Task 38643355
| Name | shp2_A11_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7557_2 |
| Workunit | 31589648 |
| Created | 7 May 2026, 12:48:51 UTC |
| Sent | 7 May 2026, 12:49:02 UTC |
| Report deadline | 12 May 2026, 12:49:02 UTC |
| Received | 7 May 2026, 13:37:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618779 |
| Run time | 31 min 4 sec |
| CPU time | 31 min 4 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 21,760.39 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 837.57 MB |
| Peak swap size | 5.52 GB |
| Peak disk usage | 2.81 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>
15:02:09 (26908): wrapper (7.9.26016): starting
15:02:09 (26908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
15:02:10 (26908): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:02:10 (26908): 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\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 'E:\Programme\BOINC\Data\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 "E:\Programme\BOINC\Data\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\Programme\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\Programme\BOINC\Data\slots\0\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\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\Programme\BOINC\Data\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programme\BOINC\Data\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\Programme\BOINC\Data\slots\0\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\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
15:36:41 (26908): C:/Windows/system32/cmd.exe exited; CPU time 1864.828125
15:36:41 (26908): app exit status: 0x16
15:36:41 (26908): 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: 40663821 bytes.
Dumping objects ->
{3835529} normal block at 0x000001B8CD23A790, 64 bytes long.
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{3835518} normal block at 0x000001B8CB635CD0, 48 bytes long.
Data: <HOME=E:\Programm> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{3835507} normal block at 0x000001B8CB6362F0, 48 bytes long.
Data: <TMP=E:\Programme> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 65
{3835496} normal block at 0x000001B8CB636210, 48 bytes long.
Data: <TEMP=E:\Programm> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{3835485} normal block at 0x000001B8CB6360C0, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835454} normal block at 0x000001B8CD23AB90, 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) : {3835441} normal block at 0x000001B8CB62E320, 8 bytes long.
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{3833965} normal block at 0x000001B8CB62E370, 8 bytes long.
Data: < U)͸ > 10 55 29 CD B8 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001B8CB631E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001B8CB627620, 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 0x000001B8CB637510, 16 bytes long.
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{297} normal block at 0x000001B8CB636ED0, 16 bytes long.
Data: <°{c˸ > B0 7B 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B8CB630290, 32 bytes long.
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Data: < {c˸ > 10 7B 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B8CB636360, 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 0x000001B8CB6366B0, 16 bytes long.
Data: <8ec˸ > 38 65 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B8CB630230, 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 0x000001B8CB637010, 16 bytes long.
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{286} normal block at 0x000001B8CB636F20, 16 bytes long.
Data: <èdc˸ > E8 64 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B8CB636E80, 16 bytes long.
Data: <Àdc˸ > C0 64 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B8CB6374C0, 16 bytes long.
Data: < dc˸ > 98 64 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B8CB636AC0, 16 bytes long.
Data: <pdc˸ > 70 64 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B8CB636750, 16 bytes long.
Data: <Hdc˸ > 48 64 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B8CB6300B0, 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 0x000001B8CB636700, 16 bytes long.
Data: < dc˸ > 20 64 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B8CB636420, 320 bytes long.
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{278} normal block at 0x000001B8CB6371F0, 16 bytes long.
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{277} normal block at 0x000001B8CB6368E0, 16 bytes long.
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{276} normal block at 0x000001B8CB6301D0, 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 0x000001B8CB636D90, 16 bytes long.
Data: < zc˸ > A0 7A 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B8CB630710, 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 0x000001B8CB637380, 16 bytes long.
Data: <èyc˸ > E8 79 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B8CB636840, 16 bytes long.
Data: <Àyc˸ > C0 79 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B8CB637470, 16 bytes long.
Data: < yc˸ > 98 79 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B8CB636890, 16 bytes long.
Data: <pyc˸ > 70 79 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B8CB6372E0, 16 bytes long.
Data: <Hyc˸ > 48 79 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B8CB637060, 16 bytes long.
Data: < yc˸ > 20 79 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B8CB636E30, 16 bytes long.
Data: < bc˸ > 80 62 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B8CB636280, 40 bytes long.
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{264} normal block at 0x000001B8CB636B60, 16 bytes long.
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{263} normal block at 0x000001B8CB636DE0, 16 bytes long.
Data: <Øxc˸ > D8 78 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B8CB630110, 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 0x000001B8CB637420, 16 bytes long.
Data: <°xc˸ > B0 78 63 CB B8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B8CB6378B0, 992 bytes long.
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{96} normal block at 0x000001B8CB6309B0, 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 0x000001B8CB62E8C0, 16 bytes long.
Data: < Âa˸ > A0 C2 61 CB B8 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B8CB61C2A0, 40 bytes long.
Data: <Àèb˸ ° c˸ > C0 E8 62 CB B8 01 00 00 B0 09 63 CB B8 01 00 00
{73} normal block at 0x000001B8CB62E7D0, 16 bytes long.
Data: < ê3 ö > 80 EA 33 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B8CB62E280, 16 bytes long.
Data: <@é3 ö > 40 E9 33 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B8CB62EA00, 16 bytes long.
Data: <øW0 ö > F8 57 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B8CB62E050, 16 bytes long.
Data: <ØW0 ö > D8 57 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B8CB62E0F0, 16 bytes long.
Data: <P 0 ö > 50 04 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B8CB62EAF0, 16 bytes long.
Data: <0 0 ö > 30 04 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B8CB62EC30, 16 bytes long.
Data: <à 0 ö > E0 02 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B8CB62DF60, 16 bytes long.
Data: < 0 ö > 10 04 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B8CB62E4B0, 16 bytes long.
Data: <p 0 ö > 70 04 30 10 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B8CB62ED70, 16 bytes long.
Data: < À. ö > 18 C0 2E 10 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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