Task 38596142
| Name | TYK2_A08_A14_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND8480_1 |
| Workunit | 31552168 |
| Created | 24 Mar 2026, 11:06:43 UTC |
| Sent | 24 Mar 2026, 11:06:48 UTC |
| Report deadline | 29 Mar 2026, 11:06:48 UTC |
| Received | 24 Mar 2026, 11:09:02 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647298 |
| Run time | 59 sec |
| CPU time | 14 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,195.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 589.54 MB |
| Peak swap size | 6.70 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:07:25 (83264): wrapper (7.9.26016): starting
07:07:25 (83264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
07:07:26 (83264): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:07:26 (83264): 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
07:07:51 (83264): C:/Windows/system32/cmd.exe exited; CPU time 14.484375
07:07:51 (83264): app exit status: 0x16
07:07:51 (83264): 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: 819483 bytes.
Dumping objects ->
{3835694} normal block at 0x000001DCB2991410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835683} normal block at 0x000001DCB29907D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835672} normal block at 0x000001DCB2990D10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835661} normal block at 0x000001DCB29915D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835650} normal block at 0x000001DCB2991250, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835619} normal block at 0x000001DCB2B0C410, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835608} normal block at 0x000001DCB2B22D20, 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) : {3835605} normal block at 0x000001DCB0E9DFF0, 8 bytes long.
Data: < ã°Ü > 00 00 E3 B0 DC 01 00 00
{3834762} normal block at 0x000001DCB2B22590, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x000001DCB0E9E4A0, 8 bytes long.
Data: < }¶²Ü > A0 7D B6 B2 DC 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001DCB0E95270, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001DCB0E95FA0, 80 bytes long.
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Data: < £ê°Ü > 20 A3 EA B0 DC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001DCB0EA91A0, 16 bytes long.
Data: <ø¢ê°Ü > F8 A2 EA B0 DC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001DCB0EA9740, 16 bytes long.
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{294} normal block at 0x000001DCB0EA33E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001DCB0EA92E0, 16 bytes long.
Data: <(ìè°Ü > 28 EC E8 B0 DC 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001DCB0EA58F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001DCB0EA9600, 16 bytes long.
Data: < ìè°Ü > 00 EC E8 B0 DC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001DCB0EAA000, 16 bytes long.
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{288} normal block at 0x000001DCB0EA9D30, 16 bytes long.
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{287} normal block at 0x000001DCB0EA95B0, 16 bytes long.
Data: < ëè°Ü > 88 EB E8 B0 DC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001DCB0EA96A0, 16 bytes long.
Data: <`ëè°Ü > 60 EB E8 B0 DC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001DCB0EA9A10, 16 bytes long.
Data: <8ëè°Ü > 38 EB E8 B0 DC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001DCB0EA5830, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001DCB0EA98D0, 16 bytes long.
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{282} normal block at 0x000001DCB0E8EB10, 320 bytes long.
Data: <Ð ê°Ü 0Xê°Ü > D0 98 EA B0 DC 01 00 00 30 58 EA B0 DC 01 00 00
{281} normal block at 0x000001DCB0EA94C0, 16 bytes long.
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{280} normal block at 0x000001DCB0EA9C40, 16 bytes long.
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{279} normal block at 0x000001DCB0EA4F90, 32 bytes long.
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{278} normal block at 0x000001DCB0EA97E0, 16 bytes long.
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{277} normal block at 0x000001DCB0EA5590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001DCB0EA9290, 16 bytes long.
Data: <¨¡ê°Ü > A8 A1 EA B0 DC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001DCB0EA9510, 16 bytes long.
Data: < ¡ê°Ü > 80 A1 EA B0 DC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001DCB0EA9BA0, 16 bytes long.
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{273} normal block at 0x000001DCB0EA9CE0, 16 bytes long.
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{272} normal block at 0x000001DCB0EA9880, 16 bytes long.
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{271} normal block at 0x000001DCB0EA9240, 16 bytes long.
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{269} normal block at 0x000001DCB0EA9F60, 16 bytes long.
Data: <p3ê°Ü > 70 33 EA B0 DC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001DCB0EA3370, 40 bytes long.
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{267} normal block at 0x000001DCB0EA9EC0, 16 bytes long.
Data: <À ê°Ü > C0 A0 EA B0 DC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001DCB0EA91F0, 16 bytes long.
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{265} normal block at 0x000001DCB0EA4DB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001DCB0EA9E20, 16 bytes long.
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{263} normal block at 0x000001DCB0EAA070, 992 bytes long.
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{99} normal block at 0x000001DCB0EA4CF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001DCB0E9E950, 16 bytes long.
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{97} normal block at 0x000001DCB0EA3300, 40 bytes long.
Data: <Péé°Ü ðLê°Ü > 50 E9 E9 B0 DC 01 00 00 F0 4C EA B0 DC 01 00 00
{76} normal block at 0x000001DCB0E9E1D0, 16 bytes long.
Data: < êí­÷ > 80 EA ED AD F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001DCB0E9E860, 16 bytes long.
Data: <@éí­÷ > 40 E9 ED AD F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001DCB0E9E9F0, 16 bytes long.
Data: <øWê­÷ > F8 57 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001DCB0E9E4F0, 16 bytes long.
Data: <ØWê­÷ > D8 57 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001DCB0E9EDB0, 16 bytes long.
Data: <P ê­÷ > 50 04 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001DCB0E9E6D0, 16 bytes long.
Data: <0 ê­÷ > 30 04 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001DCB0E9ED60, 16 bytes long.
Data: <à ê­÷ > E0 02 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001DCB0E9ED10, 16 bytes long.
Data: < ê­÷ > 10 04 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001DCB0E9ECC0, 16 bytes long.
Data: <p ê­÷ > 70 04 EA AD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001DCB0E9DF00, 16 bytes long.
Data: < Àè­÷ > 18 C0 E8 AD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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