Task 38643031
| Name | shp2_A12_A02_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0258_0 |
| Workunit | 31589652 |
| Created | 7 May 2026, 10:38:29 UTC |
| Sent | 7 May 2026, 10:38:31 UTC |
| Report deadline | 12 May 2026, 10:38:31 UTC |
| Received | 7 May 2026, 12:26:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 541192 |
| Run time | 47 min 55 sec |
| CPU time | 47 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 52,233.54 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 960.77 MB |
| Peak swap size | 13.64 GB |
| Peak disk usage | 2.82 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>
13:37:23 (42536): wrapper (7.9.26016): starting
13:37:23 (42536): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
13:37:26 (42536): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:37:26 (42536): 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 'J:\BOINC\data\slots\10\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 'J:\BOINC\data\slots\10\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 "J:\BOINC\data\slots\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "J:\BOINC\data\slots\10\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
14:24:07 (42536): C:/Windows/system32/cmd.exe exited; CPU time 2874.046875
14:24:07 (42536): app exit status: 0x16
14:24:07 (42536): called boinc_finish(195)
0 bytes in 0 Free Blocks.
346 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: 57767246 bytes.
Dumping objects ->
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{3835573} normal block at 0x000001B277636F00, 32 bytes long.
Data: <HOME=J:\BOINC\da> 48 4F 4D 45 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835562} normal block at 0x000001B277637080, 32 bytes long.
Data: <TMP=J:\BOINC\dat> 54 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61 74
{3835551} normal block at 0x000001B277635D00, 32 bytes long.
Data: <TEMP=J:\BOINC\da> 54 45 4D 50 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835540} normal block at 0x000001B2776362A0, 32 bytes long.
Data: <TMPDIR=J:\BOINC\> 54 4D 50 44 49 52 3D 4A 3A 5C 42 4F 49 4E 43 5C
{3835509} normal block at 0x000001B2757F5F50, 48 bytes long.
Data: <PATH=J:\BOINC\da> 50 41 54 48 3D 4A 3A 5C 42 4F 49 4E 43 5C 64 61
{3835498} normal block at 0x000001B2775FDA30, 85 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) : {3835495} normal block at 0x000001B2757EA690, 8 bytes long.
Data: < Ðu² > 00 00 D0 75 B2 01 00 00
{3834715} normal block at 0x000001B2775FF1F0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833989} normal block at 0x000001B2757EA1E0, 8 bytes long.
Data: <pá}u² > 70 E1 7D 75 B2 01 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001B2757E1420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001B2757E3190, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{307} normal block at 0x000001B2757F7330, 16 bytes long.
Data: <È{ u² > C8 7B 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001B2757F7830, 16 bytes long.
Data: < { u² > A0 7B 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
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Data: <x{ u² > 78 7B 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001B2757F6CA0, 16 bytes long.
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{302} normal block at 0x000001B2757F74C0, 16 bytes long.
Data: < ~u² > 88 08 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001B2757F0750, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x000001B2757F71F0, 16 bytes long.
Data: <` ~u² > 60 08 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001B2757F6BB0, 16 bytes long.
Data: <8 ~u² > 38 08 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B2757F6A70, 16 bytes long.
Data: < ~u² > 10 08 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B2757F7650, 16 bytes long.
Data: <è ~u² > E8 07 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B2757F6C50, 16 bytes long.
Data: <À ~u² > C0 07 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B2757F6AC0, 16 bytes long.
Data: < ~u² > 98 07 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B2757F0E10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x000001B2757F7060, 16 bytes long.
Data: <p ~u² > 70 07 7E 75 B2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B2757E0770, 320 bytes long.
Data: <`p u² u² > 60 70 7F 75 B2 01 00 00 10 0E 7F 75 B2 01 00 00
{290} normal block at 0x000001B2757F71A0, 16 bytes long.
Data: <0{ u² > 30 7B 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B2757F7010, 16 bytes long.
Data: < { u² > 08 7B 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B2757F0C90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x000001B2757F6E80, 16 bytes long.
Data: <àz u² > E0 7A 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B2757F08D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x000001B2757F76A0, 16 bytes long.
Data: <(z u² > 28 7A 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B2757F6E30, 16 bytes long.
Data: < z u² > 00 7A 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B2757F6D40, 16 bytes long.
Data: <Øy u² > D8 79 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B2757F7790, 16 bytes long.
Data: <°y u² > B0 79 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B2757F6C00, 16 bytes long.
Data: < y u² > 88 79 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B2757F6DE0, 16 bytes long.
Data: <`y u² > 60 79 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B2757F77E0, 16 bytes long.
Data: < ] u² > 90 5D 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B2757F5D90, 40 bytes long.
Data: <àw u² P_ u² > E0 77 7F 75 B2 01 00 00 50 5F 7F 75 B2 01 00 00
{276} normal block at 0x000001B2757F6A20, 16 bytes long.
Data: <@y u² > 40 79 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B2757F6FC0, 16 bytes long.
Data: < y u² > 18 79 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B2757F09F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x000001B2757F6B60, 16 bytes long.
Data: <ðx u² > F0 78 7F 75 B2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B2757F78F0, 992 bytes long.
Data: <`k u² ð u² > 60 6B 7F 75 B2 01 00 00 F0 09 7F 75 B2 01 00 00
{108} normal block at 0x000001B2757F04B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x000001B2757EA140, 16 bytes long.
Data: <@Ý}u² > 40 DD 7D 75 B2 01 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001B2757DDD40, 40 bytes long.
Data: <@¡~u² ° u² > 40 A1 7E 75 B2 01 00 00 B0 04 7F 75 B2 01 00 00
{85} normal block at 0x000001B2757E9CE0, 16 bytes long.
Data: < ê)èö > 80 EA 29 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001B2757EA280, 16 bytes long.
Data: <@é)èö > 40 E9 29 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001B2757EA050, 16 bytes long.
Data: <øW&èö > F8 57 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001B2757E9E20, 16 bytes long.
Data: <ØW&èö > D8 57 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001B2757EAB90, 16 bytes long.
Data: <P &èö > 50 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001B2757E9C90, 16 bytes long.
Data: <0 &èö > 30 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001B2757EA230, 16 bytes long.
Data: <à &èö > E0 02 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001B2757EA000, 16 bytes long.
Data: < &èö > 10 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001B2757EAA00, 16 bytes long.
Data: <p &èö > 70 04 26 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001B2757EA910, 16 bytes long.
Data: < À$èö > 18 C0 24 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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