Task 38640984
| Name | tnks2_A19_A17_r0_3-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND3585_4 |
| Workunit | 31586772 |
| Created | 2 May 2026, 3:01:16 UTC |
| Sent | 2 May 2026, 3:01:17 UTC |
| Report deadline | 7 May 2026, 3:01:17 UTC |
| Received | 2 May 2026, 5:47:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 629236 |
| Run time | 2 min 1 sec |
| CPU time | 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 13,388.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 415.89 MB |
| Peak swap size | 4.83 GB |
| Peak disk usage | 1.47 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:44:15 (6156): wrapper (7.9.26016): starting
07:44:15 (6156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
07:44:17 (6156): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:44:17 (6156): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\7\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
07:45:56 (6156): C:/Windows/system32/cmd.exe exited; CPU time 67.265625
07:45:56 (6156): app exit status: 0x16
07:45:56 (6156): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 bytes in 8 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: 1395890 bytes.
Dumping objects ->
{3835279} normal block at 0x000001E925AC12C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835268} normal block at 0x000001E925AC0DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835257} normal block at 0x000001E925AC0A70, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835246} normal block at 0x000001E925AC1100, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000001E925AC0D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835204} normal block at 0x000001E925BB5FE0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835193} normal block at 0x000001E925BCC780, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835190} normal block at 0x000001E923F08210, 8 bytes long.
Data: < î#é > 00 00 EE 23 E9 01 00 00
{3834561} normal block at 0x000001E925BCCA00, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833951} normal block at 0x000001E923F08580, 8 bytes long.
Data: <ð5Á%é > F0 35 C1 25 E9 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001E923F12BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E923EFE290, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000001E923F14250, 16 bytes long.
Data: <HOñ#é > 48 4F F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E923F13EE0, 16 bytes long.
Data: < Oñ#é > 20 4F F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E923F0E4A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000001E923F14610, 16 bytes long.
Data: <øNñ#é > F8 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E923F14200, 16 bytes long.
Data: <ÐNñ#é > D0 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E923F13E90, 16 bytes long.
Data: <¨Nñ#é > A8 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E923F14930, 16 bytes long.
Data: < Nñ#é > 80 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E923F0CC20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000001E923F14520, 16 bytes long.
Data: < ]ï#é > 98 5D EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E923F0E440, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000001E923F142F0, 16 bytes long.
Data: <p]ï#é > 70 5D EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E923F146B0, 16 bytes long.
Data: <H]ï#é > 48 5D EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E923F141B0, 16 bytes long.
Data: < ]ï#é > 20 5D EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E923F143E0, 16 bytes long.
Data: <ø\ï#é > F8 5C EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E923F148E0, 16 bytes long.
Data: <Ð\ï#é > D0 5C EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E923F13E40, 16 bytes long.
Data: <¨\ï#é > A8 5C EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E923F0E380, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000001E923F147F0, 16 bytes long.
Data: < \ï#é > 80 5C EF 23 E9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E923EF5C80, 320 bytes long.
Data: <ðGñ#é ãð#é > F0 47 F1 23 E9 01 00 00 80 E3 F0 23 E9 01 00 00
{271} normal block at 0x000001E923F13D50, 16 bytes long.
Data: <`Nñ#é > 60 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E923F14020, 16 bytes long.
Data: <8Nñ#é > 38 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E923F0EC80, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000001E923F14B10, 16 bytes long.
Data: < Nñ#é > 10 4E F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E923F0E500, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000001E923F14110, 16 bytes long.
Data: <XMñ#é > 58 4D F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E923F14AC0, 16 bytes long.
Data: <0Mñ#é > 30 4D F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E923F13FD0, 16 bytes long.
Data: < Mñ#é > 08 4D F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E923F14890, 16 bytes long.
Data: <àLñ#é > E0 4C F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E923F14A70, 16 bytes long.
Data: <¸Lñ#é > B8 4C F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E923F13CB0, 16 bytes long.
Data: < Lñ#é > 90 4C F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E923F14430, 16 bytes long.
Data: < Íð#é > 00 CD F0 23 E9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E923F0CD00, 40 bytes long.
Data: <0Dñ#é à_»%é > 30 44 F1 23 E9 01 00 00 E0 5F BB 25 E9 01 00 00
{257} normal block at 0x000001E923F145C0, 16 bytes long.
Data: <pLñ#é > 70 4C F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E923F13DF0, 16 bytes long.
Data: <HLñ#é > 48 4C F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001E923F0EDA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000001E923F14070, 16 bytes long.
Data: < Lñ#é > 20 4C F1 23 E9 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E923F14C20, 992 bytes long.
Data: <p@ñ#é  íð#é > 70 40 F1 23 E9 01 00 00 A0 ED F0 23 E9 01 00 00
{89} normal block at 0x000001E923F0E3E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000001E923F08AD0, 16 bytes long.
Data: <àÍð#é > E0 CD F0 23 E9 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001E923F0CDE0, 40 bytes long.
Data: <Њð#é àãð#é > D0 8A F0 23 E9 01 00 00 E0 E3 F0 23 E9 01 00 00
{66} normal block at 0x000001E923F08170, 16 bytes long.
Data: < ê èö > 80 EA 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E923F08440, 16 bytes long.
Data: <@é èö > 40 E9 16 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E923F083F0, 16 bytes long.
Data: <øW èö > F8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E923F07F40, 16 bytes long.
Data: <ØW èö > D8 57 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E923F07E50, 16 bytes long.
Data: <P èö > 50 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E923F08A80, 16 bytes long.
Data: <0 èö > 30 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E923F07E00, 16 bytes long.
Data: <à èö > E0 02 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E923F085D0, 16 bytes long.
Data: < èö > 10 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E923F08850, 16 bytes long.
Data: <p èö > 70 04 13 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E923F07EF0, 16 bytes long.
Data: < À èö > 18 C0 11 E8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra