Task 38616576
| Name | TYK2_A04_A05_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND2198_2 |
| Workunit | 31566317 |
| Created | 17 Apr 2026, 21:28:11 UTC |
| Sent | 17 Apr 2026, 21:28:21 UTC |
| Report deadline | 22 Apr 2026, 21:28:21 UTC |
| Received | 18 Apr 2026, 5:42:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 535175 |
| Run time | 3 hours 39 min 51 sec |
| CPU time | 3 hours 9 min 35 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,344.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 716.44 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 3.72 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
20:02:27 (16064): wrapper (7.9.26016): starting
20:02:27 (16064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A05_0.pdb
QB_A04_A05_0.xml
QB_A04_A05.inpcrd
QB_A04_A05_input.yaml
QB_A04_A05.pdb
QB_A04_A05.prmtop
QB_A04_A05_sys.xml
run.bat
run.sh
20:02:29 (16064): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:02:29 (16064): 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
23:40:57 (16064): C:/Windows/system32/cmd.exe exited; CPU time 11375.750000
23:40:57 (16064): app exit status: 0x16
23:40:57 (16064): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 6307247 bytes.
Dumping objects ->
{3835397} normal block at 0x0000022CCB7A6800, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835386} normal block at 0x0000022CCB7A73D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835375} normal block at 0x0000022CCB7A76E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835364} normal block at 0x0000022CCB7A7520, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835353} normal block at 0x0000022CCB7A6BF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835322} normal block at 0x0000022CCB74BEC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835309} normal block at 0x0000022CC9B664F0, 8 bytes long.
Data: < ‹Ë, > 00 00 8B CB 2C 02 00 00
{3833945} normal block at 0x0000022CC9B66E50, 8 bytes long.
Data: < —~Ë, > 10 97 7E CB 2C 02 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000022CC9B6FF60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000022CC9B55BD0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x0000022CC9B71630, 16 bytes long.
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{287} normal block at 0x0000022CC9B71860, 16 bytes long.
Data: <À6·É, > C0 36 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000022CC9B6D300, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x0000022CC9B715E0, 16 bytes long.
Data: < 6·É, > 98 36 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000022CC9B71950, 16 bytes long.
Data: <p6·É, > 70 36 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000022CC9B718B0, 16 bytes long.
Data: <H6·É, > 48 36 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000022CC9B71770, 16 bytes long.
Data: < 6·É, > 20 36 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000022CC9B6B5C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x0000022CC9B717C0, 16 bytes long.
Data: <h[µÉ, > 68 5B B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000022CC9B6C7C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x0000022CC9B71590, 16 bytes long.
Data: <@[µÉ, > 40 5B B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000022CC9B71540, 16 bytes long.
Data: < [µÉ, > 18 5B B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000022CC9B71D10, 16 bytes long.
Data: <ðZµÉ, > F0 5A B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000022CC9B714A0, 16 bytes long.
Data: <ÈZµÉ, > C8 5A B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000022CC9B714F0, 16 bytes long.
Data: < ZµÉ, > A0 5A B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000022CC9B71450, 16 bytes long.
Data: <xZµÉ, > 78 5A B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000022CC9B6CA00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x0000022CC9B713B0, 16 bytes long.
Data: <PZµÉ, > 50 5A B5 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000022CC9B55A50, 320 bytes long.
Data: <° ·É, ʶÉ, > B0 13 B7 C9 2C 02 00 00 00 CA B6 C9 2C 02 00 00
{268} normal block at 0x0000022CC9B71310, 16 bytes long.
Data: < 6·É, > 00 36 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000022CC9B71E50, 16 bytes long.
Data: <Ø5·É, > D8 35 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000022CC9B6CD00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x0000022CC9B71130, 16 bytes long.
Data: <°5·É, > B0 35 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000022CC9B6D480, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x0000022CC9B712C0, 16 bytes long.
Data: <ø4·É, > F8 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000022CC9B711D0, 16 bytes long.
Data: <Ð4·É, > D0 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000022CC9B71720, 16 bytes long.
Data: <¨4·É, > A8 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000022CC9B71B30, 16 bytes long.
Data: < 4·É, > 80 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000022CC9B71DB0, 16 bytes long.
Data: <X4·É, > 58 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000022CC9B71180, 16 bytes long.
Data: <04·É, > 30 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000022CC9B710E0, 16 bytes long.
Data: < ³¶É, > 90 B3 B6 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000022CC9B6B390, 40 bytes long.
Data: <à ·É, À¾tË, > E0 10 B7 C9 2C 02 00 00 C0 BE 74 CB 2C 02 00 00
{254} normal block at 0x0000022CC9B71360, 16 bytes long.
Data: < 4·É, > 10 34 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000022CC9B71BD0, 16 bytes long.
Data: <è3·É, > E8 33 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000022CC9B6C700, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x0000022CC9B716D0, 16 bytes long.
Data: <À3·É, > C0 33 B7 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000022CC9B733C0, 992 bytes long.
Data: <Ð ·É, ǶÉ, > D0 16 B7 C9 2C 02 00 00 00 C7 B6 C9 2C 02 00 00
{86} normal block at 0x0000022CC9B6CC40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x0000022CC9B66400, 16 bytes long.
Data: < ᦃ, > 10 B7 B6 C9 2C 02 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x0000022CC9B6B710, 40 bytes long.
Data: < d¶É, @̶É, > 00 64 B6 C9 2C 02 00 00 40 CC B6 C9 2C 02 00 00
{63} normal block at 0x0000022CC9B663B0, 16 bytes long.
Data: < ꌧ÷ > 80 EA 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000022CC9B66860, 16 bytes long.
Data: <@錧÷ > 40 E9 8C A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000022CC9B66CC0, 16 bytes long.
Data: <øW‰§÷ > F8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000022CC9B66C70, 16 bytes long.
Data: <ØW‰§÷ > D8 57 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000022CC9B66450, 16 bytes long.
Data: <P ‰§÷ > 50 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000022CC9B66720, 16 bytes long.
Data: <0 ‰§÷ > 30 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000022CC9B672B0, 16 bytes long.
Data: <à ‰§÷ > E0 02 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000022CC9B66E00, 16 bytes long.
Data: < ‰§÷ > 10 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000022CC9B66DB0, 16 bytes long.
Data: <p ‰§÷ > 70 04 89 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000022CC9B66D10, 16 bytes long.
Data: < À‡§÷ > 18 C0 87 A7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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