Task 38596220
| Name | TYK2_A11_A08_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND2693_3 |
| Workunit | 31552190 |
| Created | 24 Mar 2026, 11:14:44 UTC |
| Sent | 24 Mar 2026, 11:14:47 UTC |
| Report deadline | 29 Mar 2026, 11:14:47 UTC |
| Received | 24 Mar 2026, 11:33:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 577959 |
| Run time | 2 min 16 sec |
| CPU time | 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,958.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 561.53 MB |
| Peak swap size | 6.67 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:29:39 (6160): wrapper (7.9.26016): starting
07:29:39 (6160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
07:29:41 (6160): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:29:41 (6160): 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
07:30:56 (6160): C:/Windows/system32/cmd.exe exited; CPU time 57.875000
07:30:56 (6160): app exit status: 0x16
07:30:56 (6160): 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: 886667 bytes.
Dumping objects ->
{3835223} normal block at 0x0000029688070A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835212} normal block at 0x0000029688071480, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x00000296880708B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835190} normal block at 0x00000296880712C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835179} normal block at 0x00000296880707D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835148} normal block at 0x000002968814B630, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835137} normal block at 0x00000296881AD640, 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) : {3835134} normal block at 0x0000029686616A10, 8 bytes long.
Data: < [†– > 00 00 5B 86 96 02 00 00
{3834530} normal block at 0x00000296881ACE00, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833949} normal block at 0x0000029686616BA0, 8 bytes long.
Data: <P\h†– > 50 5C 68 86 96 02 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000029686620250, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000029686605D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x00000296866218D0, 16 bytes long.
Data: <X7b†– > 58 37 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029686621880, 16 bytes long.
Data: <07b†– > 30 37 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002968661D310, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x0000029686621F10, 16 bytes long.
Data: < 7b†– > 08 37 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029686621E70, 16 bytes long.
Data: <à6b†– > E0 36 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029686621740, 16 bytes long.
Data: <¸6b†– > B8 36 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000296866211A0, 16 bytes long.
Data: < 6b†– > 90 36 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002968661B6D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x0000029686621E20, 16 bytes long.
Data: <¸\`†– > B8 5C 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002968661CBF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x00000296866216F0, 16 bytes long.
Data: < \`†– > 90 5C 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000296866217E0, 16 bytes long.
Data: <h\`†– > 68 5C 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000029686621D80, 16 bytes long.
Data: <@\`†– > 40 5C 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029686621330, 16 bytes long.
Data: < \`†– > 18 5C 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029686621830, 16 bytes long.
Data: <ð[`†– > F0 5B 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029686621600, 16 bytes long.
Data: <È[`†– > C8 5B 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002968661D130, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x0000029686621290, 16 bytes long.
Data: < [`†– > A0 5B 60 86 96 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000029686605BA0, 320 bytes long.
Data: < b†– 0Ña†– > 90 12 62 86 96 02 00 00 30 D1 61 86 96 02 00 00
{270} normal block at 0x00000296866219C0, 16 bytes long.
Data: <p6b†– > 70 36 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029686621EC0, 16 bytes long.
Data: <H6b†– > 48 36 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002968661CAD0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x0000029686621FB0, 16 bytes long.
Data: < 6b†– > 20 36 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002968661D670, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x0000029686621DD0, 16 bytes long.
Data: <h5b†– > 68 35 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029686621CE0, 16 bytes long.
Data: <@5b†– > 40 35 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000296866210B0, 16 bytes long.
Data: < 5b†– > 18 35 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000029686621D30, 16 bytes long.
Data: <ð4b†– > F0 34 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000296866213D0, 16 bytes long.
Data: <È4b†– > C8 34 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000029686621100, 16 bytes long.
Data: < 4b†– > A0 34 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000029686621C90, 16 bytes long.
Data: <à²a†– > E0 B2 61 86 96 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002968661B2E0, 40 bytes long.
Data: < b†– 0¶ – > 90 1C 62 86 96 02 00 00 30 B6 14 88 96 02 00 00
{256} normal block at 0x0000029686621060, 16 bytes long.
Data: < 4b†– > 80 34 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000296866215B0, 16 bytes long.
Data: <X4b†– > 58 34 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002968661D2B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x00000296866216A0, 16 bytes long.
Data: <04b†– > 30 34 62 86 96 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x0000029686623430, 992 bytes long.
Data: <  b†– °Òa†– > A0 16 62 86 96 02 00 00 B0 D2 61 86 96 02 00 00
{88} normal block at 0x000002968661D010, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x00000296866171E0, 16 bytes long.
Data: <À³a†– > C0 B3 61 86 96 02 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000002968661B3C0, 40 bytes long.
Data: <àqa†– Ða†– > E0 71 61 86 96 02 00 00 10 D0 61 86 96 02 00 00
{65} normal block at 0x0000029686617140, 16 bytes long.
Data: < ê„­÷ > 80 EA 84 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000296866169C0, 16 bytes long.
Data: <@é„­÷ > 40 E9 84 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000296866170A0, 16 bytes long.
Data: <øW ­÷ > F8 57 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000029686616970, 16 bytes long.
Data: <ØW ­÷ > D8 57 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000296866172D0, 16 bytes long.
Data: <P ­÷ > 50 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000029686617050, 16 bytes long.
Data: <0 ­÷ > 30 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000296866170F0, 16 bytes long.
Data: <à ­÷ > E0 02 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000029686617000, 16 bytes long.
Data: < ­÷ > 10 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000029686616600, 16 bytes long.
Data: <p ­÷ > 70 04 81 AD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000029686616FB0, 16 bytes long.
Data: < À ­÷ > 18 C0 7F AD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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