Task 38601742
| Name | TYK2_A08_A13_r0_5-QUICO_ATM_GAFF2_NAGL_TYK2-2-5-RND9556_0 |
| Workunit | 31556254 |
| Created | 9 Apr 2026, 17:04:13 UTC |
| Sent | 9 Apr 2026, 17:04:22 UTC |
| Report deadline | 14 Apr 2026, 17:04:22 UTC |
| Received | 10 Apr 2026, 12:20:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 632103 |
| Run time | 5 hours 3 min 24 sec |
| CPU time | 5 hours 3 min 24 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,119.69 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 681.18 MB |
| Peak swap size | 9.72 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
09:18:19 (14072): wrapper (7.9.26016): starting
09:18:19 (14072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A13_0.pdb
QB_A08_A13_0.xml
QB_A08_A13.inpcrd
QB_A08_A13_input.yaml
QB_A08_A13.pdb
QB_A08_A13.prmtop
QB_A08_A13_sys.xml
run.bat
run.sh
09:18:20 (14072): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:18:20 (14072): 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\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:\ProgramData\BOINC\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:\ProgramData\BOINC\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\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
14:18:06 (14072): C:/Windows/system32/cmd.exe exited; CPU time 18204.265625
14:18:06 (14072): app exit status: 0x16
14:18:06 (14072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 194248753 bytes.
Dumping objects ->
{3835368} normal block at 0x00000114C1EF0CA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835357} normal block at 0x00000114C1EF0BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835346} normal block at 0x00000114C1EF1020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835335} normal block at 0x00000114C1EF15D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835324} normal block at 0x00000114C1EF0A70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835293} normal block at 0x00000114C1F9CE50, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835282} normal block at 0x00000114C1F202B0, 140 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) : {3835279} normal block at 0x00000114C0386AF0, 8 bytes long.
Data: < 6À > 00 00 36 C0 14 01 00 00
{3834623} normal block at 0x00000114C1F20EE0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833981} normal block at 0x00000114C0387220, 8 bytes long.
Data: <  Â > A0 1C 04 C2 14 01 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x00000114C03927E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000114C037B2F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x00000114C0394590, 16 bytes long.
Data: <XK9À > 58 4B 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000114C0393A50, 16 bytes long.
Data: <0K9À > 30 4B 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000114C038DAE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x00000114C03944A0, 16 bytes long.
Data: < K9À > 08 4B 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000114C0394450, 16 bytes long.
Data: <àJ9À > E0 4A 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000114C0393FF0, 16 bytes long.
Data: <¸J9À > B8 4A 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000114C0393DC0, 16 bytes long.
Data: < J9À > 90 4A 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000114C038B850, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x00000114C03945E0, 16 bytes long.
Data: <Ⱦ7À > C8 BE 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000114C038DA80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x00000114C0393870, 16 bytes long.
Data: < ¾7À > A0 BE 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000114C0394400, 16 bytes long.
Data: <x¾7À > 78 BE 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000114C0393F00, 16 bytes long.
Data: <P¾7À > 50 BE 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000114C03943B0, 16 bytes long.
Data: <(¾7À > 28 BE 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000114C0393D70, 16 bytes long.
Data: < ¾7À > 00 BE 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000114C0393D20, 16 bytes long.
Data: <ؽ7À > D8 BD 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000114C038D900, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{288} normal block at 0x00000114C0393CD0, 16 bytes long.
Data: <°½7À > B0 BD 37 C0 14 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000114C037BDB0, 320 bytes long.
Data: <Ð<9À Ù8À > D0 3C 39 C0 14 01 00 00 00 D9 38 C0 14 01 00 00
{286} normal block at 0x00000114C0393BE0, 16 bytes long.
Data: <pJ9À > 70 4A 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000114C0394680, 16 bytes long.
Data: <HJ9À > 48 4A 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000114C038D8A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x00000114C0394770, 16 bytes long.
Data: < J9À > 20 4A 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000114C038D6C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x00000114C03939B0, 16 bytes long.
Data: <hI9À > 68 49 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000114C0393F50, 16 bytes long.
Data: <@I9À > 40 49 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000114C0394360, 16 bytes long.
Data: < I9À > 18 49 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000114C0394310, 16 bytes long.
Data: <ðH9À > F0 48 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000114C0394540, 16 bytes long.
Data: <ÈH9À > C8 48 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000114C0394720, 16 bytes long.
Data: < H9À > A0 48 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000114C0393960, 16 bytes long.
Data: < ¶8À > 90 B6 38 C0 14 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000114C038B690, 40 bytes long.
Data: <`99À PÎùÁ > 60 39 39 C0 14 01 00 00 50 CE F9 C1 14 01 00 00
{272} normal block at 0x00000114C0393A00, 16 bytes long.
Data: < H9À > 80 48 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000114C03942C0, 16 bytes long.
Data: <XH9À > 58 48 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000114C038D120, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x00000114C03941D0, 16 bytes long.
Data: <0H9À > 30 48 39 C0 14 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000114C0394830, 992 bytes long.
Data: <ÐA9À Ñ8À > D0 41 39 C0 14 01 00 00 20 D1 38 C0 14 01 00 00
{104} normal block at 0x00000114C038DC60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x00000114C03868C0, 16 bytes long.
Data: < ¹8À > A0 B9 38 C0 14 01 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x00000114C038B9A0, 40 bytes long.
Data: <Àh8À `Ü8À > C0 68 38 C0 14 01 00 00 60 DC 38 C0 14 01 00 00
{81} normal block at 0x00000114C0386F50, 16 bytes long.
Data: < êµý÷ > 80 EA B5 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x00000114C0386960, 16 bytes long.
Data: <@éµý÷ > 40 E9 B5 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000114C0386DC0, 16 bytes long.
Data: <øW²ý÷ > F8 57 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000114C0386A50, 16 bytes long.
Data: <ØW²ý÷ > D8 57 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000114C0386A00, 16 bytes long.
Data: <P ²ý÷ > 50 04 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000114C0387770, 16 bytes long.
Data: <0 ²ý÷ > 30 04 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000114C0387310, 16 bytes long.
Data: <à ²ý÷ > E0 02 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000114C03869B0, 16 bytes long.
Data: < ²ý÷ > 10 04 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000114C0387720, 16 bytes long.
Data: <p ²ý÷ > 70 04 B2 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000114C0386D70, 16 bytes long.
Data: < À°ý÷ > 18 C0 B0 FD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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