Task 38596222
| Name | TYK2_A09_A05_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6331_2 |
| Workunit | 31552174 |
| Created | 24 Mar 2026, 11:14:54 UTC |
| Sent | 24 Mar 2026, 11:15:00 UTC |
| Report deadline | 29 Mar 2026, 11:15:00 UTC |
| Received | 24 Mar 2026, 11:20:49 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631655 |
| Run time | 1 min 57 sec |
| CPU time | 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,809.10 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 520.86 MB |
| Peak swap size | 2.69 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
06:18:42 (8032): wrapper (7.9.26016): starting
06:18:42 (8032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A05_0.pdb
QB_A09_A05_0.xml
QB_A09_A05.inpcrd
QB_A09_A05_input.yaml
QB_A09_A05.pdb
QB_A09_A05.prmtop
QB_A09_A05_sys.xml
run.bat
run.sh
06:18:44 (8032): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:18:44 (8032): 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
06:19:35 (8032): C:/Windows/system32/cmd.exe exited; CPU time 25.484375
06:19:35 (8032): app exit status: 0x16
06:19:35 (8032): 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: 618599 bytes.
Dumping objects ->
{3835216} normal block at 0x000001B953661170, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835205} normal block at 0x000001B953661090, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835194} normal block at 0x000001B953660BC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835183} normal block at 0x000001B953660DF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835172} normal block at 0x000001B953660FB0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835141} normal block at 0x000001B95370EE70, 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) : {3835128} normal block at 0x000001B951C4B050, 8 bytes long.
Data: < ÂQ¹ > 00 00 C2 51 B9 01 00 00
{3833951} normal block at 0x000001B951C4B2D0, 8 bytes long.
Data: < ÚÃQ¹ > 80 DA C3 51 B9 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001B951C44320, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B951C44B80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001B951C56F40, 16 bytes long.
Data: <xsÅQ¹ > 78 73 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B951C56EF0, 16 bytes long.
Data: <PsÅQ¹ > 50 73 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B951C52020, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001B951C56630, 16 bytes long.
Data: <(sÅQ¹ > 28 73 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B951C56310, 16 bytes long.
Data: < sÅQ¹ > 00 73 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B951C56EA0, 16 bytes long.
Data: <ØrÅQ¹ > D8 72 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B951C56E50, 16 bytes long.
Data: <°rÅQ¹ > B0 72 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B951C50360, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001B951C56E00, 16 bytes long.
Data: <è"ÄQ¹ > E8 22 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B951C52500, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001B951C56C20, 16 bytes long.
Data: <À"ÄQ¹ > C0 22 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B951C56400, 16 bytes long.
Data: < "ÄQ¹ > 98 22 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B951C56270, 16 bytes long.
Data: <p"ÄQ¹ > 70 22 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B951C56C70, 16 bytes long.
Data: <H"ÄQ¹ > 48 22 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B951C56BD0, 16 bytes long.
Data: < "ÄQ¹ > 20 22 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B951C56B30, 16 bytes long.
Data: <ø!ÄQ¹ > F8 21 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B951C51C60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001B951C56DB0, 16 bytes long.
Data: <Ð!ÄQ¹ > D0 21 C4 51 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B951C421D0, 320 bytes long.
Data: <°mÅQ¹ ` ÅQ¹ > B0 6D C5 51 B9 01 00 00 60 1C C5 51 B9 01 00 00
{271} normal block at 0x000001B951C56130, 16 bytes long.
Data: < rÅQ¹ > 90 72 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B951C56A90, 16 bytes long.
Data: <hrÅQ¹ > 68 72 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B951C52140, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001B951C56720, 16 bytes long.
Data: <@rÅQ¹ > 40 72 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001B951C51FC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001B951C56A40, 16 bytes long.
Data: < qÅQ¹ > 88 71 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B951C568B0, 16 bytes long.
Data: <`qÅQ¹ > 60 71 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B951C56D60, 16 bytes long.
Data: <8qÅQ¹ > 38 71 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B951C565E0, 16 bytes long.
Data: < qÅQ¹ > 10 71 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B951C56360, 16 bytes long.
Data: <èpÅQ¹ > E8 70 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B951C56AE0, 16 bytes long.
Data: <ÀpÅQ¹ > C0 70 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B951C56590, 16 bytes long.
Data: < ÅQ¹ > 10 02 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B951C50210, 40 bytes long.
Data: < eÅQ¹ pîpS¹ > 90 65 C5 51 B9 01 00 00 70 EE 70 53 B9 01 00 00
{257} normal block at 0x000001B951C563B0, 16 bytes long.
Data: < pÅQ¹ > A0 70 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B951C560E0, 16 bytes long.
Data: <xpÅQ¹ > 78 70 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B951C51F60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001B951C56FE0, 16 bytes long.
Data: <PpÅQ¹ > 50 70 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001B951C57050, 992 bytes long.
Data: <àoÅQ¹ ` ÅQ¹ > E0 6F C5 51 B9 01 00 00 60 1F C5 51 B9 01 00 00
{89} normal block at 0x000001B951C516C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001B951C4B730, 16 bytes long.
Data: <0 ÅQ¹ > 30 08 C5 51 B9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001B951C50830, 40 bytes long.
Data: <0·ÄQ¹ À ÅQ¹ > 30 B7 C4 51 B9 01 00 00 C0 16 C5 51 B9 01 00 00
{66} normal block at 0x000001B951C4B190, 16 bytes long.
Data: < ê*rö > 80 EA 2A 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B951C4B280, 16 bytes long.
Data: <@é*rö > 40 E9 2A 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B951C4B000, 16 bytes long.
Data: <øW'rö > F8 57 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B951C4BC80, 16 bytes long.
Data: <ØW'rö > D8 57 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B951C4B960, 16 bytes long.
Data: <P 'rö > 50 04 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B951C4AF60, 16 bytes long.
Data: <0 'rö > 30 04 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B951C4B410, 16 bytes long.
Data: <à 'rö > E0 02 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B951C4B9B0, 16 bytes long.
Data: < 'rö > 10 04 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B951C4B690, 16 bytes long.
Data: <p 'rö > 70 04 27 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B951C4B230, 16 bytes long.
Data: < À%rö > 18 C0 25 72 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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