Task 38596177
| Name | TYK2_A04_A02_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6731_1 |
| Workunit | 31552120 |
| Created | 24 Mar 2026, 11:10:38 UTC |
| Sent | 24 Mar 2026, 11:10:43 UTC |
| Report deadline | 29 Mar 2026, 11:10:43 UTC |
| Received | 24 Mar 2026, 11:29:09 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 26 sec |
| CPU time | 22 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 | 531.75 MB |
| Peak swap size | 9.47 GB |
| Peak disk usage | 2.78 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>
06:31:59 (35588): wrapper (7.9.26016): starting
06:31:59 (35588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A02_0.pdb
QB_A04_A02_0.xml
QB_A04_A02.inpcrd
QB_A04_A02_input.yaml
QB_A04_A02.pdb
QB_A04_A02.prmtop
QB_A04_A02_sys.xml
run.bat
run.sh
06:32:00 (35588): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:32:00 (35588): 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
06:32:35 (35588): C:/Windows/system32/cmd.exe exited; CPU time 22.343750
06:32:35 (35588): app exit status: 0x16
06:32:35 (35588): 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: 865843 bytes.
Dumping objects ->
{3835215} normal block at 0x0000019382535170, 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 0x0000019382534840, 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 0x0000019382534760, 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 0x0000019382534B50, 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 0x0000019380794FA0, 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 0x00000193824D7880, 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 0x000001938078AA00, 8 bytes long.
Data: < v “ > 00 00 76 80 93 01 00 00
{3833969} normal block at 0x000001938078A230, 8 bytes long.
Data: <àßw “ > E0 DF 77 80 93 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000193807818D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000019380782D30, 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 0x0000019380796850, 16 bytes long.
Data: <èzy “ > E8 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000193807968A0, 16 bytes long.
Data: <Àzy “ > C0 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000019380790410, 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 0x0000019380796C60, 16 bytes long.
Data: < zy “ > 98 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000019380796BC0, 16 bytes long.
Data: <pzy “ > 70 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000019380796F30, 16 bytes long.
Data: <Hzy “ > 48 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000019380796940, 16 bytes long.
Data: < zy “ > 20 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000019380794C20, 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 0x0000019380796B70, 16 bytes long.
Data: <8ûw “ > 38 FB 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000193807901D0, 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 0x0000019380797570, 16 bytes long.
Data: < ûw “ > 10 FB 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000019380796CB0, 16 bytes long.
Data: <èúw “ > E8 FA 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000019380796B20, 16 bytes long.
Data: <Àúw “ > C0 FA 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000193807968F0, 16 bytes long.
Data: < úw “ > 98 FA 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000193807971B0, 16 bytes long.
Data: <púw “ > 70 FA 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000193807975C0, 16 bytes long.
Data: <Húw “ > 48 FA 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000019380790770, 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 0x00000193807970C0, 16 bytes long.
Data: < úw “ > 20 FA 77 80 93 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001938077FA20, 320 bytes long.
Data: <Àpy “ p y “ > C0 70 79 80 93 01 00 00 70 07 79 80 93 01 00 00
{280} normal block at 0x0000019380797160, 16 bytes long.
Data: < zy “ > 00 7A 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000019380797700, 16 bytes long.
Data: <Øyy “ > D8 79 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000019380790650, 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 0x0000019380796AD0, 16 bytes long.
Data: <°yy “ > B0 79 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000019380790D70, 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 0x0000019380796EE0, 16 bytes long.
Data: <øxy “ > F8 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000019380796D00, 16 bytes long.
Data: <Ðxy “ > D0 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000019380797020, 16 bytes long.
Data: <¨xy “ > A8 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000019380796990, 16 bytes long.
Data: < xy “ > 80 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000019380797750, 16 bytes long.
Data: <Xxy “ > 58 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000019380796E40, 16 bytes long.
Data: <0xy “ > 30 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000019380796A80, 16 bytes long.
Data: <ðPy “ > F0 50 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000193807950F0, 40 bytes long.
Data: < jy “ xM‚“ > 80 6A 79 80 93 01 00 00 80 78 4D 82 93 01 00 00
{266} normal block at 0x0000019380797430, 16 bytes long.
Data: < xy “ > 10 78 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000019380797480, 16 bytes long.
Data: <èwy “ > E8 77 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000019380790BF0, 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 0x0000019380797610, 16 bytes long.
Data: <Àwy “ > C0 77 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000193807977C0, 992 bytes long.
Data: < vy “ ð y “ > 10 76 79 80 93 01 00 00 F0 0B 79 80 93 01 00 00
{98} normal block at 0x0000019380790EF0, 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 0x000001938078A190, 16 bytes long.
Data: < Py “ > 10 50 79 80 93 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000019380795010, 40 bytes long.
Data: < ¡x “ ð y “ > 90 A1 78 80 93 01 00 00 F0 0E 79 80 93 01 00 00
{75} normal block at 0x000001938078A820, 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 0x000001938078A730, 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 0x000001938078A870, 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 0x000001938078A6E0, 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 0x000001938078A5F0, 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 0x000001938078A9B0, 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 0x000001938078A5A0, 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 0x000001938078A4B0, 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 0x000001938078A550, 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 0x0000019380789F60, 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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