Task 38623231
| Name | hif2a_A14_A05_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND1371_0 |
| Workunit | 31573876 |
| Created | 21 Apr 2026, 8:28:35 UTC |
| Sent | 21 Apr 2026, 8:28:38 UTC |
| Report deadline | 26 Apr 2026, 8:28:38 UTC |
| Received | 21 Apr 2026, 8:46:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606655 |
| Run time | 16 min |
| CPU time | 14 min 55 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 48,746.79 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 442.14 MB |
| Peak swap size | 11.06 GB |
| Peak disk usage | 2.87 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:29:27 (22660): wrapper (7.9.26016): starting
10:29:27 (22660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
10:29:28 (22660): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:29:28 (22660): 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 'C:\ProgramData\BOINC\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 'C:\ProgramData\BOINC\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
10:44:49 (22660): C:/Windows/system32/cmd.exe exited; CPU time 895.265625
10:44:49 (22660): app exit status: 0x16
10:44:49 (22660): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 15745164 bytes.
Dumping objects ->
{3835228} normal block at 0x0000029EEC6D3F20, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835217} normal block at 0x0000029EEA9949B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x0000029EEA994EF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835195} normal block at 0x0000029EEA994CC0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835184} normal block at 0x0000029EEA994940, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835153} normal block at 0x0000029EEC74B690, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835142} normal block at 0x0000029EEC75E550, 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) : {3835139} normal block at 0x0000029EEA98DC80, 8 bytes long.
Data: < ëž > 00 00 02 EB 9E 02 00 00
{3834542} normal block at 0x0000029EEC75D1F0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000029EEA98D780, 8 bytes long.
Data: <Àêbìž > C0 EA 62 EC 9E 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000029EEA980F40, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000029EEA982620, 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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{297} normal block at 0x0000029EEA995E50, 16 bytes long.
Data: < g êž > A0 67 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029EEA9913D0, 32 bytes long.
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{295} normal block at 0x0000029EEA995EF0, 16 bytes long.
Data: <xg êž > 78 67 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
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Data: <Pg êž > 50 67 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
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Data: <(g êž > 28 67 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000029EEA9953B0, 16 bytes long.
Data: < g êž > 00 67 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029EEA994A90, 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 0x0000029EEA995360, 16 bytes long.
Data: <xü—êž > 78 FC 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029EEA991070, 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 0x0000029EEA995310, 16 bytes long.
Data: <Pü—êž > 50 FC 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029EEA995950, 16 bytes long.
Data: <(ü—êž > 28 FC 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029EEA995770, 16 bytes long.
Data: < ü—êž > 00 FC 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000029EEA995A40, 16 bytes long.
Data: <Øû—êž > D8 FB 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029EEA995900, 16 bytes long.
Data: <°û—êž > B0 FB 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000029EEA9958B0, 16 bytes long.
Data: < û—êž > 88 FB 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029EEA991790, 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 0x0000029EEA995C20, 16 bytes long.
Data: <`û—êž > 60 FB 97 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000029EEA97FB60, 320 bytes long.
Data: < \ êž êž > 20 5C 99 EA 9E 02 00 00 90 17 99 EA 9E 02 00 00
{278} normal block at 0x0000029EEA995540, 16 bytes long.
Data: <àf êž > E0 66 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029EEA995180, 16 bytes long.
Data: <¸f êž > B8 66 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029EEA9918B0, 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 0x0000029EEA995D10, 16 bytes long.
Data: < f êž > 90 66 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029EEA990F50, 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 0x0000029EEA995680, 16 bytes long.
Data: <Øe êž > D8 65 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029EEA9952C0, 16 bytes long.
Data: <°e êž > B0 65 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029EEA995E00, 16 bytes long.
Data: < e êž > 88 65 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029EEA995810, 16 bytes long.
Data: <`e êž > 60 65 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029EEA995590, 16 bytes long.
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{268} normal block at 0x0000029EEA9959F0, 16 bytes long.
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{266} normal block at 0x0000029EEA995BD0, 16 bytes long.
Data: <`O êž > 60 4F 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000029EEA994F60, 40 bytes long.
Data: <Ð[ êž ¶tìž > D0 5B 99 EA 9E 02 00 00 90 B6 74 EC 9E 02 00 00
{264} normal block at 0x0000029EEA995DB0, 16 bytes long.
Data: <ðd êž > F0 64 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000029EEA995EA0, 16 bytes long.
Data: <Èd êž > C8 64 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029EEA990EF0, 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 0x0000029EEA9957C0, 16 bytes long.
Data: < d êž > A0 64 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029EEA9964A0, 992 bytes long.
Data: <ÀW êž ð êž > C0 57 99 EA 9E 02 00 00 F0 0E 99 EA 9E 02 00 00
{96} normal block at 0x0000029EEA990DD0, 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 0x0000029EEA98DDC0, 16 bytes long.
Data: <  êž > A0 08 99 EA 9E 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000029EEA9908A0, 40 bytes long.
Data: <ÀÝ êž Ð êž > C0 DD 98 EA 9E 02 00 00 D0 0D 99 EA 9E 02 00 00
{73} normal block at 0x0000029EEA98D870, 16 bytes long.
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{72} normal block at 0x0000029EEA98DD70, 16 bytes long.
Data: <@éŠË÷ > 40 E9 8A CB F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029EEA98D6E0, 16 bytes long.
Data: <øW‡Ë÷ > F8 57 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029EEA98D960, 16 bytes long.
Data: <ØW‡Ë÷ > D8 57 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029EEA98DD20, 16 bytes long.
Data: <P ‡Ë÷ > 50 04 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029EEA98D550, 16 bytes long.
Data: <0 ‡Ë÷ > 30 04 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000029EEA98D410, 16 bytes long.
Data: <à ‡Ë÷ > E0 02 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000029EEA98D5A0, 16 bytes long.
Data: < ‡Ë÷ > 10 04 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000029EEA98D370, 16 bytes long.
Data: <p ‡Ë÷ > 70 04 87 CB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000029EEA98DC30, 16 bytes long.
Data: < À…Ë÷ > 18 C0 85 CB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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