Task 38640934
| Name | tnks2_A02_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND2513_5 |
| Workunit | 31585199 |
| Created | 2 May 2026, 1:54:46 UTC |
| Sent | 2 May 2026, 1:55:02 UTC |
| Report deadline | 7 May 2026, 1:55:02 UTC |
| Received | 2 May 2026, 2:00:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 478420 |
| Run time | 3 min 23 sec |
| CPU time | 27 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 4,574.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 420.05 MB |
| Peak swap size | 1.83 GB |
| Peak disk usage | 4.13 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>
04:57:33 (20824): wrapper (7.9.26016): starting
04:57:33 (20824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A26_0.pdb
QB_A02_A26_0.xml
QB_A02_A26.inpcrd
QB_A02_A26_input.yaml
QB_A02_A26.pdb
QB_A02_A26.prmtop
QB_A02_A26_sys.xml
run.bat
run.sh
04:57:34 (20824): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:57:34 (20824): 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\5\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\5\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\5\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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\5\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\5\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
04:58:38 (20824): C:/Windows/system32/cmd.exe exited; CPU time 27.453125
04:58:38 (20824): app exit status: 0x16
04:58:38 (20824): 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: 981781 bytes.
Dumping objects ->
{3835253} normal block at 0x000002D45E5B7DA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835242} normal block at 0x000002D45E5B7F60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000002D45E5B7550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835220} normal block at 0x000002D45E5B7630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000002D45E5B78D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835178} normal block at 0x000002D46000CA80, 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) : {3835165} normal block at 0x000002D45E5874C0, 8 bytes long.
Data: < O^Ô > 00 00 4F 5E D4 02 00 00
{3833947} normal block at 0x000002D45E587880, 8 bytes long.
Data: < Lù_Ô > 90 4C F9 5F D4 02 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002D45E592EA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D45E576070, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{288} normal block at 0x000002D45E5942A0, 16 bytes long.
Data: <pOY^Ô > 70 4F 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D45E58BF40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x000002D45E594840, 16 bytes long.
Data: <HOY^Ô > 48 4F 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002D45E594C00, 16 bytes long.
Data: < OY^Ô > 20 4F 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D45E594200, 16 bytes long.
Data: <øNY^Ô > F8 4E 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D45E594AC0, 16 bytes long.
Data: <ÐNY^Ô > D0 4E 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D45E58D990, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x000002D45E594980, 16 bytes long.
Data: < `W^Ô > 08 60 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D45E58C720, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x000002D45E593D00, 16 bytes long.
Data: <à_W^Ô > E0 5F 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D45E593E90, 16 bytes long.
Data: <¸_W^Ô > B8 5F 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002D45E594A70, 16 bytes long.
Data: < _W^Ô > 90 5F 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D45E594520, 16 bytes long.
Data: <h_W^Ô > 68 5F 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D45E593E40, 16 bytes long.
Data: <@_W^Ô > 40 5F 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002D45E593DA0, 16 bytes long.
Data: < _W^Ô > 18 5F 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D45E58C5A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x000002D45E594700, 16 bytes long.
Data: <ð^W^Ô > F0 5E 57 5E D4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D45E575EF0, 320 bytes long.
Data: < GY^Ô  ÅX^Ô > 00 47 59 5E D4 02 00 00 A0 C5 58 5E D4 02 00 00
{269} normal block at 0x000002D45E5949D0, 16 bytes long.
Data: <°NY^Ô > B0 4E 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D45E594930, 16 bytes long.
Data: < NY^Ô > 88 4E 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D45E58C600, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x000002D45E594B60, 16 bytes long.
Data: <`NY^Ô > 60 4E 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002D45E58C2A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x000002D45E5941B0, 16 bytes long.
Data: <¨MY^Ô > A8 4D 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D45E594660, 16 bytes long.
Data: < MY^Ô > 80 4D 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002D45E594250, 16 bytes long.
Data: <XMY^Ô > 58 4D 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002D45E594160, 16 bytes long.
Data: <0MY^Ô > 30 4D 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002D45E594110, 16 bytes long.
Data: < MY^Ô > 08 4D 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002D45E5940C0, 16 bytes long.
Data: <àLY^Ô > E0 4C 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002D45E594A20, 16 bytes long.
Data: < ÖX^Ô > 10 D6 58 5E D4 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002D45E58D610, 40 bytes long.
Data: < JY^Ô Ê `Ô > 20 4A 59 5E D4 02 00 00 80 CA 00 60 D4 02 00 00
{255} normal block at 0x000002D45E594070, 16 bytes long.
Data: <ÀLY^Ô > C0 4C 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002D45E5942F0, 16 bytes long.
Data: < LY^Ô > 98 4C 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002D45E58C480, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x000002D45E594430, 16 bytes long.
Data: <pLY^Ô > 70 4C 59 5E D4 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002D45E594C70, 992 bytes long.
Data: <0DY^Ô ÄX^Ô > 30 44 59 5E D4 02 00 00 80 C4 58 5E D4 02 00 00
{87} normal block at 0x000002D45E58BE80, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x000002D45E587650, 16 bytes long.
Data: <PÛX^Ô > 50 DB 58 5E D4 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x000002D45E58DB50, 40 bytes long.
Data: <PvX^Ô ¾X^Ô > 50 76 58 5E D4 02 00 00 80 BE 58 5E D4 02 00 00
{64} normal block at 0x000002D45E587420, 16 bytes long.
Data: < ê òö > 80 EA 8D F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D45E586F20, 16 bytes long.
Data: <@é òö > 40 E9 8D F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D45E5875B0, 16 bytes long.
Data: <øWŠòö > F8 57 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002D45E587470, 16 bytes long.
Data: <ØWŠòö > D8 57 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002D45E587150, 16 bytes long.
Data: <P Šòö > 50 04 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002D45E5876A0, 16 bytes long.
Data: <0 Šòö > 30 04 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002D45E5876F0, 16 bytes long.
Data: <à Šòö > E0 02 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002D45E5873D0, 16 bytes long.
Data: < Šòö > 10 04 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002D45E587830, 16 bytes long.
Data: <p Šòö > 70 04 8A F2 F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002D45E586BB0, 16 bytes long.
Data: < À òö > 18 C0 88 F2 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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