Task 38637641
| Name | tnks2_A26_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4801_4 |
| Workunit | 31585345 |
| Created | 29 Apr 2026, 18:48:46 UTC |
| Sent | 29 Apr 2026, 18:48:59 UTC |
| Report deadline | 4 May 2026, 18:48:59 UTC |
| Received | 30 Apr 2026, 11:47:12 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 163955 |
| Run time | 53 sec |
| CPU time | 15 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,720.45 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 452.05 MB |
| Peak swap size | 7.92 GB |
| Peak disk usage | 1.52 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>
13:45:36 (45740): wrapper (7.9.26016): starting
13:45:36 (45740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
13:45:37 (45740): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:45:37 (45740): 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:\PROGRAM1\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 'G:\PROGRAM1\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 "G:\PROGRAM1\BOINC\DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\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 "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\BOINC\DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "G:\PROGRAM1\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
13:45:59 (45740): C:/Windows/system32/cmd.exe exited; CPU time 15.359375
13:45:59 (45740): app exit status: 0x16
13:45:59 (45740): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 602975 bytes.
Dumping objects ->
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Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835269} normal block at 0x0000020CAFB5EB30, 48 bytes long.
Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835258} normal block at 0x0000020CADE76CE0, 48 bytes long.
Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C
{3835247} normal block at 0x0000020CADE77220, 48 bytes long.
Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835236} normal block at 0x0000020CADE76F10, 48 bytes long.
Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41
{3835205} normal block at 0x0000020CAFBAD390, 64 bytes long.
Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31
{3835194} normal block at 0x0000020CAFBC02D0, 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) : {3835191} normal block at 0x0000020CADE6F700, 8 bytes long.
Data: < à­ > 00 00 E0 AD 0C 02 00 00
{3834568} normal block at 0x0000020CAFBBFCA0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x0000020CADE6ECB0, 8 bytes long.
Data: < ꫯ > 80 EA AB AF 0C 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000020CADE62DB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000020CADE63840, 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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{295} normal block at 0x0000020CADE71C20, 32 bytes long.
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{294} normal block at 0x0000020CADE779B0, 16 bytes long.
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{293} normal block at 0x0000020CADE777D0, 16 bytes long.
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{292} normal block at 0x0000020CADE77910, 16 bytes long.
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{291} normal block at 0x0000020CADE776E0, 16 bytes long.
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{290} normal block at 0x0000020CADE76FF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000020CADE778C0, 16 bytes long.
Data: < æ­ > 98 0D E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000020CADE713E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000020CADE78090, 16 bytes long.
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{285} normal block at 0x0000020CADE77690, 16 bytes long.
Data: <H æ­ > 48 0D E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020CADE775F0, 16 bytes long.
Data: < æ­ > 20 0D E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000020CADE77E10, 16 bytes long.
Data: <ø æ­ > F8 0C E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020CADE77410, 16 bytes long.
Data: <Ð æ­ > D0 0C E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020CADE77BE0, 16 bytes long.
Data: <¨ æ­ > A8 0C E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020CADE71260, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000020CADE77DC0, 16 bytes long.
Data: < æ­ > 80 0C E6 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020CADE60C80, 320 bytes long.
Data: <À}ç­ ` ç­ > C0 7D E7 AD 0C 02 00 00 60 12 E7 AD 0C 02 00 00
{277} normal block at 0x0000020CADE77870, 16 bytes long.
Data: <0&ç­ > 30 26 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020CADE77EB0, 16 bytes long.
Data: < &ç­ > 08 26 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020CADE712C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000020CADE77780, 16 bytes long.
Data: <à%ç­ > E0 25 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020CADE71080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000020CADE77820, 16 bytes long.
Data: <(%ç­ > 28 25 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000020CADE77CD0, 16 bytes long.
Data: < %ç­ > 00 25 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020CADE78040, 16 bytes long.
Data: <Ø$ç­ > D8 24 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000020CADE77AA0, 16 bytes long.
Data: <°$ç­ > B0 24 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000020CADE77D70, 16 bytes long.
Data: < $ç­ > 88 24 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000020CADE77A50, 16 bytes long.
Data: <`$ç­ > 60 24 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000020CADE77FF0, 16 bytes long.
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{264} normal block at 0x0000020CADE76DC0, 40 bytes long.
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{263} normal block at 0x0000020CADE77640, 16 bytes long.
Data: <@$ç­ > 40 24 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000020CADE77FA0, 16 bytes long.
Data: < $ç­ > 18 24 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000020CADE71320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000020CADE775A0, 16 bytes long.
Data: <ð#ç­ > F0 23 E7 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000020CADE723F0, 992 bytes long.
Data: < uç­ ç­ > A0 75 E7 AD 0C 02 00 00 20 13 E7 AD 0C 02 00 00
{95} normal block at 0x0000020CADE70F00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000020CADE6F3E0, 16 bytes long.
Data: <°Ãå­ > B0 C3 E5 AD 0C 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000020CADE5C3B0, 40 bytes long.
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{72} normal block at 0x0000020CADE6F610, 16 bytes long.
Data: < êÀµö > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000020CADE6EC60, 16 bytes long.
Data: <@éÀµö > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000020CADE6FAC0, 16 bytes long.
Data: <øW½µö > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000020CADE6ED00, 16 bytes long.
Data: <ØW½µö > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000020CADE6EDF0, 16 bytes long.
Data: <P ½µö > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000020CADE6FB60, 16 bytes long.
Data: <0 ½µö > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000020CADE6F750, 16 bytes long.
Data: <à ½µö > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000020CADE6F340, 16 bytes long.
Data: < ½µö > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000020CADE6F980, 16 bytes long.
Data: <p ½µö > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000020CADE6F6B0, 16 bytes long.
Data: < À»µö > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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