Task 38625607
| Name | cdk8_A24_A05_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND9854_0 |
| Workunit | 31575789 |
| Created | 23 Apr 2026, 20:41:11 UTC |
| Sent | 23 Apr 2026, 20:41:13 UTC |
| Report deadline | 28 Apr 2026, 20:41:13 UTC |
| Received | 24 Apr 2026, 1:25:21 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642776 |
| Run time | 4 hours 44 min 8 sec |
| CPU time | 4 hours 45 min 31 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,078.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 938.30 MB |
| Peak swap size | 13.35 GB |
| Peak disk usage | 3.23 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:44:43 (25528): wrapper (7.9.26016): starting
22:44:43 (25528): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
22:44:45 (25528): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:44:45 (25528): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
03:23:51 (25528): C:/Windows/system32/cmd.exe exited; CPU time 17131.578125
03:23:51 (25528): app exit status: 0x16
03:23:51 (25528): 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: 229557303 bytes.
Dumping objects ->
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{3835307} normal block at 0x00000252F427D7E0, 48 bytes long.
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{3835296} normal block at 0x00000252F427DA10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835285} normal block at 0x00000252F427E3B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835274} normal block at 0x00000252F1BD4D30, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835243} normal block at 0x00000252F42CA930, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835232} normal block at 0x00000252F42DF190, 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) : {3835229} normal block at 0x00000252F1BC9150, 8 bytes long.
Data: < ÞñR > 00 00 DE F1 52 02 00 00
{3834583} normal block at 0x00000252F42DE8A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x00000252F1BC9330, 8 bytes long.
Data: <°Ÿ¿ñR > B0 9F BF F1 52 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000252F1BC1A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000252F1BCAB20, 80 bytes long.
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{294} normal block at 0x00000252F1BD6EF0, 16 bytes long.
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{293} normal block at 0x00000252F1BD4E80, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000252F1BD6540, 16 bytes long.
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{291} normal block at 0x00000252F1BD2560, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000252F1BD6900, 16 bytes long.
Data: <P ¼ñR > 50 07 BC F1 52 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000252F1BD68B0, 16 bytes long.
Data: <( ¼ñR > 28 07 BC F1 52 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000252F1BD6DB0, 16 bytes long.
Data: < ¼ñR > 00 07 BC F1 52 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000252F1BD6D60, 16 bytes long.
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{285} normal block at 0x00000252F1BD6C70, 16 bytes long.
Data: <° ¼ñR > B0 06 BC F1 52 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000252F1BD7170, 16 bytes long.
Data: < ¼ñR > 88 06 BC F1 52 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000252F1BD1F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000252F1BD6EA0, 16 bytes long.
Data: <` ¼ñR > 60 06 BC F1 52 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000252F1BC0660, 320 bytes long.
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{280} normal block at 0x00000252F1BD6C20, 16 bytes long.
Data: <pt½ñR > 70 74 BD F1 52 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000252F1BD6A40, 16 bytes long.
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{278} normal block at 0x00000252F1BD20E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000252F1BD6E50, 16 bytes long.
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{276} normal block at 0x00000252F1BD2DA0, 32 bytes long.
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{275} normal block at 0x00000252F1BD6400, 16 bytes long.
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{274} normal block at 0x00000252F1BD6D10, 16 bytes long.
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{273} normal block at 0x00000252F1BD6CC0, 16 bytes long.
Data: < s½ñR > 18 73 BD F1 52 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000252F1BD6860, 16 bytes long.
Data: <ðr½ñR > F0 72 BD F1 52 02 00 00 00 00 00 00 00 00 00 00
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{268} normal block at 0x00000252F1BD6F40, 16 bytes long.
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{267} normal block at 0x00000252F1BD4BE0, 40 bytes long.
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{266} normal block at 0x00000252F1BD6A90, 16 bytes long.
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{265} normal block at 0x00000252F1BD6810, 16 bytes long.
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{264} normal block at 0x00000252F1BD2680, 32 bytes long.
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{98} normal block at 0x00000252F1BD2980, 32 bytes long.
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{97} normal block at 0x00000252F1BC9600, 16 bytes long.
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Data: < êV-ö > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000252F1BC9830, 16 bytes long.
Data: <@éV-ö > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000252F1BC9060, 16 bytes long.
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{72} normal block at 0x00000252F1BC9880, 16 bytes long.
Data: <ØWS-ö > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000252F1BC90B0, 16 bytes long.
Data: <P S-ö > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000252F1BC91F0, 16 bytes long.
Data: <0 S-ö > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000252F1BC9010, 16 bytes long.
Data: <à S-ö > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000252F1BC9970, 16 bytes long.
Data: < S-ö > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000252F1BC9740, 16 bytes long.
Data: <p S-ö > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000252F1BC9920, 16 bytes long.
Data: < ÀQ-ö > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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