Task 38596209
| Name | TYK2_A12_A05_r0_5-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND3636_2 |
| Workunit | 31552200 |
| Created | 24 Mar 2026, 11:13:08 UTC |
| Sent | 24 Mar 2026, 11:13:12 UTC |
| Report deadline | 29 Mar 2026, 11:13:12 UTC |
| Received | 24 Mar 2026, 11:15:44 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629116 |
| Run time | 1 min 11 sec |
| CPU time | 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,032.73 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 594.90 MB |
| Peak swap size | 6.53 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>
19:14:04 (7780): wrapper (7.9.26016): starting
19:14:04 (7780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A05_0.pdb
QB_A12_A05_0.xml
QB_A12_A05.inpcrd
QB_A12_A05_input.yaml
QB_A12_A05.pdb
QB_A12_A05.prmtop
QB_A12_A05_sys.xml
run.bat
run.sh
19:14:05 (7780): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:14:05 (7780): 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
19:14:32 (7780): C:/Windows/system32/cmd.exe exited; CPU time 12.781250
19:14:32 (7780): app exit status: 0x16
19:14:32 (7780): 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: 442533 bytes.
Dumping objects ->
{3835634} normal block at 0x000001AA16F6D510, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835623} normal block at 0x000001AA16F6C630, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835612} normal block at 0x000001AA16F6D190, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835601} normal block at 0x000001AA16F6D2E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835590} normal block at 0x000001AA16F6D430, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835559} normal block at 0x000001AA18FF4C50, 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) : {3835546} normal block at 0x000001AA16F3EB80, 8 bytes long.
Data: < G ª > 00 00 47 17 AA 01 00 00
{3834097} normal block at 0x000001AA16F3E9F0, 8 bytes long.
Data: < Pÿ ª > 90 50 FF 18 AA 01 00 00
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001AA16F31850, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x000001AA16F33340, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{306} normal block at 0x000001AA16F475F0, 16 bytes long.
Data: <h{ô ª > 68 7B F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001AA16F47550, 16 bytes long.
Data: <@{ô ª > 40 7B F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001AA16F40950, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{303} normal block at 0x000001AA16F47140, 16 bytes long.
Data: < {ô ª > 18 7B F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001AA16F469C0, 16 bytes long.
Data: <ðzô ª > F0 7A F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001AA16F476E0, 16 bytes long.
Data: <Èzô ª > C8 7A F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001AA16F47460, 16 bytes long.
Data: < zô ª > A0 7A F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001AA16F45100, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{298} normal block at 0x000001AA16F473C0, 16 bytes long.
Data: < þò ª > 18 FE F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001AA16F405F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{296} normal block at 0x000001AA16F46EC0, 16 bytes long.
Data: <ðýò ª > F0 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001AA16F47370, 16 bytes long.
Data: <Èýò ª > C8 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001AA16F46C40, 16 bytes long.
Data: < ýò ª > A0 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001AA16F475A0, 16 bytes long.
Data: <xýò ª > 78 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001AA16F470F0, 16 bytes long.
Data: <Pýò ª > 50 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001AA16F47230, 16 bytes long.
Data: <(ýò ª > 28 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001AA16F40590, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{288} normal block at 0x000001AA16F47190, 16 bytes long.
Data: < ýò ª > 00 FD F2 16 AA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001AA16F2FD00, 320 bytes long.
Data: < qô ª ô ª > 90 71 F4 16 AA 01 00 00 90 05 F4 16 AA 01 00 00
{286} normal block at 0x000001AA16F472D0, 16 bytes long.
Data: < zô ª > 80 7A F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001AA16F46B00, 16 bytes long.
Data: <Xzô ª > 58 7A F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001AA16F408F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{283} normal block at 0x000001AA16F47500, 16 bytes long.
Data: <0zô ª > 30 7A F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001AA16F40530, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{281} normal block at 0x000001AA16F46920, 16 bytes long.
Data: <xyô ª > 78 79 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001AA16F47780, 16 bytes long.
Data: <Pyô ª > 50 79 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001AA16F468D0, 16 bytes long.
Data: <(yô ª > 28 79 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001AA16F46DD0, 16 bytes long.
Data: < yô ª > 00 79 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001AA16F471E0, 16 bytes long.
Data: <Øxô ª > D8 78 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001AA16F46F10, 16 bytes long.
Data: <°xô ª > B0 78 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001AA16F47730, 16 bytes long.
Data: <ÐNô ª > D0 4E F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001AA16F44ED0, 40 bytes long.
Data: <0wô ª PLÿ ª > 30 77 F4 16 AA 01 00 00 50 4C FF 18 AA 01 00 00
{272} normal block at 0x000001AA16F46BF0, 16 bytes long.
Data: < xô ª > 90 78 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001AA16F46BA0, 16 bytes long.
Data: <hxô ª > 68 78 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001AA16F40E90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{269} normal block at 0x000001AA16F46880, 16 bytes long.
Data: <@xô ª > 40 78 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001AA16F47840, 992 bytes long.
Data: < hô ª ô ª > 80 68 F4 16 AA 01 00 00 90 0E F4 16 AA 01 00 00
{104} normal block at 0x000001AA16F40A10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{103} normal block at 0x000001AA16F3E5E0, 16 bytes long.
Data: <0Sô ª > 30 53 F4 16 AA 01 00 00 00 00 00 00 00 00 00 00
{102} normal block at 0x000001AA16F45330, 40 bytes long.
Data: <àåó ª ô ª > E0 E5 F3 16 AA 01 00 00 10 0A F4 16 AA 01 00 00
{79} normal block at 0x000001AA16F3E3B0, 16 bytes long.
Data: < êNXö > 80 EA 4E 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001AA16F3E130, 16 bytes long.
Data: <@éNXö > 40 E9 4E 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001AA16F3EE50, 16 bytes long.
Data: <øWKXö > F8 57 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001AA16F3ED10, 16 bytes long.
Data: <ØWKXö > D8 57 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001AA16F3E2C0, 16 bytes long.
Data: <P KXö > 50 04 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001AA16F3EEF0, 16 bytes long.
Data: <0 KXö > 30 04 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001AA16F3E360, 16 bytes long.
Data: <à KXö > E0 02 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001AA16F3EE00, 16 bytes long.
Data: < KXö > 10 04 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001AA16F3E270, 16 bytes long.
Data: <p KXö > 70 04 4B 58 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001AA16F3EDB0, 16 bytes long.
Data: < ÀIXö > 18 C0 49 58 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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