Task 38638366
| Name | tnks2_A26_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND6678_4 |
| Workunit | 31585343 |
| Created | 30 Apr 2026, 5:00:45 UTC |
| Sent | 30 Apr 2026, 5:00:55 UTC |
| Report deadline | 5 May 2026, 5:00:55 UTC |
| Received | 30 Apr 2026, 5:18:15 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 612984 |
| Run time | 2 min 44 sec |
| CPU time | 1 min 39 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,336.94 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 475.02 MB |
| Peak swap size | 5.00 GB |
| Peak disk usage | 1.52 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
00:14:01 (11880): wrapper (7.9.26016): starting
00:14:01 (11880): 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
00:14:02 (11880): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:14:02 (11880): 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
00:16:22 (11880): C:/Windows/system32/cmd.exe exited; CPU time 99.218750
00:16:22 (11880): app exit status: 0x16
00:16:22 (11880): 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: 1840141 bytes.
Dumping objects ->
{3835641} normal block at 0x000002E619445270, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835630} normal block at 0x000002E6178404D0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835619} normal block at 0x000002E617840460, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835608} normal block at 0x000002E6178403F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835597} normal block at 0x000002E617840310, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835566} normal block at 0x000002E6193B6800, 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) : {3835553} normal block at 0x000002E61783CFE0, 8 bytes long.
Data: < æ > 00 00 16 19 E6 02 00 00
{3833959} normal block at 0x000002E61783DC10, 8 bytes long.
Data: < Ø‚ æ > 20 D8 82 17 E6 02 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002E617831A00, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002E61782F400, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000002E617845490, 16 bytes long.
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{294} normal block at 0x000002E617846020, 16 bytes long.
Data: <pe„ æ > 70 65 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002E6178413E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000002E617845DA0, 16 bytes long.
Data: <He„ æ > 48 65 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002E617845BC0, 16 bytes long.
Data: < e„ æ > 20 65 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002E617845300, 16 bytes long.
Data: <ød„ æ > F8 64 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002E6178458F0, 16 bytes long.
Data: <Ðd„ æ > D0 64 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002E6178401C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000002E617845AD0, 16 bytes long.
Data: < ƒ æ > 08 15 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002E617841020, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000002E617845C60, 16 bytes long.
Data: <à ƒ æ > E0 14 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002E6178459E0, 16 bytes long.
Data: <¸ ƒ æ > B8 14 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002E617846200, 16 bytes long.
Data: < ƒ æ > 90 14 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002E617845850, 16 bytes long.
Data: <h ƒ æ > 68 14 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002E617845F80, 16 bytes long.
Data: <@ ƒ æ > 40 14 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002E617845990, 16 bytes long.
Data: < ƒ æ > 18 14 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002E617841320, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000002E6178460C0, 16 bytes long.
Data: <ð ƒ æ > F0 13 83 17 E6 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002E6178313F0, 320 bytes long.
Data: <À`„ æ „ æ > C0 60 84 17 E6 02 00 00 20 13 84 17 E6 02 00 00
{275} normal block at 0x000002E617845EE0, 16 bytes long.
Data: <°d„ æ > B0 64 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002E617845D50, 16 bytes long.
Data: < d„ æ > 88 64 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002E617840C00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000002E617845A80, 16 bytes long.
Data: <`d„ æ > 60 64 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002E617841200, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000002E617845FD0, 16 bytes long.
Data: <¨c„ æ > A8 63 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002E617845D00, 16 bytes long.
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{268} normal block at 0x000002E617845C10, 16 bytes long.
Data: <Xc„ æ > 58 63 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002E6178452B0, 16 bytes long.
Data: <0c„ æ > 30 63 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002E617845670, 16 bytes long.
Data: < c„ æ > 08 63 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002E617845A30, 16 bytes long.
Data: <àb„ æ > E0 62 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002E617846070, 16 bytes long.
Data: <° „ æ > B0 05 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002E6178405B0, 40 bytes long.
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{261} normal block at 0x000002E617845CB0, 16 bytes long.
Data: <Àb„ æ > C0 62 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002E617845530, 16 bytes long.
Data: < b„ æ > 98 62 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002E6178410E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000002E617845B70, 16 bytes long.
Data: <pb„ æ > 70 62 84 17 E6 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002E617846270, 992 bytes long.
Data: <p[„ æ à „ æ > 70 5B 84 17 E6 02 00 00 E0 10 84 17 E6 02 00 00
{93} normal block at 0x000002E617841440, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000002E61783D120, 16 bytes long.
Data: <Pþ‚ æ > 50 FE 82 17 E6 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002E61782FE50, 40 bytes long.
Data: < у æ @ „ æ > 20 D1 83 17 E6 02 00 00 40 14 84 17 E6 02 00 00
{70} normal block at 0x000002E61783DE40, 16 bytes long.
Data: < êk0ö > 80 EA 6B 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002E61783D490, 16 bytes long.
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{68} normal block at 0x000002E61783D260, 16 bytes long.
Data: <øWh0ö > F8 57 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002E61783D760, 16 bytes long.
Data: <ØWh0ö > D8 57 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002E61783D3F0, 16 bytes long.
Data: <P h0ö > 50 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002E61783DA30, 16 bytes long.
Data: <0 h0ö > 30 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002E61783D0D0, 16 bytes long.
Data: <à h0ö > E0 02 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002E61783D9E0, 16 bytes long.
Data: < h0ö > 10 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002E61783D6C0, 16 bytes long.
Data: <p h0ö > 70 04 68 30 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002E61783D710, 16 bytes long.
Data: < Àf0ö > 18 C0 66 30 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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