Task 38621174
| Name | TYK2_A15_A07_r0_2-QUICO_ATM_OpenFF_TYK2-2-6-RND9844_1 |
| Workunit | 31562769 |
| Created | 20 Apr 2026, 2:46:36 UTC |
| Sent | 20 Apr 2026, 2:46:40 UTC |
| Report deadline | 25 Apr 2026, 2:46:40 UTC |
| Received | 20 Apr 2026, 5:36:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649774 |
| Run time | 2 hours 47 min 22 sec |
| CPU time | 2 hours 41 min 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 20,852.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 664.57 MB |
| Peak swap size | 6.86 GB |
| Peak disk usage | 3.56 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>
20:47:27 (2848): wrapper (7.9.26016): starting
20:47:27 (2848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A07_0.pdb
QB_A15_A07_0.xml
QB_A15_A07.inpcrd
QB_A15_A07_input.yaml
QB_A15_A07.pdb
QB_A15_A07.prmtop
QB_A15_A07_sys.xml
run.bat
run.sh
20:47:28 (2848): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:47:28 (2848): 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
23:34:31 (2848): C:/Windows/system32/cmd.exe exited; CPU time 9707.375000
23:34:31 (2848): app exit status: 0x16
23:34:31 (2848): 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: 130447593 bytes.
Dumping objects ->
{3835592} normal block at 0x000001D008E35E60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835581} normal block at 0x000001D0071A72A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835570} normal block at 0x000001D0071A7230, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835559} normal block at 0x000001D0071A7000, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000001D0071A6F90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835517} normal block at 0x000001D008DA7C90, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835506} normal block at 0x000001D008DC0820, 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) : {3835503} normal block at 0x000001D00719F490, 8 bytes long.
Data: < O Ð > 00 00 4F 07 D0 01 00 00
{3834709} normal block at 0x000001D008DC0E50, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833957} normal block at 0x000001D00719F670, 8 bytes long.
Data: <`Xà Ð > 60 58 E0 08 D0 01 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D0071933A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001D007194150, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000001D0071A7D70, 16 bytes long.
Data: <è‡ Ð > E8 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D0071A7AA0, 16 bytes long.
Data: <À‡ Ð > C0 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D0071A2140, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000001D0071A78C0, 16 bytes long.
Data: < ‡ Ð > 98 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001D0071A7B90, 16 bytes long.
Data: <p‡ Ð > 70 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D0071A8090, 16 bytes long.
Data: <H‡ Ð > 48 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D0071A7A50, 16 bytes long.
Data: < ‡ Ð > 20 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D0071A6CF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000001D0071A8400, 16 bytes long.
Data: < Ð > 08 11 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D0071A2020, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000001D0071A75A0, 16 bytes long.
Data: <à Ð > E0 10 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D0071A7F50, 16 bytes long.
Data: <¸ Ð > B8 10 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D0071A7820, 16 bytes long.
Data: < Ð > 90 10 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D0071A77D0, 16 bytes long.
Data: <h Ð > 68 10 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D0071A7500, 16 bytes long.
Data: <@ Ð > 40 10 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D0071A8310, 16 bytes long.
Data: < Ð > 18 10 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D0071A15A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000001D0071A8270, 16 bytes long.
Data: <ð Ð > F0 0F 19 07 D0 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001D007190FF0, 320 bytes long.
Data: <p‚ Ð   Ð > 70 82 1A 07 D0 01 00 00 A0 15 1A 07 D0 01 00 00
{274} normal block at 0x000001D0071A8130, 16 bytes long.
Data: < ‡ Ð > 00 87 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001D0071A7A00, 16 bytes long.
Data: <؆ Р> D8 86 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D0071A14E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000001D0071A79B0, 16 bytes long.
Data: <°† Ð > B0 86 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D0071A2260, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000001D0071A7780, 16 bytes long.
Data: <ø… Ð > F8 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D0071A83B0, 16 bytes long.
Data: <Ð… Ð > D0 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D0071A7690, 16 bytes long.
Data: <¨… Ð > A8 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D0071A8220, 16 bytes long.
Data: < … Ð > 80 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D0071A80E0, 16 bytes long.
Data: <X… Ð > 58 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D0071A7960, 16 bytes long.
Data: <0… Ð > 30 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D0071A7910, 16 bytes long.
Data: <ðs Ð > F0 73 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D0071A73F0, 40 bytes long.
Data: < y Ð |Ú Ð > 10 79 1A 07 D0 01 00 00 90 7C DA 08 D0 01 00 00
{260} normal block at 0x000001D0071A7640, 16 bytes long.
Data: < … Ð > 10 85 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001D0071A8360, 16 bytes long.
Data: <è„ Ð > E8 84 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D0071A1FC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000001D0071A76E0, 16 bytes long.
Data: <À„ Ð > C0 84 1A 07 D0 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001D0071A84C0, 992 bytes long.
Data: <àv Ð À Ð > E0 76 1A 07 D0 01 00 00 C0 1F 1A 07 D0 01 00 00
{92} normal block at 0x000001D0071A1600, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001D00719F440, 16 bytes long.
Data: <°È Ð > B0 C8 18 07 D0 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000001D00718C8B0, 40 bytes long.
Data: <@ô Ð Ð > 40 F4 19 07 D0 01 00 00 00 16 1A 07 D0 01 00 00
{69} normal block at 0x000001D00719FDA0, 16 bytes long.
Data: < êé ö > 80 EA E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D00719FD00, 16 bytes long.
Data: <@éé ö > 40 E9 E9 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D00719FF30, 16 bytes long.
Data: <øWæ ö > F8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D00719F710, 16 bytes long.
Data: <ØWæ ö > D8 57 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D00719FCB0, 16 bytes long.
Data: <P æ ö > 50 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D00719FA30, 16 bytes long.
Data: <0 æ ö > 30 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D00719F2B0, 16 bytes long.
Data: <à æ ö > E0 02 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D00719F3A0, 16 bytes long.
Data: < æ ö > 10 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D00719F940, 16 bytes long.
Data: <p æ ö > 70 04 E6 11 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D00719FC10, 16 bytes long.
Data: < Àä ö > 18 C0 E4 11 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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