Task 38621915
| Name | TYK2_A15_A05_r0_1-QUICO_ATM_OpenFF_TYK2-1-6-RND8051_2 |
| Workunit | 31572043 |
| Created | 20 Apr 2026, 12:09:52 UTC |
| Sent | 20 Apr 2026, 12:09:59 UTC |
| Report deadline | 25 Apr 2026, 12:09:59 UTC |
| Received | 21 Apr 2026, 21:21:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647027 |
| Run time | 9 hours 31 min 6 sec |
| CPU time | 9 hours 31 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,814.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 625.95 MB |
| Peak swap size | 12.84 GB |
| Peak disk usage | 3.91 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>
13:59:26 (12104): wrapper (7.9.26016): starting
13:59:26 (12104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A05_0.pdb
QB_A15_A05_0.xml
QB_A15_A05.inpcrd
QB_A15_A05_input.yaml
QB_A15_A05.pdb
QB_A15_A05.prmtop
QB_A15_A05_sys.xml
run.bat
run.sh
13:59:28 (12104): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:59:28 (12104): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
23:21:37 (12104): C:/Windows/system32/cmd.exe exited; CPU time 34266.171875
23:21:37 (12104): app exit status: 0x16
23:21:37 (12104): called boinc_finish(195)
0 bytes in 0 Free Blocks.
496 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: 390192169 bytes.
Dumping objects ->
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{3835229} normal block at 0x000002549E3D0ED0, 48 bytes long.
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{3835218} normal block at 0x000002549E3D1020, 48 bytes long.
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{3835165} normal block at 0x000002549C8EE8A0, 120 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) : {3835162} normal block at 0x000002549C896980, 8 bytes long.
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Data: < ‡MžT > 80 87 4D 9E 54 02 00 00
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{282} normal block at 0x000002549C89CE60, 32 bytes long.
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Data: < » œT > 08 BB 88 9C 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002549C8A2C20, 16 bytes long.
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{277} normal block at 0x000002549C8A2BD0, 16 bytes long.
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{276} normal block at 0x000002549C8A2680, 16 bytes long.
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{275} normal block at 0x000002549C8A27C0, 16 bytes long.
Data: <hº œT > 68 BA 88 9C 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002549C89DD00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002549C8A2F40, 16 bytes long.
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Data: <@/ŠœT ݉œT > 40 2F 8A 9C 54 02 00 00 00 DD 89 9C 54 02 00 00
{271} normal block at 0x000002549C8A2310, 16 bytes long.
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{269} normal block at 0x000002549C89D820, 32 bytes long.
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{267} normal block at 0x000002549C89CF20, 32 bytes long.
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{266} normal block at 0x000002549C8A2EA0, 16 bytes long.
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{265} normal block at 0x000002549C8A2130, 16 bytes long.
Data: <`5ŠœT > 60 35 8A 9C 54 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002549C8A2A90, 16 bytes long.
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{262} normal block at 0x000002549C8A2590, 16 bytes long.
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{259} normal block at 0x000002549C8A2B80, 16 bytes long.
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{258} normal block at 0x000002549C89CD50, 40 bytes long.
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{256} normal block at 0x000002549C8A20E0, 16 bytes long.
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{255} normal block at 0x000002549C89D4C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002549C8A25E0, 16 bytes long.
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{253} normal block at 0x000002549C8A3450, 992 bytes long.
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{89} normal block at 0x000002549C89D1C0, 32 bytes long.
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{88} normal block at 0x000002549C8973D0, 16 bytes long.
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{87} normal block at 0x000002549C89CB90, 40 bytes long.
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{66} normal block at 0x000002549C896D90, 16 bytes long.
Data: < êÉ%÷ > 80 EA C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002549C8968E0, 16 bytes long.
Data: <@éÉ%÷ > 40 E9 C9 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002549C896480, 16 bytes long.
Data: <øWÆ%÷ > F8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002549C896ED0, 16 bytes long.
Data: <ØWÆ%÷ > D8 57 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002549C8972E0, 16 bytes long.
Data: <P Æ%÷ > 50 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002549C896890, 16 bytes long.
Data: <0 Æ%÷ > 30 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002549C896B10, 16 bytes long.
Data: <à Æ%÷ > E0 02 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002549C896A70, 16 bytes long.
Data: < Æ%÷ > 10 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002549C8965C0, 16 bytes long.
Data: <p Æ%÷ > 70 04 C6 25 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002549C896A20, 16 bytes long.
Data: < ÀÄ%÷ > 18 C0 C4 25 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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