Task 38640044
| Name | tnks2_A26_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4801_7 |
| Workunit | 31585345 |
| Created | 1 May 2026, 6:22:03 UTC |
| Sent | 1 May 2026, 6:22:05 UTC |
| Report deadline | 6 May 2026, 6:22:05 UTC |
| Received | 1 May 2026, 6:44:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 620057 |
| Run time | 7 min 18 sec |
| CPU time | 4 min 54 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,160.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 463.89 MB |
| Peak swap size | 4.93 GB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
K�ytt�j�rjestelm� ei voi suorittaa ohjelmaa (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:36:36 (1392): wrapper (7.9.26016): starting
09:36:36 (1392): 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
09:36:38 (1392): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:36:38 (1392): 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
09:42:36 (1392): C:/Windows/system32/cmd.exe exited; CPU time 294.031250
09:42:36 (1392): app exit status: 0x16
09:42:36 (1392): 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: 4830477 bytes.
Dumping objects ->
{3835181} normal block at 0x000001C6C1711860, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835170} normal block at 0x000001C6C1711780, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000001C6C17116A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835148} normal block at 0x000001C6C1711B70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835137} normal block at 0x000001C6C1711A90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835106} normal block at 0x000001C6C33CAA80, 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) : {3835093} normal block at 0x000001C6C170A7C0, 8 bytes long.
Data: < ,ÃÆ > 00 00 2C C3 C6 01 00 00
{3833945} normal block at 0x000001C6C170A220, 8 bytes long.
Data: < ¼oÁÆ > A0 BC 6F C1 C6 01 00 00
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C6C16FEA70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001C6C16FB930, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{288} normal block at 0x000001C6C1712820, 16 bytes long.
Data: <è6qÁÆ > E8 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001C6C17125F0, 16 bytes long.
Data: <À6qÁÆ > C0 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001C6C170E340, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{285} normal block at 0x000001C6C1712460, 16 bytes long.
Data: < 6qÁÆ > 98 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C6C1712050, 16 bytes long.
Data: <p6qÁÆ > 70 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C6C1712B40, 16 bytes long.
Data: <H6qÁÆ > 48 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C6C1712AF0, 16 bytes long.
Data: < 6qÁÆ > 20 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C6C17119B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{280} normal block at 0x000001C6C1712000, 16 bytes long.
Data: <H¬oÁÆ > 48 AC 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001C6C170D680, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{278} normal block at 0x000001C6C1712EB0, 16 bytes long.
Data: < ¬oÁÆ > 20 AC 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C6C1712E60, 16 bytes long.
Data: <ø«oÁÆ > F8 AB 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C6C1712A50, 16 bytes long.
Data: <ЫoÁÆ > D0 AB 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001C6C1712640, 16 bytes long.
Data: <¨«oÁÆ > A8 AB 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C6C1712E10, 16 bytes long.
Data: < «oÁÆ > 80 AB 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001C6C1712370, 16 bytes long.
Data: <X«oÁÆ > 58 AB 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C6C170DE60, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{270} normal block at 0x000001C6C1712140, 16 bytes long.
Data: <0«oÁÆ > 30 AB 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C6C16FAB30, 320 bytes long.
Data: <@!qÁÆ `ÞpÁÆ > 40 21 71 C1 C6 01 00 00 60 DE 70 C1 C6 01 00 00
{268} normal block at 0x000001C6C17123C0, 16 bytes long.
Data: < 6qÁÆ > 00 36 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C6C1712DC0, 16 bytes long.
Data: <Ø5qÁÆ > D8 35 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001C6C170D800, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{265} normal block at 0x000001C6C1712D70, 16 bytes long.
Data: <°5qÁÆ > B0 35 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C6C170D6E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{263} normal block at 0x000001C6C17120F0, 16 bytes long.
Data: <ø4qÁÆ > F8 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C6C17129B0, 16 bytes long.
Data: <Ð4qÁÆ > D0 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C6C17125A0, 16 bytes long.
Data: <¨4qÁÆ > A8 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001C6C1712C30, 16 bytes long.
Data: < 4qÁÆ > 80 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C6C1712A00, 16 bytes long.
Data: <X4qÁÆ > 58 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001C6C17124B0, 16 bytes long.
Data: <04qÁÆ > 30 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001C6C1712320, 16 bytes long.
Data: <ð qÁÆ > F0 17 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001C6C17117F0, 40 bytes long.
Data: < #qÁÆ ª<ÃÆ > 20 23 71 C1 C6 01 00 00 80 AA 3C C3 C6 01 00 00
{254} normal block at 0x000001C6C17122D0, 16 bytes long.
Data: < 4qÁÆ > 10 34 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001C6C1712B90, 16 bytes long.
Data: <è3qÁÆ > E8 33 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001C6C170DE00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{251} normal block at 0x000001C6C1712C80, 16 bytes long.
Data: <À3qÁÆ > C0 33 71 C1 C6 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001C6C17133C0, 992 bytes long.
Data: < ,qÁÆ ÞpÁÆ > 80 2C 71 C1 C6 01 00 00 00 DE 70 C1 C6 01 00 00
{86} normal block at 0x000001C6C170D5C0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{85} normal block at 0x000001C6C170AD10, 16 bytes long.
Data: < ÈoÁÆ > 90 C8 6F C1 C6 01 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001C6C16FC890, 40 bytes long.
Data: < ­pÁÆ ÀÕpÁÆ > 10 AD 70 C1 C6 01 00 00 C0 D5 70 C1 C6 01 00 00
{63} normal block at 0x000001C6C170A950, 16 bytes long.
Data: < ê E÷ > 80 EA A0 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001C6C170A900, 16 bytes long.
Data: <@é E÷ > 40 E9 A0 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001C6C170A1D0, 16 bytes long.
Data: <øW E÷ > F8 57 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001C6C170AC20, 16 bytes long.
Data: <ØW E÷ > D8 57 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001C6C170AB30, 16 bytes long.
Data: <P E÷ > 50 04 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001C6C170A130, 16 bytes long.
Data: <0 E÷ > 30 04 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001C6C170ACC0, 16 bytes long.
Data: <à E÷ > E0 02 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001C6C170A630, 16 bytes long.
Data: < E÷ > 10 04 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001C6C170AEF0, 16 bytes long.
Data: <p E÷ > 70 04 9D 45 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001C6C170AC70, 16 bytes long.
Data: < À›E÷ > 18 C0 9B 45 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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