Task 38614107
| Name | TYK2_A06_A01_r0_4-QUICO_ATM_OpenFF_TYK2-4-6-RND4636_1 |
| Workunit | 31566441 |
| Created | 17 Apr 2026, 8:38:51 UTC |
| Sent | 17 Apr 2026, 8:38:55 UTC |
| Report deadline | 22 Apr 2026, 8:38:55 UTC |
| Received | 17 Apr 2026, 9:25:34 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643186 |
| Run time | 21 min 17 sec |
| CPU time | 19 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,123.68 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 634.30 MB |
| Peak swap size | 11.27 GB |
| Peak disk usage | 3.01 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:03:26 (32484): wrapper (7.9.26016): starting
05:03:26 (32484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
05:03:27 (32484): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:03:27 (32484): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
05:23:49 (32484): C:/Windows/system32/cmd.exe exited; CPU time 1145.765625
05:23:49 (32484): app exit status: 0x16
05:23:49 (32484): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 20823391 bytes.
Dumping objects ->
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{3835461} normal block at 0x0000029028A5BEE0, 48 bytes long.
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{3835450} normal block at 0x0000029028A5C7A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835439} normal block at 0x0000029028A5C5E0, 48 bytes long.
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{3835408} normal block at 0x00000290289C2380, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835395} normal block at 0x0000029026B9F110, 8 bytes long.
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{3833959} normal block at 0x0000029026B9F2A0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000029026B95060, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{287} normal block at 0x0000029026BAA780, 16 bytes long.
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{286} normal block at 0x0000029026BA5B60, 32 bytes long.
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{283} normal block at 0x0000029026BAA5F0, 16 bytes long.
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{282} normal block at 0x0000029026BAA690, 16 bytes long.
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{280} normal block at 0x0000029026BAA000, 16 bytes long.
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{279} normal block at 0x0000029026BAA820, 16 bytes long.
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{278} normal block at 0x0000029026BA5B00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000029026BAA5A0, 16 bytes long.
Data: < ¹& > 10 20 B9 26 90 02 00 00 00 00 00 00 00 00 00 00
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Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000029026BAA1E0, 16 bytes long.
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{270} normal block at 0x0000029026BA9BA0, 16 bytes long.
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{263} normal block at 0x0000029026BA9F60, 16 bytes long.
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{93} normal block at 0x0000029026BA5A40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
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{70} normal block at 0x0000029026B9ED00, 16 bytes long.
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{69} normal block at 0x0000029026B9F610, 16 bytes long.
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{66} normal block at 0x0000029026B9F570, 16 bytes long.
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{65} normal block at 0x0000029026B9EE90, 16 bytes long.
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{64} normal block at 0x0000029026B9F6B0, 16 bytes long.
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{63} normal block at 0x0000029026B9F520, 16 bytes long.
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{62} normal block at 0x0000029026B9EBC0, 16 bytes long.
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{61} normal block at 0x0000029026B9F750, 16 bytes long.
Data: < Àá‡ö > 18 C0 E1 87 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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