Task 38601515
| Name | JNK1_A14_A16_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1-4-6-RND5916_0 |
| Workunit | 31556059 |
| Created | 9 Apr 2026, 14:28:22 UTC |
| Sent | 9 Apr 2026, 14:28:35 UTC |
| Report deadline | 14 Apr 2026, 14:28:35 UTC |
| Received | 9 Apr 2026, 20:44:31 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 644675 |
| Run time | 44 min 21 sec |
| CPU time | 44 min 21 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,780.30 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.36 MB |
| Peak swap size | 9.98 GB |
| Peak disk usage | 3.03 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>
15:59:53 (38860): wrapper (7.9.26016): starting
15:59:53 (38860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A16_0.pdb
QB_A14_A16_0.xml
QB_A14_A16.inpcrd
QB_A14_A16_input.yaml
QB_A14_A16.pdb
QB_A14_A16.prmtop
QB_A14_A16_sys.xml
run.bat
run.sh
15:59:54 (38860): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:59:54 (38860): 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
16:42:40 (38860): C:/Windows/system32/cmd.exe exited; CPU time 2661.671875
16:42:40 (38860): app exit status: 0x16
16:42:40 (38860): 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: 43057023 bytes.
Dumping objects ->
{3835593} normal block at 0x000001CB4DE72350, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835582} normal block at 0x000001CB4DE71EF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835571} normal block at 0x000001CB4DE71BE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835560} normal block at 0x000001CB4DE71E80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000001CB4DE72190, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835518} normal block at 0x000001CB4DE9DF10, 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) : {3835505} normal block at 0x000001CB4C16D720, 8 bytes long.
Data: < zLË > 00 00 7A 4C CB 01 00 00
{3833965} normal block at 0x000001CB4C16E080, 8 bytes long.
Data: <ÀÚ LË > C0 DA 15 4C CB 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001CB4C161380, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001CB4C161F70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001CB4C176D80, 16 bytes long.
Data: <È LË > C8 7F 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001CB4C177870, 16 bytes long.
Data: <  LË > A0 7F 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001CB4C170500, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001CB4C177B90, 16 bytes long.
Data: <x LË > 78 7F 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CB4C177280, 16 bytes long.
Data: <P LË > 50 7F 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CB4C1774B0, 16 bytes long.
Data: <( LË > 28 7F 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CB4C177230, 16 bytes long.
Data: < LË > 00 7F 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CB4C174400, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001CB4C177050, 16 bytes long.
Data: <èõ LË > E8 F5 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001CB4C16FEA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001CB4C177410, 16 bytes long.
Data: <Àõ LË > C0 F5 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CB4C177000, 16 bytes long.
Data: < õ LË > 98 F5 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CB4C1771E0, 16 bytes long.
Data: <põ LË > 70 F5 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001CB4C177780, 16 bytes long.
Data: <Hõ LË > 48 F5 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CB4C176E70, 16 bytes long.
Data: < õ LË > 20 F5 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001CB4C177B40, 16 bytes long.
Data: <øô LË > F8 F4 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CB4C16F840, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001CB4C177C30, 16 bytes long.
Data: <Ðô LË > D0 F4 15 4C CB 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CB4C15F4D0, 320 bytes long.
Data: <0| LË @ø LË > 30 7C 17 4C CB 01 00 00 40 F8 16 4C CB 01 00 00
{278} normal block at 0x000001CB4C177730, 16 bytes long.
Data: <à~ LË > E0 7E 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CB4C1776E0, 16 bytes long.
Data: <¸~ LË > B8 7E 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001CB4C16FE40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001CB4C177BE0, 16 bytes long.
Data: < ~ LË > 90 7E 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CB4C16FD80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001CB4C177AA0, 16 bytes long.
Data: <Ø} LË > D8 7D 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CB4C177500, 16 bytes long.
Data: <°} LË > B0 7D 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CB4C1770A0, 16 bytes long.
Data: < } LË > 88 7D 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001CB4C1779B0, 16 bytes long.
Data: <`} LË > 60 7D 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CB4C176DD0, 16 bytes long.
Data: <8} LË > 38 7D 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001CB4C177820, 16 bytes long.
Data: < } LË > 10 7D 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001CB4C177690, 16 bytes long.
Data: <pD LË > 70 44 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001CB4C174470, 40 bytes long.
Data: < v LË ßéMË > 90 76 17 4C CB 01 00 00 10 DF E9 4D CB 01 00 00
{264} normal block at 0x000001CB4C1777D0, 16 bytes long.
Data: <ð| LË > F0 7C 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001CB4C177190, 16 bytes long.
Data: <È| LË > C8 7C 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001CB4C16F7E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001CB4C176F60, 16 bytes long.
Data: < | LË > A0 7C 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001CB4C177CA0, 992 bytes long.
Data: <`o LË à÷ LË > 60 6F 17 4C CB 01 00 00 E0 F7 16 4C CB 01 00 00
{96} normal block at 0x000001CB4C16FBA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001CB4C16E3F0, 16 bytes long.
Data: <ÐA LË > D0 41 17 4C CB 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001CB4C1741D0, 40 bytes long.
Data: <ðã LË  û LË > F0 E3 16 4C CB 01 00 00 A0 FB 16 4C CB 01 00 00
{73} normal block at 0x000001CB4C16E260, 16 bytes long.
Data: < êÍHö > 80 EA CD 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001CB4C16E3A0, 16 bytes long.
Data: <@éÍHö > 40 E9 CD 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001CB4C16DF40, 16 bytes long.
Data: <øWÊHö > F8 57 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001CB4C16DA90, 16 bytes long.
Data: <ØWÊHö > D8 57 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001CB4C16DEF0, 16 bytes long.
Data: <P ÊHö > 50 04 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001CB4C16D6D0, 16 bytes long.
Data: <0 ÊHö > 30 04 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001CB4C16DE00, 16 bytes long.
Data: <à ÊHö > E0 02 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001CB4C16DDB0, 16 bytes long.
Data: < ÊHö > 10 04 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001CB4C16D9F0, 16 bytes long.
Data: <p ÊHö > 70 04 CA 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001CB4C16DB80, 16 bytes long.
Data: < ÀÈHö > 18 C0 C8 48 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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