835192} normal block at 0x000001C005A124F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835181} normal block at 0x000001C005A129C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835170} normal block at 0x000001C005A12870, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001C005A12480, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835128} normal block at 0x000001C0078E66A0, 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) : {3835115} normal block at 0x000001C0059D89C0, 8 bytes long.
Data: < — À > 00 00 97 05 C0 01 00 00
{3833965} normal block at 0x000001C0059D8600, 8 bytes long.
Data: < .— À > 20 2E 97 07 C0 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001C00599EB70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001C0059968E0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001C005A117B0, 16 bytes long.
Data: < 0¡ À > 88 30 A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001C005A11760, 16 bytes long.
Data: <`0¡ À > 60 30 A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C0059DBCD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001C005A116C0, 16 bytes long.
Data: <80¡ À > 38 30 A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001C005A113A0, 16 bytes long.
Data: < 0¡ À > 10 30 A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C005A118A0, 16 bytes long.
Data: <è/¡ À > E8 2F A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C005A112B0, 16 bytes long.
Data: <À/¡ À > C0 2F A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C005A12560, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001C005A12200, 16 bytes long.
Data: <ø¦ À > F8 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C0059DC510, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001C005A121B0, 16 bytes long.
Data: <Ц À > D0 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C005A12070, 16 bytes long.
Data: <¨¦ À > A8 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C005A12020, 16 bytes long.
Data: < ¦ À > 80 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C005A11B20, 16 bytes long.
Data: <X¦ À > 58 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C005A11FD0, 16 bytes long.
Data: <0¦ À > 30 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C005A11F30, 16 bytes long.
Data: < ¦ À > 08 A6 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C0059DB970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001C005A120C0, 16 bytes long.
Data: <ॠÀ > E0 A5 9D 05 C0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C0059DA5E0, 320 bytes long.
Data: <À ¡ À p¹ À > C0 20 A1 05 C0 01 00 00 70 B9 9D 05 C0 01 00 00
{278} normal block at 0x000001C005A11E90, 16 bytes long.
Data: < /¡ À > A0 2F A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001C005A11350, 16 bytes long.
Data: <x/¡ À > 78 2F A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C0059DBBB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001C005A115D0, 16 bytes long.
Data: <P/¡ À > 50 2F A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C0059DBC70, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001C005A11D00, 16 bytes long.
Data: < .¡ À > 98 2E A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C005A11A80, 16 bytes long.
Data: <p.¡ À > 70 2E A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C005A11670, 16 bytes long.
Data: <H.¡ À > 48 2E A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C005A119E0, 16 bytes long.
Data: < .¡ À > 20 2E A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C005A11DF0, 16 bytes long.
Data: <ø-¡ À > F8 2D A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C005A11620, 16 bytes long.
Data: <Ð-¡ À > D0 2D A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C005A11440, 16 bytes long.
Data: <Ð%¡ À > D0 25 A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C005A125D0, 40 bytes long.
Data: <@ ¡ À  fŽ À > 40 14 A1 05 C0 01 00 00 A0 66 8E 07 C0 01 00 00
{264} normal block at 0x000001C005A11DA0, 16 bytes long.
Data: <°-¡ À > B0 2D A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001C005A11300, 16 bytes long.
Data: < -¡ À > 88 2D A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C0059DBB50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001C005A11710, 16 bytes long.
Data: <`-¡ À > 60 2D A1 05 C0 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C005A12D60, 992 bytes long.
Data: < ¡ À P» À > 10 17 A1 05 C0 01 00 00 50 BB 9D 05 C0 01 00 00
{96} normal block at 0x000001C0059DC6F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001C0059D8DD0, 16 bytes long.
Data: < À > 80 07 99 05 C0 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001C005990780, 40 bytes long.
Data: <Ð À ðÆ À > D0 8D 9D 05 C0 01 00 00 F0 C6 9D 05 C0 01 00 00
{73} normal block at 0x000001C0059D85B0, 16 bytes long.
Data: < ê ö > 80 EA 7F 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001C0059D8B50, 16 bytes long.
Data: <@é ö > 40 E9 7F 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C0059D8E20, 16 bytes long.
Data: <øW| ö > F8 57 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C0059D8560, 16 bytes long.
Data: <ØW| ö > D8 57 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C0059D8C90, 16 bytes long.
Data: <P | ö > 50 04 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C0059D8B00, 16 bytes long.
Data: <0 | ö > 30 04 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C0059D87E0, 16 bytes long.
Data: <à | ö > E0 02 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C0059D83D0, 16 bytes long.
Data: < | ö > 10 04 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C0059D8290, 16 bytes long.
Data: <p | ö > 70 04 7C 0C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C0059D8BA0, 16 bytes long.
Data: < Àz ö > 18 C0 7A 0C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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