Task 38596157
| Name | TYK2_A11_A16_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9736_1 |
| Workunit | 31552193 |
| Created | 24 Mar 2026, 11:07:53 UTC |
| Sent | 24 Mar 2026, 11:07:59 UTC |
| Report deadline | 29 Mar 2026, 11:07:59 UTC |
| Received | 24 Mar 2026, 11:20:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 639495 |
| Run time | 1 min 31 sec |
| CPU time | 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,519.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 605.96 MB |
| Peak swap size | 9.79 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:17:29 (11500): wrapper (7.9.26016): starting
12:17:29 (11500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
12:17:30 (11500): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:30 (11500): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\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
12:18:09 (11500): C:/Windows/system32/cmd.exe exited; CPU time 24.546875
12:18:09 (11500): app exit status: 0x16
12:18:09 (11500): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 607467 bytes.
Dumping objects ->
{3835647} normal block at 0x0000023F0EDBA980, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835636} normal block at 0x0000023F0EDBAE50, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835625} normal block at 0x0000023F0CFB4FE0, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835614} normal block at 0x0000023F0CFB4F70, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835603} normal block at 0x0000023F0CFB4F00, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835572} normal block at 0x0000023F0EDABC20, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835561} normal block at 0x0000023F0EDB8C00, 195 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) : {3835558} normal block at 0x0000023F0CFAD580, 8 bytes long.
Data: < ø ? > 00 00 F8 0C 3F 02 00 00
{3834731} normal block at 0x0000023F0EDB8E00, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000023F0CFADDF0, 8 bytes long.
Data: <P>ã ? > 50 3E E3 0E 3F 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000023F0CFA1000, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023F0CFA25C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000023F0CFB66B0, 16 bytes long.
Data: < mû ? > 18 6D FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023F0CFB6110, 16 bytes long.
Data: <ðlû ? > F0 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023F0CFAFFA0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000023F0CFB62A0, 16 bytes long.
Data: <Èlû ? > C8 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023F0CFB6980, 16 bytes long.
Data: < lû ? > A0 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023F0CFB68E0, 16 bytes long.
Data: <xlû ? > 78 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023F0CFB6160, 16 bytes long.
Data: <Plû ? > 50 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023F0CFB54B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000023F0CFB6070, 16 bytes long.
Data: <èôù ? > E8 F4 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023F0CFB00C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000023F0CFB6020, 16 bytes long.
Data: <Àôù ? > C0 F4 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023F0CFB5BC0, 16 bytes long.
Data: < ôù ? > 98 F4 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023F0CFB5F30, 16 bytes long.
Data: <pôù ? > 70 F4 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023F0CFB6480, 16 bytes long.
Data: <Hôù ? > 48 F4 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023F0CFB5D00, 16 bytes long.
Data: < ôù ? > 20 F4 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023F0CFB5CB0, 16 bytes long.
Data: <øóù ? > F8 F3 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023F0CFB0180, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000023F0CFB60C0, 16 bytes long.
Data: <Ðóù ? > D0 F3 F9 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023F0CF9F3D0, 320 bytes long.
Data: <À`û ? û ? > C0 60 FB 0C 3F 02 00 00 80 01 FB 0C 3F 02 00 00
{272} normal block at 0x0000023F0CFB5FD0, 16 bytes long.
Data: <0lû ? > 30 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023F0CFB5EE0, 16 bytes long.
Data: < lû ? > 08 6C FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023F0CFAF9A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000023F0CFB6340, 16 bytes long.
Data: <àkû ? > E0 6B FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023F0CFB03C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000023F0CFB5DA0, 16 bytes long.
Data: <(kû ? > 28 6B FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023F0CFB6930, 16 bytes long.
Data: < kû ? > 00 6B FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023F0CFB6660, 16 bytes long.
Data: <Øjû ? > D8 6A FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023F0CFB62F0, 16 bytes long.
Data: <°jû ? > B0 6A FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023F0CFB6430, 16 bytes long.
Data: < jû ? > 88 6A FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023F0CFB5E90, 16 bytes long.
Data: <`jû ? > 60 6A FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023F0CFB5E40, 16 bytes long.
Data: < Nû ? > 90 4E FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023F0CFB4E90, 40 bytes long.
Data: <@^û ? ¼Ú ? > 40 5E FB 0C 3F 02 00 00 20 BC DA 0E 3F 02 00 00
{258} normal block at 0x0000023F0CFB5DF0, 16 bytes long.
Data: <@jû ? > 40 6A FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000023F0CFB67A0, 16 bytes long.
Data: < jû ? > 18 6A FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023F0CFAF700, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000023F0CFB5B20, 16 bytes long.
Data: <ðiû ? > F0 69 FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000023F0CFB69F0, 992 bytes long.
Data: < [û ? ÷ú ? > 20 5B FB 0C 3F 02 00 00 00 F7 FA 0C 3F 02 00 00
{90} normal block at 0x0000023F0CFAFE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000023F0CFAE1B0, 16 bytes long.
Data: < û ? > 10 0F FB 0C 3F 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000023F0CFB0F10, 40 bytes long.
Data: <°áú ? þú ? > B0 E1 FA 0C 3F 02 00 00 80 FE FA 0C 3F 02 00 00
{67} normal block at 0x0000023F0CFAD5D0, 16 bytes long.
Data: < ê Ýö > 80 EA 8D DD F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023F0CFAD440, 16 bytes long.
Data: <@é Ýö > 40 E9 8D DD F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023F0CFADF30, 16 bytes long.
Data: <øWŠÝö > F8 57 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023F0CFAD490, 16 bytes long.
Data: <ØWŠÝö > D8 57 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023F0CFAD350, 16 bytes long.
Data: <P ŠÝö > 50 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023F0CFAD670, 16 bytes long.
Data: <0 ŠÝö > 30 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000023F0CFAD8F0, 16 bytes long.
Data: <à ŠÝö > E0 02 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000023F0CFAE250, 16 bytes long.
Data: < ŠÝö > 10 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000023F0CFADCB0, 16 bytes long.
Data: <p ŠÝö > 70 04 8A DD F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000023F0CFAD990, 16 bytes long.
Data: < À Ýö > 18 C0 88 DD F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra