Task 38596079
| Name | TYK2_A09_A05_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND2614_0 |
| Workunit | 31552173 |
| Created | 24 Mar 2026, 11:01:52 UTC |
| Sent | 24 Mar 2026, 11:01:58 UTC |
| Report deadline | 29 Mar 2026, 11:01:58 UTC |
| Received | 24 Mar 2026, 11:13:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 617833 |
| Run time | 1 min 44 sec |
| CPU time | 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,711.46 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 581.09 MB |
| Peak swap size | 6.62 GB |
| Peak disk usage | 3.22 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Il sistema operativo non pu� eseguire (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:10:55 (23632): wrapper (7.9.26016): starting
12:10:55 (23632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
12:10:56 (23632): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:10:56 (23632): 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 'F:\ProgramData\BOINC\slots\0\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 'F:\ProgramData\BOINC\slots\0\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 "F:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "F:\ProgramData\BOINC\slots\0\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
12:11:47 (23632): C:/Windows/system32/cmd.exe exited; CPU time 39.625000
12:11:47 (23632): app exit status: 0x16
12:11:47 (23632): 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: 1423587 bytes.
Dumping objects ->
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Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835292} normal block at 0x00000286EDB66660, 48 bytes long.
Data: <HOME=F:\ProgramD> 48 4F 4D 45 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835281} normal block at 0x00000286EDB66580, 48 bytes long.
Data: <TMP=F:\ProgramDa> 54 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835270} normal block at 0x00000286EDB666D0, 48 bytes long.
Data: <TEMP=F:\ProgramD> 54 45 4D 50 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
{3835259} normal block at 0x00000286EDB66040, 48 bytes long.
Data: <TMPDIR=F:\Progra> 54 4D 50 44 49 52 3D 46 3A 5C 50 72 6F 67 72 61
{3835228} normal block at 0x00000286EDB9C3C0, 64 bytes long.
Data: <PATH=F:\ProgramD> 50 41 54 48 3D 46 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835215} normal block at 0x00000286EDB77470, 8 bytes long.
Data: < Šï† > 00 00 8A EF 86 02 00 00
{3833961} normal block at 0x00000286EDB76F20, 8 bytes long.
Data: <`Ë ï† > 60 CB 7F EF 86 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000286EDB71F90, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000286EDB78820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: <Hyᒠ > 48 79 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
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Data: < yᒠ > 20 79 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000286EDB53DF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
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Data: <øx·í† > F8 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
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Data: <Ðx·í† > D0 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
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Data: <¨x·í† > A8 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
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Data: < xᒠ > 80 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000286EDB6F4B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x00000286EDB76890, 16 bytes long.
Data: <¨ ·í† > A8 1C B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000286EDB53D90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x00000286EDB77060, 16 bytes long.
Data: < ᒠ > 80 1C B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000286EDB76660, 16 bytes long.
Data: <X ᒠ > 58 1C B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000286EDB771F0, 16 bytes long.
Data: <0 ᒠ > 30 1C B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000286EDB76980, 16 bytes long.
Data: < ᒠ > 08 1C B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000286EDB767F0, 16 bytes long.
Data: <à ·í† > E0 1B B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000286EDB76C00, 16 bytes long.
Data: <¸ ·í† > B8 1B B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000286EDB53C70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x00000286EDB76B10, 16 bytes long.
Data: < ᒠ > 90 1B B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000286EDB71B90, 320 bytes long.
Data: < k·í† p<µí† > 10 6B B7 ED 86 02 00 00 70 3C B5 ED 86 02 00 00
{276} normal block at 0x00000286EDB76D90, 16 bytes long.
Data: <`xᒠ > 60 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000286EDB76840, 16 bytes long.
Data: <8xᒠ > 38 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000286EDB537F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x00000286EDB77560, 16 bytes long.
Data: < xᒠ > 10 78 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000286EDB53C10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x00000286EDB76750, 16 bytes long.
Data: <Xwᒠ > 58 77 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000286EDB76F70, 16 bytes long.
Data: <0wᒠ > 30 77 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000286EDB77510, 16 bytes long.
Data: < wᒠ > 08 77 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000286EDB77010, 16 bytes long.
Data: <àv·í† > E0 76 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000286EDB773D0, 16 bytes long.
Data: <¸v·í† > B8 76 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000286EDB76D40, 16 bytes long.
Data: < vᒠ > 90 76 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000286EDB76930, 16 bytes long.
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{263} normal block at 0x00000286EDB6F830, 40 bytes long.
Data: <0i·í† ÀÃ¹í† > 30 69 B7 ED 86 02 00 00 C0 C3 B9 ED 86 02 00 00
{262} normal block at 0x00000286EDB767A0, 16 bytes long.
Data: <pvᒠ > 70 76 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000286EDB77380, 16 bytes long.
Data: <Hvᒠ > 48 76 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000286EDB539D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x00000286EDB77150, 16 bytes long.
Data: < vᒠ > 20 76 B7 ED 86 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000286EDB77620, 992 bytes long.
Data: <Pq·í† Ð9µí† > 50 71 B7 ED 86 02 00 00 D0 39 B5 ED 86 02 00 00
{94} normal block at 0x00000286EDB54390, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x00000286EDB68030, 16 bytes long.
Data: <`ó¶í† > 60 F3 B6 ED 86 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x00000286EDB6F360, 40 bytes long.
Data: <0 ¶í† Cµí† > 30 80 B6 ED 86 02 00 00 90 43 B5 ED 86 02 00 00
{71} normal block at 0x00000286EDB67FE0, 16 bytes long.
Data: < êؤö > 80 EA D8 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000286EDB680D0, 16 bytes long.
Data: <@éؤö > 40 E9 D8 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000286EDB67F90, 16 bytes long.
Data: <øWÕ¤ö > F8 57 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000286EDB68940, 16 bytes long.
Data: <ØWÕ¤ö > D8 57 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000286EDB688F0, 16 bytes long.
Data: <P Õ¤ö > 50 04 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000286EDB68800, 16 bytes long.
Data: <0 Õ¤ö > 30 04 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000286EDB687B0, 16 bytes long.
Data: <à Õ¤ö > E0 02 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000286EDB68620, 16 bytes long.
Data: < Õ¤ö > 10 04 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000286EDB685D0, 16 bytes long.
Data: <p Õ¤ö > 70 04 D5 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000286EDB683A0, 16 bytes long.
Data: < ÀÓ¤ö > 18 C0 D3 A4 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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