Task 38611039
| Name | JNK1_A13_A15_r0_5-QUICO_ATM_OpenFF_JNK1-2-6-RND4771_0 |
| Workunit | 31563836 |
| Created | 15 Apr 2026, 15:19:57 UTC |
| Sent | 15 Apr 2026, 15:20:02 UTC |
| Report deadline | 20 Apr 2026, 15:20:02 UTC |
| Received | 17 Apr 2026, 5:20:35 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639329 |
| Run time | 5 hours 8 min 13 sec |
| CPU time | 4 hours 59 min 32 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,537.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 655.80 MB |
| Peak swap size | 9.68 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:13:16 (1996): wrapper (7.9.26016): starting
20:13:16 (1996): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A15_0.pdb
QB_A13_A15_0.xml
QB_A13_A15.inpcrd
QB_A13_A15_input.yaml
QB_A13_A15.pdb
QB_A13_A15.prmtop
QB_A13_A15_sys.xml
run.bat
run.sh
20:13:17 (1996): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:13:17 (1996): 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 'G:\Programme\BOINC\Data\slots\3\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 'G:\Programme\BOINC\Data\slots\3\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835528} normal block at 0x0000028674BDD6A0, 8 bytes long.
Data: < t > 00 00 B8 74 86 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000028674BCD6F0, 1080 bytes long.
Data: < n > A4 6E 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000028674BD0D60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:05:02 (18072): wrapper (7.9.26016): starting
19:05:02 (18072): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "G:\Programme\BOINC\Data\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x000001D345F075D0, 8 bytes long.
Data: < AF > 00 00 41 46 D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001D345F07C90, 1080 bytes long.
Data: << > 3C 1B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
07:09:04 (16084): wrapper (7.9.26016): starting
07:09:04 (16084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "G:\Programme\BOINC\Data\slots\3\tmp" existiert bereits.
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 "G:\Programme\BOINC\Data\slots\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\Programme\BOINC\Data\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\Programme\BOINC\Data\slots\3\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
07:19:06 (16084): C:/Windows/system32/cmd.exe exited; CPU time 594.937500
07:19:06 (16084): app exit status: 0x16
07:19:06 (16084): called boinc_finish(195)
0 bytes in 0 Free Blocks.
476 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: 9221051 bytes.
Dumping objects ->
{1965} normal block at 0x000001B9FAB00720, 64 bytes long.
Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1954} normal block at 0x000001B9FAB14E00, 48 bytes long.
Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1943} normal block at 0x000001B9FAB14A10, 48 bytes long.
Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65
{1932} normal block at 0x000001B9FAB14D20, 48 bytes long.
Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1921} normal block at 0x000001B9FAB14770, 48 bytes long.
Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61
{1890} normal block at 0x000001B9FAAFF230, 64 bytes long.
Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D
{1879} normal block at 0x000001B9FAAFE9B0, 102 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) : {1876} normal block at 0x000001B9FAB15810, 8 bytes long.
Data: < > 00 00 AD FA B9 01 00 00
{1070} normal block at 0x000001B9FAB00670, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000001B9FAB15900, 8 bytes long.
Data: < f > F0 66 B1 FA B9 01 00 00
{297} normal block at 0x000001B9FAB02110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001B9FAB15720, 16 bytes long.
Data: < e > F8 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001B9FAB15680, 16 bytes long.
Data: < e > D0 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B9FAB116E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001B9FAB16170, 16 bytes long.
Data: < e > A8 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B9FAB15F40, 16 bytes long.
Data: < e > 80 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B9FAB15360, 16 bytes long.
Data: <Xe > 58 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B9FAB15D10, 16 bytes long.
Data: <0e > 30 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B9FAB148C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001B9FAB15AE0, 16 bytes long.
Data: < > A8 ED AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B9FAB11680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001B9FAB155E0, 16 bytes long.
Data: < > 80 ED AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B9FAB15EA0, 16 bytes long.
Data: <X > 58 ED AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B9FAB15540, 16 bytes long.
Data: <0 > 30 ED AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B9FAB15B30, 16 bytes long.
Data: < > 08 ED AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B9FAB15CC0, 16 bytes long.
Data: < > E0 EC AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B9FAB159A0, 16 bytes long.
Data: < > B8 EC AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B9FAB10F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001B9FAB16030, 16 bytes long.
Data: < > 90 EC AF FA B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B9FAAFEC90, 320 bytes long.
Data: <0` > 30 60 B1 FA B9 01 00 00 00 0F B1 FA B9 01 00 00
{276} normal block at 0x000001B9FAB15C70, 16 bytes long.
Data: < e > 10 65 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B9FAB154F0, 16 bytes long.
Data: < d > E8 64 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B9FAB10BA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001B9FAB15FE0, 16 bytes long.
Data: < d > C0 64 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B9FAB10900, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001B9FAB15B80, 16 bytes long.
Data: < d > 08 64 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B9FAB16210, 16 bytes long.
Data: < c > E0 63 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B9FAB157C0, 16 bytes long.
Data: < c > B8 63 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B9FAB156D0, 16 bytes long.
Data: < c > 90 63 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B9FAB15E50, 16 bytes long.
Data: <hc > 68 63 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B9FAB160D0, 16 bytes long.
Data: <@c > 40 63 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B9FAB15950, 16 bytes long.
Data: < J > F0 4A B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B9FAB14AF0, 40 bytes long.
Data: <PY 0 > 50 59 B1 FA B9 01 00 00 30 F2 AF FA B9 01 00 00
{262} normal block at 0x000001B9FAB15F90, 16 bytes long.
Data: < c > 20 63 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B9FAB16120, 16 bytes long.
Data: < b > F8 62 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B9FAB10B40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001B9FAB15630, 16 bytes long.
Data: < b > D0 62 B1 FA B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B9FAB162D0, 992 bytes long.
Data: <0V @ > 30 56 B1 FA B9 01 00 00 40 0B B1 FA B9 01 00 00
{94} normal block at 0x000001B9FAB10A80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001B9FAB0CF50, 16 bytes long.
Data: < > B0 02 B0 FA B9 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001B9FAB002B0, 40 bytes long.
Data: <P > 50 CF B0 FA B9 01 00 00 80 0A B1 FA B9 01 00 00
{71} normal block at 0x000001B9FAB0DCC0, 16 bytes long.
Data: < s > 80 EA 99 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B9FAB0D680, 16 bytes long.
Data: <@ s > 40 E9 99 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B9FAB0D5E0, 16 bytes long.
Data: < W s > F8 57 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B9FAB0D040, 16 bytes long.
Data: < W s > D8 57 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B9FAB0D7C0, 16 bytes long.
Data: <P s > 50 04 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B9FAB0D590, 16 bytes long.
Data: <0 s > 30 04 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B9FAB0D4F0, 16 bytes long.
Data: < s > E0 02 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B9FAB0DA90, 16 bytes long.
Data: < s > 10 04 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B9FAB0D9A0, 16 bytes long.
Data: <p s > 70 04 96 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B9FAB0DE00, 16 bytes long.
Data: < s > 18 C0 94 73 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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