Task 38613530
| Name | TYK2_A11_A16_r0_3-QUICO_ATM_OpenFF_TYK2-1-6-RND8948_0 |
| Workunit | 31565996 |
| Created | 16 Apr 2026, 21:26:01 UTC |
| Sent | 16 Apr 2026, 21:26:06 UTC |
| Report deadline | 21 Apr 2026, 21:26:06 UTC |
| Received | 17 Apr 2026, 0:52:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652075 |
| Run time | 3 hours 26 min 30 sec |
| CPU time | 3 hours 28 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,746.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 626.83 MB |
| Peak swap size | 6.70 GB |
| Peak disk usage | 3.05 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>
14:27:46 (12380): wrapper (7.9.26016): starting
14:27:46 (12380): 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
14:27:47 (12380): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:27:47 (12380): 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
17:51:08 (12380): C:/Windows/system32/cmd.exe exited; CPU time 12538.093750
17:51:08 (12380): app exit status: 0x16
17:51:08 (12380): 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: 145033771 bytes.
Dumping objects ->
{3835185} normal block at 0x00000185E77A0DF0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835174} normal block at 0x00000185E77A0F40, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x00000185E77A1100, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835152} normal block at 0x00000185E77A0CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835141} normal block at 0x00000185E77A13A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835110} normal block at 0x00000185E7948340, 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) : {3835097} normal block at 0x00000185E5C8C600, 8 bytes long.
Data: < Ãå… > 00 00 C3 E5 85 01 00 00
{3833947} normal block at 0x00000185E5C8C380, 8 bytes long.
Data: <À[Çå… > C0 5B C7 E5 85 01 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x00000185E5C754E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000185E5C8DA70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000185E5C8BC50, 16 bytes long.
Data: < ÊÈå… > 88 CA C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000185E5C8C100, 16 bytes long.
Data: <`ÊÈå… > 60 CA C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000185E5C87F60, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000185E5C8BC00, 16 bytes long.
Data: <8ÊÈå… > 38 CA C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000185E5C8C6F0, 16 bytes long.
Data: < ÊÈå… > 10 CA C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000185E5C8B9D0, 16 bytes long.
Data: <èÉÈå… > E8 C9 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000185E5C8BBB0, 16 bytes long.
Data: <ÀÉÈå… > C0 C9 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000185E5C85E70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000185E5C8C3D0, 16 bytes long.
Data: <èoÈå… > E8 6F C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000185E5C87780, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000185E5C8B7A0, 16 bytes long.
Data: <ÀoÈå… > C0 6F C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000185E5C8BFC0, 16 bytes long.
Data: < oÈå… > 98 6F C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000185E5C8C6A0, 16 bytes long.
Data: <poÈå… > 70 6F C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000185E5C8C650, 16 bytes long.
Data: <HoÈå… > 48 6F C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000185E5C8C060, 16 bytes long.
Data: < oÈå… > 20 6F C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000185E5C8B7F0, 16 bytes long.
Data: <ønÈå… > F8 6E C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000185E5C87F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000185E5C8C1F0, 16 bytes long.
Data: <ÐnÈå… > D0 6E C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000185E5C86ED0, 320 bytes long.
Data: <ðÁÈå… Èå… > F0 C1 C8 E5 85 01 00 00 00 7F C8 E5 85 01 00 00
{269} normal block at 0x00000185E5C8BF20, 16 bytes long.
Data: < ÉÈå… > A0 C9 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000185E5C8BB60, 16 bytes long.
Data: <xÉÈå… > 78 C9 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000185E5C87720, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000185E5C8BE80, 16 bytes long.
Data: <PÉÈå… > 50 C9 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000185E5C87FC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000185E5C8C5B0, 16 bytes long.
Data: < ÈÈå… > 98 C8 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000185E5C8BED0, 16 bytes long.
Data: <pÈÈå… > 70 C8 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000185E5C8C560, 16 bytes long.
Data: <HÈÈå… > 48 C8 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000185E5C8BB10, 16 bytes long.
Data: < ÈÈå… > 20 C8 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000185E5C8C010, 16 bytes long.
Data: <øÇÈå… > F8 C7 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000185E5C8C510, 16 bytes long.
Data: <ÐÇÈå… > D0 C7 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000185E5C8BA20, 16 bytes long.
Data: <`[Èå… > 60 5B C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000185E5C85B60, 40 bytes long.
Data: < ºÈå… @ƒ”ç… > 20 BA C8 E5 85 01 00 00 40 83 94 E7 85 01 00 00
{255} normal block at 0x00000185E5C8BD40, 16 bytes long.
Data: <°ÇÈå… > B0 C7 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000185E5C8C1A0, 16 bytes long.
Data: < ÇÈå… > 88 C7 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000185E5C87240, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000185E5C8BF70, 16 bytes long.
Data: <`ÇÈå… > 60 C7 C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000185E5C8C760, 992 bytes long.
Data: <p¿Èå… @rÈå… > 70 BF C8 E5 85 01 00 00 40 72 C8 E5 85 01 00 00
{87} normal block at 0x00000185E5C87E40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000185E5C80090, 16 bytes long.
Data: < ]Èå… > 20 5D C8 E5 85 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000185E5C85D20, 40 bytes long.
Data: < Èå… @~Èå… > 90 00 C8 E5 85 01 00 00 40 7E C8 E5 85 01 00 00
{64} normal block at 0x00000185E5C7F550, 16 bytes long.
Data: < êq ÷ > 80 EA 71 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000185E5C7F6E0, 16 bytes long.
Data: <@éq ÷ > 40 E9 71 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000185E5C7F9B0, 16 bytes long.
Data: <øWn ÷ > F8 57 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000185E5C7F640, 16 bytes long.
Data: <ØWn ÷ > D8 57 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000185E5C7FB90, 16 bytes long.
Data: <P n ÷ > 50 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000185E5C7F5F0, 16 bytes long.
Data: <0 n ÷ > 30 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000185E5C80040, 16 bytes long.
Data: <à n ÷ > E0 02 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000185E5C7FD70, 16 bytes long.
Data: < n ÷ > 10 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000185E5C7FF50, 16 bytes long.
Data: <p n ÷ > 70 04 6E 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000185E5C7F960, 16 bytes long.
Data: < Àl ÷ > 18 C0 6C 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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