Task 38596057
| Name | TYK2_A08_A06_r0_2-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND9900_0 |
| Workunit | 31552152 |
| Created | 24 Mar 2026, 11:00:47 UTC |
| Sent | 24 Mar 2026, 11:00:53 UTC |
| Report deadline | 29 Mar 2026, 11:00:53 UTC |
| Received | 24 Mar 2026, 11:14:56 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642293 |
| Run time | 4 min 47 sec |
| CPU time | 1 min 25 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,153.08 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 549.86 MB |
| Peak swap size | 12.63 GB |
| Peak disk usage | 2.78 GB |
Stderr output
<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
(unknown error) - exit code 195 (0xc3)</message>
<stderr_txt>
12:11:25 (69592): wrapper (7.9.26016): starting
12:11:25 (69592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
12:11:29 (69592): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:11:29 (69592): 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\22\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\22\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\22\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\22\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\22\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\22\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\22\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
12:13:31 (69592): C:/Windows/system32/cmd.exe exited; CPU time 85.109375
12:13:31 (69592): app exit status: 0x16
12:13:31 (69592): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 2732755 bytes.
Dumping objects ->
{3835317} normal block at 0x00000196D159D470, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835306} normal block at 0x00000196D159DE10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835295} normal block at 0x00000196D159D5C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835284} normal block at 0x00000196D159DD30, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835273} normal block at 0x00000196D159D8D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835242} normal block at 0x00000196D337A620, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x00000196D15D2380, 140 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) : {3835228} normal block at 0x00000196D156F1A0, 8 bytes long.
Data: < ¸Ñ– > 00 00 B8 D1 96 01 00 00
{3834586} normal block at 0x00000196D15D1EA0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833971} normal block at 0x00000196D156EC50, 8 bytes long.
Data: <p—=Ó– > 70 97 3D D3 96 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000196D1566290, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000196D1565AB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x00000196D157A330, 16 bytes long.
Data: <H®WÑ– > 48 AE 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000196D157AA60, 16 bytes long.
Data: < ®WÑ– > 20 AE 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000196D1573AD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x00000196D1579CF0, 16 bytes long.
Data: <ø­WÑ– > F8 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000196D157A470, 16 bytes long.
Data: <ЭWі > D0 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000196D157A6F0, 16 bytes long.
Data: <¨­WÑ– > A8 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000196D157A2E0, 16 bytes long.
Data: < ­WÑ– > 80 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000196D1575C60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x00000196D1579C00, 16 bytes long.
Data: < WWÑ– > 88 57 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000196D1574310, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x00000196D157A150, 16 bytes long.
Data: <`WWÑ– > 60 57 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000196D157A240, 16 bytes long.
Data: <8WWÑ– > 38 57 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000196D157AA10, 16 bytes long.
Data: < WWÑ– > 10 57 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000196D1579BB0, 16 bytes long.
Data: <èVWÑ– > E8 56 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000196D157A560, 16 bytes long.
Data: <ÀVWÑ– > C0 56 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000196D157A650, 16 bytes long.
Data: < VWÑ– > 98 56 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000196D1573FB0, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{283} normal block at 0x00000196D157A290, 16 bytes long.
Data: <pVWÑ– > 70 56 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000196D1575670, 320 bytes long.
Data: < WÑ– °?WÑ– > 90 A2 57 D1 96 01 00 00 B0 3F 57 D1 96 01 00 00
{281} normal block at 0x00000196D157A920, 16 bytes long.
Data: <`­WÑ– > 60 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000196D157A7E0, 16 bytes long.
Data: <8­WÑ– > 38 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000196D15745B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x00000196D157A3D0, 16 bytes long.
Data: < ­WÑ– > 10 AD 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000196D1573E90, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x00000196D157A510, 16 bytes long.
Data: <X¬WÑ– > 58 AC 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000196D157A1F0, 16 bytes long.
Data: <0¬WÑ– > 30 AC 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000196D157A830, 16 bytes long.
Data: < ¬WÑ– > 08 AC 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000196D1579DE0, 16 bytes long.
Data: <à«WÑ– > E0 AB 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000196D157A100, 16 bytes long.
Data: <¸«WÑ– > B8 AB 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000196D157A600, 16 bytes long.
Data: < «WÑ– > 90 AB 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000196D1579F20, 16 bytes long.
Data: <ð[WÑ– > F0 5B 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000196D1575BF0, 40 bytes long.
Data: < ŸWÑ– ¦7Ó– > 20 9F 57 D1 96 01 00 00 20 A6 37 D3 96 01 00 00
{267} normal block at 0x00000196D1579F70, 16 bytes long.
Data: <p«WÑ– > 70 AB 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000196D157A6A0, 16 bytes long.
Data: <H«WÑ– > 48 AB 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000196D1573D70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x00000196D1579D90, 16 bytes long.
Data: < «WÑ– > 20 AB 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000196D157AB20, 992 bytes long.
Data: < WÑ– p=WÑ– > 90 9D 57 D1 96 01 00 00 70 3D 57 D1 96 01 00 00
{99} normal block at 0x00000196D1573DD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x00000196D156ECF0, 16 bytes long.
Data: <àXWÑ– > E0 58 57 D1 96 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x00000196D15758E0, 40 bytes long.
Data: <ðìVÑ– Ð=WÑ– > F0 EC 56 D1 96 01 00 00 D0 3D 57 D1 96 01 00 00
{76} normal block at 0x00000196D156EBB0, 16 bytes long.
Data: < êš ÷ > 80 EA 9A 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000196D156F9C0, 16 bytes long.
Data: <@éš ÷ > 40 E9 9A 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000196D156F150, 16 bytes long.
Data: <øW— ÷ > F8 57 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000196D156F970, 16 bytes long.
Data: <ØW— ÷ > D8 57 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000196D156F470, 16 bytes long.
Data: <P — ÷ > 50 04 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000196D156EFC0, 16 bytes long.
Data: <0 — ÷ > 30 04 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000196D156F3D0, 16 bytes long.
Data: <à — ÷ > E0 02 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000196D156F100, 16 bytes long.
Data: < — ÷ > 10 04 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000196D156F740, 16 bytes long.
Data: <p — ÷ > 70 04 97 12 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000196D156F420, 16 bytes long.
Data: < À• ÷ > 18 C0 95 12 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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