Task 38614041
| Name | TYK2_A06_A01_r0_4-QUICO_ATM_OpenFF_TYK2-4-6-RND4636_0 |
| Workunit | 31566441 |
| Created | 17 Apr 2026, 7:11:55 UTC |
| Sent | 17 Apr 2026, 7:12:00 UTC |
| Report deadline | 22 Apr 2026, 7:12:00 UTC |
| Received | 17 Apr 2026, 8:38:50 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 495923 |
| Run time | 1 hours 26 min 50 sec |
| CPU time | 1 hours 26 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,798.51 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 709.27 MB |
| Peak swap size | 9.91 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:12:53 (7500): wrapper (7.9.26016): starting
02:12:53 (7500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
02:12:54 (7500): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:12:54 (7500): 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\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 'C:\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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 "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\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
03:37:29 (7500): C:/Windows/system32/cmd.exe exited; CPU time 5217.765625
03:37:29 (7500): app exit status: 0x16
03:37:29 (7500): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 115065903 bytes.
Dumping objects ->
{3835266} normal block at 0x000002003E0A0340, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835255} normal block at 0x000002003E0A0730, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835244} normal block at 0x000002003E0A0650, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835233} normal block at 0x000002003E09FE70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835222} normal block at 0x000002003E0A0810, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835191} normal block at 0x000002003E0CD310, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000002003E12F7D0, 102 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) : {3835177} normal block at 0x000002003C28DED0, 8 bytes long.
Data: < ‘< > 00 00 91 3C 00 02 00 00
{3834562} normal block at 0x000002003E12F300, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000002003C28E100, 8 bytes long.
Data: < Y > > A0 59 1A 3E 00 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002003C280C60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002003C282180, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000002003C296440, 16 bytes long.
Data: <Xo)< > 58 6F 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002003C2963A0, 16 bytes long.
Data: <0o)< > 30 6F 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002003C28FFF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000002003C2961C0, 16 bytes long.
Data: < o)< > 08 6F 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002003C296850, 16 bytes long.
Data: <àn)< > E0 6E 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002003C295D10, 16 bytes long.
Data: <¸n)< > B8 6E 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002003C295E00, 16 bytes long.
Data: < n)< > 90 6E 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002003C2946B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000002003C295FE0, 16 bytes long.
Data: <( (< > 28 0B 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002003C290110, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000002003C295CC0, 16 bytes long.
Data: < (< > 00 0B 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002003C296170, 16 bytes long.
Data: <Ø (< > D8 0A 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002003C296800, 16 bytes long.
Data: <° (< > B0 0A 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002003C296710, 16 bytes long.
Data: < (< > 88 0A 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002003C296350, 16 bytes long.
Data: <` (< > 60 0A 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002003C295EF0, 16 bytes long.
Data: <8 (< > 38 0A 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002003C28FA50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000002003C296A30, 16 bytes long.
Data: < (< > 10 0A 28 3C 00 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002003C280A10, 320 bytes long.
Data: <0j)< Pú(< > 30 6A 29 3C 00 02 00 00 50 FA 28 3C 00 02 00 00
{277} normal block at 0x000002003C2969E0, 16 bytes long.
Data: <pn)< > 70 6E 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002003C296260, 16 bytes long.
Data: <Hn)< > 48 6E 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002003C28FF30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000002003C2962B0, 16 bytes long.
Data: < n)< > 20 6E 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002003C290590, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000002003C295D60, 16 bytes long.
Data: <hm)< > 68 6D 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002003C2966C0, 16 bytes long.
Data: <@m)< > 40 6D 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002003C295F90, 16 bytes long.
Data: < m)< > 18 6D 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002003C2960D0, 16 bytes long.
Data: <ðl)< > F0 6C 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002003C2967B0, 16 bytes long.
Data: <Èl)< > C8 6C 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002003C296120, 16 bytes long.
Data: < l)< > A0 6C 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002003C295C70, 16 bytes long.
Data: < @)< > 90 40 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002003C294090, 40 bytes long.
Data: <p\)< Ó > > 70 5C 29 3C 00 02 00 00 10 D3 0C 3E 00 02 00 00
{263} normal block at 0x000002003C296940, 16 bytes long.
Data: < l)< > 80 6C 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002003C296530, 16 bytes long.
Data: <Xl)< > 58 6C 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002003C28FC90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000002003C295DB0, 16 bytes long.
Data: <0l)< > 30 6C 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002003C296C30, 992 bytes long.
Data: <°])< ü(< > B0 5D 29 3C 00 02 00 00 90 FC 28 3C 00 02 00 00
{95} normal block at 0x000002003C290710, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000002003C28D7F0, 16 bytes long.
Data: <pA)< > 70 41 29 3C 00 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000002003C294170, 40 bytes long.
Data: <ð×(< )< > F0 D7 28 3C 00 02 00 00 10 07 29 3C 00 02 00 00
{72} normal block at 0x000002003C28D610, 16 bytes long.
Data: < ê%Žö > 80 EA 25 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002003C28DE80, 16 bytes long.
Data: <@é%Žö > 40 E9 25 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002003C28D570, 16 bytes long.
Data: <øW"Žö > F8 57 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002003C28D750, 16 bytes long.
Data: <ØW"Žö > D8 57 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002003C28DDE0, 16 bytes long.
Data: <P "Žö > 50 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002003C28DD40, 16 bytes long.
Data: <0 "Žö > 30 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002003C28DC00, 16 bytes long.
Data: <à "Žö > E0 02 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002003C28E1A0, 16 bytes long.
Data: < "Žö > 10 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002003C28E470, 16 bytes long.
Data: <p "Žö > 70 04 22 8E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002003C28DCA0, 16 bytes long.
Data: < À Žö > 18 C0 20 8E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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