Task 38643544
| Name | shp2_A22_A05_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND2978_8 |
| Workunit | 31589742 |
| Created | 7 May 2026, 15:29:54 UTC |
| Sent | 7 May 2026, 15:30:05 UTC |
| Report deadline | 12 May 2026, 15:30:05 UTC |
| Received | 8 May 2026, 13:24:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 625304 |
| Run time | 1 hours 34 min 45 sec |
| CPU time | 1 hours 34 min 45 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,080.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 859.64 MB |
| Peak swap size | 7.23 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:51:23 (21788): wrapper (7.9.26016): starting
13:51:23 (21788): 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
13:51:25 (21788): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:51:25 (21788): 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 'E:\Programme\Boinc\Data\slots\2\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 'E:\Programme\Boinc\Data\slots\2\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 "E:\Programme\Boinc\Data\slots\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programme\Boinc\Data\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programme\Boinc\Data\slots\2\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
15:22:28 (21788): C:/Windows/system32/cmd.exe exited; CPU time 5685.078125
15:22:28 (21788): app exit status: 0x16
15:22:28 (21788): called boinc_finish(195)
0 bytes in 0 Free Blocks.
272 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: 92005501 bytes.
Dumping objects ->
{3835202} normal block at 0x000001B5B584D100, 64 bytes long.
Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{3835191} normal block at 0x000001B5B57A13A0, 48 bytes long.
Data: <HOME=E:\Programm> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{3835180} normal block at 0x000001B5B57A0B50, 48 bytes long.
Data: <TMP=E:\Programme> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 65
{3835169} normal block at 0x000001B5B57A1560, 48 bytes long.
Data: <TEMP=E:\Programm> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{3835158} normal block at 0x000001B5B57A0CA0, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835127} normal block at 0x000001B5B584CB00, 64 bytes long.
Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
..\api\boinc_api.cpp(309) : {3835114} normal block at 0x000001B5B3C188B0, 8 bytes long.
Data: < eµµ > 00 00 65 B5 B5 01 00 00
{3833955} normal block at 0x000001B5B3C18360, 8 bytes long.
Data: <ðD}µµ > F0 44 7D B5 B5 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B5B3C228E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B5B3C05B50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001B5B3C23D80, 16 bytes long.
Data: < K³µ > 88 4B C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B5B3C24140, 16 bytes long.
Data: <`K³µ > 60 4B C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B5B3C1E840, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001B5B3C23CE0, 16 bytes long.
Data: <8K³µ > 38 4B C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B5B3C243C0, 16 bytes long.
Data: < K³µ > 10 4B C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5B3C23C90, 16 bytes long.
Data: <èJ³µ > E8 4A C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B5B3C23B50, 16 bytes long.
Data: <ÀJ³µ > C0 4A C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5B3C1CB80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001B5B3C240A0, 16 bytes long.
Data: <èZÀ³µ > E8 5A C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B5B3C1E240, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001B5B3C23880, 16 bytes long.
Data: <ÀZÀ³µ > C0 5A C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B5B3C23740, 16 bytes long.
Data: < ZÀ³µ > 98 5A C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B5B3C24370, 16 bytes long.
Data: <pZÀ³µ > 70 5A C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B5B3C236F0, 16 bytes long.
Data: <HZÀ³µ > 48 5A C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5B3C24000, 16 bytes long.
Data: < ZÀ³µ > 20 5A C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B5B3C242D0, 16 bytes long.
Data: <øYÀ³µ > F8 59 C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5B3C1E720, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001B5B3C24050, 16 bytes long.
Data: <ÐYÀ³µ > D0 59 C0 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B5B3C059D0, 320 bytes long.
Data: <P@³µ çÁ³µ > 50 40 C2 B3 B5 01 00 00 20 E7 C1 B3 B5 01 00 00
{273} normal block at 0x000001B5B3C245F0, 16 bytes long.
Data: < J³µ > A0 4A C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B5B3C24550, 16 bytes long.
Data: <xJ³µ > 78 4A C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5B3C1E780, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001B5B3C24280, 16 bytes long.
Data: <PJ³µ > 50 4A C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B5B3C1E360, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001B5B3C23C40, 16 bytes long.
Data: < I³µ > 98 49 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B5B3C23A60, 16 bytes long.
Data: <pI³µ > 70 49 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B5B3C23A10, 16 bytes long.
Data: <HI³µ > 48 49 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B5B3C23BA0, 16 bytes long.
Data: < I³µ > 20 49 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5B3C239C0, 16 bytes long.
Data: <øH³µ > F8 48 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B5B3C23FB0, 16 bytes long.
Data: <ÐH³µ > D0 48 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B5B3C23B00, 16 bytes long.
Data: < ËÁ³µ > 10 CB C1 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B5B3C1CB10, 40 bytes long.
Data: < ;³µ Ë„µµ > 00 3B C2 B3 B5 01 00 00 00 CB 84 B5 B5 01 00 00
{259} normal block at 0x000001B5B3C244B0, 16 bytes long.
Data: <°H³µ > B0 48 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B5B3C23F10, 16 bytes long.
Data: < H³µ > 88 48 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B5B3C1E2A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001B5B3C23BF0, 16 bytes long.
Data: <`H³µ > 60 48 C2 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B5B3C24860, 992 bytes long.
Data: <ð;³µ  âÁ³µ > F0 3B C2 B3 B5 01 00 00 A0 E2 C1 B3 B5 01 00 00
{91} normal block at 0x000001B5B3C1E1E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001B5B3C18310, 16 bytes long.
Data: < ÊÁ³µ > A0 CA C1 B3 B5 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001B5B3C1CAA0, 40 bytes long.
Data: < ƒÁ³µ àáÁ³µ > 10 83 C1 B3 B5 01 00 00 E0 E1 C1 B3 B5 01 00 00
{68} normal block at 0x000001B5B3C180E0, 16 bytes long.
Data: < ê3 ö > 80 EA 33 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B5B3C18090, 16 bytes long.
Data: <@é3 ö > 40 E9 33 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B5B3C17FA0, 16 bytes long.
Data: <øW0 ö > F8 57 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B5B3C17EB0, 16 bytes long.
Data: <ØW0 ö > D8 57 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5B3C18270, 16 bytes long.
Data: <P 0 ö > 50 04 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5B3C18A40, 16 bytes long.
Data: <0 0 ö > 30 04 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B5B3C17E60, 16 bytes long.
Data: <à 0 ö > E0 02 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B5B3C181D0, 16 bytes long.
Data: < 0 ö > 10 04 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B5B3C17D20, 16 bytes long.
Data: <p 0 ö > 70 04 30 99 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B5B3C17CD0, 16 bytes long.
Data: < À. ö > 18 C0 2E 99 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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