Task 38637275
| Name | tnks2_A26_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4801_0 |
| Workunit | 31585345 |
| Created | 29 Apr 2026, 14:27:51 UTC |
| Sent | 29 Apr 2026, 14:31:11 UTC |
| Report deadline | 4 May 2026, 14:31:11 UTC |
| Received | 29 Apr 2026, 17:52:47 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648432 |
| Run time | 1 min 55 sec |
| CPU time | 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,936.64 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 537.50 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 2.77 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>
12:50:19 (24844): wrapper (7.9.26016): starting
12:50:19 (24844): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
12:50:20 (24844): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:50:20 (24844): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
12:51:16 (24844): C:/Windows/system32/cmd.exe exited; CPU time 39.609375
12:51:16 (24844): app exit status: 0x16
12:51:16 (24844): 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: 1315503 bytes.
Dumping objects ->
{3835570} normal block at 0x000001A20A8B0A70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x000001A20A8B15D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x000001A20A8B13A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x000001A20A8B16B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x000001A20A8B0F40, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x000001A20A9C5910, 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) : {3835482} normal block at 0x000001A208E4C200, 8 bytes long.
Data: < Œ ¢ > 00 00 8C 0A A2 01 00 00
{3833973} normal block at 0x000001A208E4C1B0, 8 bytes long.
Data: <Pãã ¢ > 50 E3 E3 08 A2 01 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001A208E41740, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001A208E42F80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001A208E57350, 16 bytes long.
Data: <X+å ¢ > 58 2B E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001A208E575D0, 16 bytes long.
Data: <0+å ¢ > 30 2B E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001A208E50C90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001A208E57620, 16 bytes long.
Data: < +å ¢ > 08 2B E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A208E57670, 16 bytes long.
Data: <à*å ¢ > E0 2A E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A208E576C0, 16 bytes long.
Data: <¸*å ¢ > B8 2A E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A208E57D00, 16 bytes long.
Data: < *å ¢ > 90 2A E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A208E53000, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001A208E57CB0, 16 bytes long.
Data: <h ä ¢ > 68 0A E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A208E51110, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001A208E57580, 16 bytes long.
Data: <@ ä ¢ > 40 0A E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A208E57850, 16 bytes long.
Data: < ä ¢ > 18 0A E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A208E57C60, 16 bytes long.
Data: <ð ä ¢ > F0 09 E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A208E57210, 16 bytes long.
Data: <È ä ¢ > C8 09 E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001A208E57530, 16 bytes long.
Data: <  ä ¢ > A0 09 E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A208E57080, 16 bytes long.
Data: <x ä ¢ > 78 09 E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A208E51770, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001A208E56FE0, 16 bytes long.
Data: <P ä ¢ > 50 09 E4 08 A2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A208E40950, 320 bytes long.
Data: <àoå ¢ p å ¢ > E0 6F E5 08 A2 01 00 00 70 17 E5 08 A2 01 00 00
{282} normal block at 0x000001A208E57BC0, 16 bytes long.
Data: <p*å ¢ > 70 2A E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A208E573A0, 16 bytes long.
Data: <H*å ¢ > 48 2A E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A208E50D50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001A208E57940, 16 bytes long.
Data: < *å ¢ > 20 2A E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A208E51290, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001A208E57300, 16 bytes long.
Data: <h)å ¢ > 68 29 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A208E57C10, 16 bytes long.
Data: <@)å ¢ > 40 29 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A208E56EA0, 16 bytes long.
Data: < )å ¢ > 18 29 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A208E572B0, 16 bytes long.
Data: <ð(å ¢ > F0 28 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A208E57B70, 16 bytes long.
Data: <È(å ¢ > C8 28 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A208E57AD0, 16 bytes long.
Data: < (å ¢ > A0 28 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A208E57B20, 16 bytes long.
Data: < 6å ¢ > 20 36 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A208E53620, 40 bytes long.
Data: < {å ¢ Yœ ¢ > 20 7B E5 08 A2 01 00 00 10 59 9C 0A A2 01 00 00
{268} normal block at 0x000001A208E578A0, 16 bytes long.
Data: < (å ¢ > 80 28 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A208E57120, 16 bytes long.
Data: <X(å ¢ > 58 28 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A208E50F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001A208E56E50, 16 bytes long.
Data: <0(å ¢ > 30 28 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A208E52830, 992 bytes long.
Data: <Pnå ¢ å ¢ > 50 6E E5 08 A2 01 00 00 90 0F E5 08 A2 01 00 00
{100} normal block at 0x000001A208E51050, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001A208E4B670, 16 bytes long.
Data: <à0å ¢ > E0 30 E5 08 A2 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001A208E530E0, 40 bytes long.
Data: <p¶ä ¢ P å ¢ > 70 B6 E4 08 A2 01 00 00 50 10 E5 08 A2 01 00 00
{77} normal block at 0x000001A208E4BD50, 16 bytes long.
Data: < ê‘V÷ > 80 EA 91 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001A208E4BDA0, 16 bytes long.
Data: <@é‘V÷ > 40 E9 91 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001A208E4BDF0, 16 bytes long.
Data: <øWŽV÷ > F8 57 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001A208E4C2A0, 16 bytes long.
Data: <ØWŽV÷ > D8 57 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001A208E4B620, 16 bytes long.
Data: <P ŽV÷ > 50 04 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A208E4C250, 16 bytes long.
Data: <0 ŽV÷ > 30 04 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A208E4BBC0, 16 bytes long.
Data: <à ŽV÷ > E0 02 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A208E4BC10, 16 bytes long.
Data: < ŽV÷ > 10 04 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A208E4BFD0, 16 bytes long.
Data: <p ŽV÷ > 70 04 8E 56 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A208E4BF80, 16 bytes long.
Data: < ÀŒV÷ > 18 C0 8C 56 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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