Task 38596017
| Name | TYK2_A03_A04_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1785_0 |
| Workunit | 31552114 |
| Created | 24 Mar 2026, 10:59:02 UTC |
| Sent | 24 Mar 2026, 10:59:07 UTC |
| Report deadline | 29 Mar 2026, 10:59:07 UTC |
| Received | 24 Mar 2026, 11:10:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 605313 |
| Run time | 1 min 35 sec |
| CPU time | 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,251.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 563.57 MB |
| Peak swap size | 9.58 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:14:02 (33804): wrapper (7.9.26016): starting
06:14:02 (33804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
06:14:04 (33804): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:14:04 (33804): 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
06:14:40 (33804): C:/Windows/system32/cmd.exe exited; CPU time 21.281250
06:14:40 (33804): app exit status: 0x16
06:14:40 (33804): 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: 864081 bytes.
Dumping objects ->
{3835215} normal block at 0x000001ECAFF4D8D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835204} normal block at 0x000001ECAFF4DEF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x000001ECAFF4E040, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835182} normal block at 0x000001ECAFF4D860, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000001ECAFF4D780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835140} normal block at 0x000001ECB1D7D180, 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) : {3835127} normal block at 0x000001ECAFF1B760, 8 bytes long.
Data: < ì¯ì > 00 00 EC AF EC 01 00 00
{3833969} normal block at 0x000001ECAFF1BCB0, 8 bytes long.
Data: < ëÿ¯ì > 10 EB FF AF EC 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001ECAFF16CF0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001ECAFF15A80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001ECAFF2A880, 16 bytes long.
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{299} normal block at 0x000001ECAFF2A970, 16 bytes long.
Data: < ²ò¯ì > 80 B2 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001ECAFF24CF0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001ECAFF2A6F0, 16 bytes long.
Data: <X²ò¯ì > 58 B2 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001ECAFF2AAB0, 16 bytes long.
Data: <0²ò¯ì > 30 B2 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001ECAFF29FC0, 16 bytes long.
Data: < ²ò¯ì > 08 B2 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001ECAFF2A6A0, 16 bytes long.
Data: <à±ò¯ì > E0 B1 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001ECAFF26290, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001ECAFF2A100, 16 bytes long.
Data: <H=ñ¯ì > 48 3D F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001ECAFF244B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001ECAFF2A4C0, 16 bytes long.
Data: < =ñ¯ì > 20 3D F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001ECAFF2AEC0, 16 bytes long.
Data: <ø<ñ¯ì > F8 3C F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001ECAFF2A470, 16 bytes long.
Data: <Ð<ñ¯ì > D0 3C F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001ECAFF2A1F0, 16 bytes long.
Data: <¨<ñ¯ì > A8 3C F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001ECAFF2A420, 16 bytes long.
Data: < <ñ¯ì > 80 3C F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001ECAFF2AC90, 16 bytes long.
Data: <X<ñ¯ì > 58 3C F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001ECAFF24D50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001ECAFF2A650, 16 bytes long.
Data: <0<ñ¯ì > 30 3C F1 AF EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001ECAFF13C30, 320 bytes long.
Data: <P¦ò¯ì PMò¯ì > 50 A6 F2 AF EC 01 00 00 50 4D F2 AF EC 01 00 00
{280} normal block at 0x000001ECAFF2AE70, 16 bytes long.
Data: <À±ò¯ì > C0 B1 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001ECAFF2A510, 16 bytes long.
Data: < ±ò¯ì > 98 B1 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001ECAFF240F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001ECAFF2AC40, 16 bytes long.
Data: <p±ò¯ì > 70 B1 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001ECAFF24AB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001ECAFF2A380, 16 bytes long.
Data: <¸°ò¯ì > B8 B0 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001ECAFF2ADD0, 16 bytes long.
Data: < °ò¯ì > 90 B0 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001ECAFF2ABF0, 16 bytes long.
Data: <h°ò¯ì > 68 B0 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001ECAFF2A2E0, 16 bytes long.
Data: <@°ò¯ì > 40 B0 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001ECAFF2A330, 16 bytes long.
Data: < °ò¯ì > 18 B0 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001ECAFF2A290, 16 bytes long.
Data: <ð¯ò¯ì > F0 AF F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001ECAFF2A600, 16 bytes long.
Data: < _ò¯ì > 10 5F F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001ECAFF25F10, 40 bytes long.
Data: < ¦ò¯ì Ñ×±ì > 00 A6 F2 AF EC 01 00 00 80 D1 D7 B1 EC 01 00 00
{266} normal block at 0x000001ECAFF2AA60, 16 bytes long.
Data: <Яò¯ì > D0 AF F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001ECAFF2A920, 16 bytes long.
Data: <¨¯ò¯ì > A8 AF F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001ECAFF24390, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001ECAFF2A790, 16 bytes long.
Data: < ¯ò¯ì > 80 AF F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001ECAFF2AF80, 992 bytes long.
Data: < §ò¯ì Cò¯ì > 90 A7 F2 AF EC 01 00 00 90 43 F2 AF EC 01 00 00
{98} normal block at 0x000001ECAFF246F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001ECAFF1B6C0, 16 bytes long.
Data: <Ð`ò¯ì > D0 60 F2 AF EC 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001ECAFF260D0, 40 bytes long.
Data: <À¶ñ¯ì ðFò¯ì > C0 B6 F1 AF EC 01 00 00 F0 46 F2 AF EC 01 00 00
{75} normal block at 0x000001ECAFF1BDA0, 16 bytes long.
Data: < êAý÷ > 80 EA 41 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001ECAFF1BC60, 16 bytes long.
Data: <@éAý÷ > 40 E9 41 FD F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001ECAFF1BBC0, 16 bytes long.
Data: <øW>ý÷ > F8 57 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001ECAFF1B4E0, 16 bytes long.
Data: <ØW>ý÷ > D8 57 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001ECAFF1B210, 16 bytes long.
Data: <P >ý÷ > 50 04 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001ECAFF1B670, 16 bytes long.
Data: <0 >ý÷ > 30 04 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001ECAFF1BAD0, 16 bytes long.
Data: <à >ý÷ > E0 02 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001ECAFF1B1C0, 16 bytes long.
Data: < >ý÷ > 10 04 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001ECAFF1B7B0, 16 bytes long.
Data: <p >ý÷ > 70 04 3E FD F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001ECAFF1BB70, 16 bytes long.
Data: < À<ý÷ > 18 C0 3C FD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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