Task 38596090
| Name | TYK2_A10_A05_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND2188_0 |
| Workunit | 31552182 |
| Created | 24 Mar 2026, 11:02:27 UTC |
| Sent | 24 Mar 2026, 11:02:38 UTC |
| Report deadline | 29 Mar 2026, 11:02:38 UTC |
| Received | 24 Mar 2026, 11:07:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642962 |
| Run time | 3 min 3 sec |
| CPU time | 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,506.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 566.60 MB |
| Peak swap size | 11.03 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:04:45 (13788): wrapper (7.9.26016): starting
12:04:45 (13788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A05_0.pdb
QB_A10_A05_0.xml
QB_A10_A05.inpcrd
QB_A10_A05_input.yaml
QB_A10_A05.pdb
QB_A10_A05.prmtop
QB_A10_A05_sys.xml
run.bat
run.sh
12:04:46 (13788): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:04:46 (13788): 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
12:05:50 (13788): C:/Windows/system32/cmd.exe exited; CPU time 43.968750
12:05:50 (13788): app exit status: 0x16
12:05:50 (13788): 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: 1069439 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835185} normal block at 0x0000027002E65420, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835174} normal block at 0x0000027002E650A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x0000027002E652D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835132} normal block at 0x0000027004C18C00, 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) : {3835119} normal block at 0x0000027002E5DF80, 8 bytes long.
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Data: <àåó p > E0 E5 F3 02 70 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000027002E51880, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{293} normal block at 0x0000027002E65180, 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 0x0000027002E660C0, 16 bytes long.
Data: <è,å p > E8 2C E5 02 70 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027002E5F870, 32 bytes long.
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{290} normal block at 0x0000027002E66BB0, 16 bytes long.
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{287} normal block at 0x0000027002E66570, 16 bytes long.
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{286} normal block at 0x0000027002E66430, 16 bytes long.
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{285} normal block at 0x0000027002E65D00, 16 bytes long.
Data: < ,å p > 20 2C E5 02 70 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000027002E66110, 16 bytes long.
Data: <ø+å p > F8 2B E5 02 70 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027002E60410, 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 0x0000027002E65CB0, 16 bytes long.
Data: <Ð+å p > D0 2B E5 02 70 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027002E52BD0, 320 bytes long.
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Data: <°næ p > B0 6E E6 02 70 02 00 00 00 00 00 00 00 00 00 00
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{277} normal block at 0x0000027002E667A0, 16 bytes long.
Data: <`næ p > 60 6E E6 02 70 02 00 00 00 00 00 00 00 00 00 00
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{275} normal block at 0x0000027002E66340, 16 bytes long.
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{270} normal block at 0x0000027002E65FD0, 16 bytes long.
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{268} normal block at 0x0000027002E66660, 16 bytes long.
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{264} normal block at 0x0000027002E5F930, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
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{98} normal block at 0x0000027002E5FF30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000027002E5E0C0, 16 bytes long.
Data: <Ðñä p > D0 F1 E4 02 70 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000027002E4F1D0, 40 bytes long.
Data: <Ààå p 0ÿå p > C0 E0 E5 02 70 02 00 00 30 FF E5 02 70 02 00 00
{75} normal block at 0x0000027002E5D850, 16 bytes long.
Data: < ês1÷ > 80 EA 73 31 F7 7F 00 00 00 00 00 00 00 00 00 00
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Data: <@és1÷ > 40 E9 73 31 F7 7F 00 00 00 00 00 00 00 00 00 00
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Data: <ØWp1÷ > D8 57 70 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000027002E5DBC0, 16 bytes long.
Data: <P p1÷ > 50 04 70 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000027002E5DB70, 16 bytes long.
Data: <0 p1÷ > 30 04 70 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027002E5DF30, 16 bytes long.
Data: <à p1÷ > E0 02 70 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027002E5D7B0, 16 bytes long.
Data: < p1÷ > 10 04 70 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027002E5DEE0, 16 bytes long.
Data: <p p1÷ > 70 04 70 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027002E5D620, 16 bytes long.
Data: < Àn1÷ > 18 C0 6E 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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