Task 38637272
| Name | tnks2_A26_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND7565_0 |
| Workunit | 31585342 |
| Created | 29 Apr 2026, 14:27:46 UTC |
| Sent | 29 Apr 2026, 14:29:35 UTC |
| Report deadline | 4 May 2026, 14:29:35 UTC |
| Received | 29 Apr 2026, 14:36:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 558169 |
| Run time | 2 min 14 sec |
| CPU time | 40 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,918.98 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 490.73 MB |
| Peak swap size | 9.64 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.2.10</core_client_version>
<![CDATA[
<message>
Het besturingssysteem kan (null) niet uitvoeren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
16:33:53 (20824): wrapper (7.9.26016): starting
16:33:53 (20824): 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
16:33:54 (20824): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:33:54 (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\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
16:34:54 (20824): C:/Windows/system32/cmd.exe exited; CPU time 40.781250
16:34:54 (20824): app exit status: 0x16
16:34:54 (20824): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 1123519 bytes.
Dumping objects ->
{3835481} normal block at 0x000001E83451CA80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x000001E83451D960, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835459} normal block at 0x000001E832885500, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835448} normal block at 0x000001E832885490, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835437} normal block at 0x000001E832885420, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835406} normal block at 0x000001E834568660, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835395} normal block at 0x000001E8328DDD70, 141 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) : {3835392} normal block at 0x000001E83287E2A0, 8 bytes long.
Data: < 2è > 00 00 81 32 E8 01 00 00
{3834663} normal block at 0x000001E8328DE250, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000001E83287DC60, 8 bytes long.
Data: <@Ú†2è > 40 DA 86 32 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E8328711F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E832872430, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001E832885F00, 16 bytes long.
Data: <Øm 2è > D8 6D 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E832885EB0, 16 bytes long.
Data: <°m 2è > B0 6D 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E83287FC70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001E832886040, 16 bytes long.
Data: < m 2è > 88 6D 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E832885E10, 16 bytes long.
Data: <`m 2è > 60 6D 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E832885CD0, 16 bytes long.
Data: <8m 2è > 38 6D 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E832885C80, 16 bytes long.
Data: < m 2è > 10 6D 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E8328855E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001E832885C30, 16 bytes long.
Data: < õ†2è > 98 F5 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E83287FD90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001E8328867C0, 16 bytes long.
Data: <põ†2è > 70 F5 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E832885BE0, 16 bytes long.
Data: <Hõ†2è > 48 F5 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E832885B90, 16 bytes long.
Data: < õ†2è > 20 F5 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E832885B40, 16 bytes long.
Data: <øô†2è > F8 F4 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E832886950, 16 bytes long.
Data: <Ðô†2è > D0 F4 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E832885AF0, 16 bytes long.
Data: <¨ô†2è > A8 F4 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E83287FBB0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001E8328862C0, 16 bytes long.
Data: < ô†2è > 80 F4 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E83286F480, 320 bytes long.
Data: <Àb 2è °û‡2è > C0 62 88 32 E8 01 00 00 B0 FB 87 32 E8 01 00 00
{279} normal block at 0x000001E832885FF0, 16 bytes long.
Data: <ðl 2è > F0 6C 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E832885E60, 16 bytes long.
Data: <Èl 2è > C8 6C 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E83287FA30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001E832886720, 16 bytes long.
Data: < l 2è > A0 6C 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E83287F9D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001E832885DC0, 16 bytes long.
Data: <èk 2è > E8 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8328869F0, 16 bytes long.
Data: <Àk 2è > C0 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E832886900, 16 bytes long.
Data: < k 2è > 98 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E832886680, 16 bytes long.
Data: <pk 2è > 70 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E832886590, 16 bytes long.
Data: <Hk 2è > 48 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8328864A0, 16 bytes long.
Data: < k 2è > 20 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E8328868B0, 16 bytes long.
Data: <PO 2è > 50 4F 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E832884F50, 40 bytes long.
Data: <°h 2è `†V4è > B0 68 88 32 E8 01 00 00 60 86 56 34 E8 01 00 00
{265} normal block at 0x000001E832886450, 16 bytes long.
Data: < k 2è > 00 6B 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E8328864F0, 16 bytes long.
Data: <Øj 2è > D8 6A 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E832880630, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001E832885D70, 16 bytes long.
Data: <°j 2è > B0 6A 88 32 E8 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E832886AB0, 992 bytes long.
Data: <p] 2è 0 2è > 70 5D 88 32 E8 01 00 00 30 06 88 32 E8 01 00 00
{97} normal block at 0x000001E83287FFD0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001E83287E070, 16 bytes long.
Data: < Õ†2è > A0 D5 86 32 E8 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001E83286D5A0, 40 bytes long.
Data: <pà‡2è Ðÿ‡2è > 70 E0 87 32 E8 01 00 00 D0 FF 87 32 E8 01 00 00
{74} normal block at 0x000001E83287D9E0, 16 bytes long.
Data: < êçù÷ > 80 EA E7 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E83287D990, 16 bytes long.
Data: <@éçù÷ > 40 E9 E7 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E83287DFD0, 16 bytes long.
Data: <øWäù÷ > F8 57 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E83287E160, 16 bytes long.
Data: <ØWäù÷ > D8 57 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E83287DBC0, 16 bytes long.
Data: <P äù÷ > 50 04 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E83287D490, 16 bytes long.
Data: <0 äù÷ > 30 04 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E83287DF80, 16 bytes long.
Data: <à äù÷ > E0 02 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E83287DA80, 16 bytes long.
Data: < äù÷ > 10 04 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E83287D7B0, 16 bytes long.
Data: <p äù÷ > 70 04 E4 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E83287E110, 16 bytes long.
Data: < Àâù÷ > 18 C0 E2 F9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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