Task 38623016
| Name | TYK2_A16_A04_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND7982_0 |
| Workunit | 31573694 |
| Created | 21 Apr 2026, 3:48:01 UTC |
| Sent | 21 Apr 2026, 3:48:08 UTC |
| Report deadline | 26 Apr 2026, 3:48:08 UTC |
| Received | 21 Apr 2026, 9:22:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 464557 |
| Run time | 31 min 58 sec |
| CPU time | 31 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 10,075.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 603.88 MB |
| Peak swap size | 3.67 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:50:29 (12944): wrapper (7.9.26016): starting
10:50:29 (12944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
10:50:30 (12944): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:50:30 (12944): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\BOINC\ProgramData\slots\1\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
11:21:23 (12944): C:/Windows/system32/cmd.exe exited; CPU time 1863.234375
11:21:23 (12944): app exit status: 0x16
11:21:23 (12944): called boinc_finish(195)
0 bytes in 0 Free Blocks.
576 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: 22021861 bytes.
Dumping objects ->
{3835241} normal block at 0x000001E13C6F1820, 48 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835230} normal block at 0x000001E13C6F17B0, 48 bytes long.
Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835219} normal block at 0x000001E13C6F16D0, 48 bytes long.
Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F
{3835208} normal block at 0x000001E13C6F1740, 48 bytes long.
Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835197} normal block at 0x000001E13C6F0B00, 48 bytes long.
Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C
{3835166} normal block at 0x000001E13C84F310, 64 bytes long.
Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72
{3835155} normal block at 0x000001E13C937B10, 160 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) : {3835152} normal block at 0x000001E13AC08930, 8 bytes long.
Data: < p<á > 00 00 70 3C E1 01 00 00
{3834548} normal block at 0x000001E13C9376B0, 160 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001E13AC09380, 8 bytes long.
Data: <0U <á > 30 55 8F 3C E1 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E13AC14860, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E13ABF6300, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E13AC15AD0, 16 bytes long.
Data: <ØkÁ:á > D8 6B C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E13AC15E90, 16 bytes long.
Data: <°kÁ:á > B0 6B C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E13AC0D8A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E13AC159E0, 16 bytes long.
Data: < kÁ:á > 88 6B C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E13AC16020, 16 bytes long.
Data: <`kÁ:á > 60 6B C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E13AC167A0, 16 bytes long.
Data: <8kÁ:á > 38 6B C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E13AC15E40, 16 bytes long.
Data: < kÁ:á > 10 6B C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E13AC0FAC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E13AC16610, 16 bytes long.
Data: < b¿:á > 98 62 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E13AC0E380, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E13AC16570, 16 bytes long.
Data: <pb¿:á > 70 62 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E13AC16480, 16 bytes long.
Data: <Hb¿:á > 48 62 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E13AC162A0, 16 bytes long.
Data: < b¿:á > 20 62 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E13AC16750, 16 bytes long.
Data: <øa¿:á > F8 61 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E13AC15DA0, 16 bytes long.
Data: <Ða¿:á > D0 61 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E13AC16110, 16 bytes long.
Data: <¨a¿:á > A8 61 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E13AC0D6C0, 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 0x000001E13AC15F80, 16 bytes long.
Data: < a¿:á > 80 61 BF 3A E1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E13ABF6180, 320 bytes long.
Data: < _Á:á ÀÖÀ:á > 80 5F C1 3A E1 01 00 00 C0 D6 C0 3A E1 01 00 00
{271} normal block at 0x000001E13AC15CB0, 16 bytes long.
Data: <ðjÁ:á > F0 6A C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E13AC15C60, 16 bytes long.
Data: <ÈjÁ:á > C8 6A C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E13AC0DFC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E13AC15D00, 16 bytes long.
Data: < jÁ:á > A0 6A C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E13AC0D960, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E13AC16660, 16 bytes long.
Data: <èiÁ:á > E8 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E13AC166B0, 16 bytes long.
Data: <ÀiÁ:á > C0 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E13AC15C10, 16 bytes long.
Data: < iÁ:á > 98 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E13AC16520, 16 bytes long.
Data: <piÁ:á > 70 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E13AC16430, 16 bytes long.
Data: <HiÁ:á > 48 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E13AC15A30, 16 bytes long.
Data: < iÁ:á > 20 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E13AC16070, 16 bytes long.
Data: <pùÀ:á > 70 F9 C0 3A E1 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E13AC0F970, 40 bytes long.
Data: <p`Á:á ó„<á > 70 60 C1 3A E1 01 00 00 10 F3 84 3C E1 01 00 00
{257} normal block at 0x000001E13AC15FD0, 16 bytes long.
Data: < iÁ:á > 00 69 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E13AC15D50, 16 bytes long.
Data: <ØhÁ:á > D8 68 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E13AC0DDE0, 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 0x000001E13AC158F0, 16 bytes long.
Data: <°hÁ:á > B0 68 C1 3A E1 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E13AC168B0, 992 bytes long.
Data: <ðXÁ:á àÝÀ:á > F0 58 C1 3A E1 01 00 00 E0 DD C0 3A E1 01 00 00
{89} normal block at 0x000001E13AC0E260, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E13AC09240, 16 bytes long.
Data: <0ûÀ:á > 30 FB C0 3A E1 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E13AC0FB30, 40 bytes long.
Data: <@’À:á `âÀ:á > 40 92 C0 3A E1 01 00 00 60 E2 C0 3A E1 01 00 00
{66} normal block at 0x000001E13AC087A0, 16 bytes long.
Data: < ê´ž÷ > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E13AC08AC0, 16 bytes long.
Data: <@é´ž÷ > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E13AC08E80, 16 bytes long.
Data: <øW±ž÷ > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E13AC090B0, 16 bytes long.
Data: <ØW±ž÷ > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E13AC08750, 16 bytes long.
Data: <P ±ž÷ > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E13AC091F0, 16 bytes long.
Data: <0 ±ž÷ > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E13AC086B0, 16 bytes long.
Data: <à ±ž÷ > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E13AC08700, 16 bytes long.
Data: < ±ž÷ > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E13AC08FC0, 16 bytes long.
Data: <p ±ž÷ > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E13AC09100, 16 bytes long.
Data: < À¯ž÷ > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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