Task 38639700
| Name | tnks2_A18_A26_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND1451_6 |
| Workunit | 31585289 |
| Created | 30 Apr 2026, 23:54:31 UTC |
| Sent | 30 Apr 2026, 23:54:46 UTC |
| Report deadline | 5 May 2026, 23:54:46 UTC |
| Received | 1 May 2026, 0:45:45 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648534 |
| Run time | 1 min 15 sec |
| CPU time | 12 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 56,779.57 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 466.24 MB |
| Peak swap size | 8.00 GB |
| Peak disk usage | 1.44 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:43:47 (11208): wrapper (7.9.26016): starting
02:43:47 (11208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A26_0.pdb
QB_A18_A26_0.xml
QB_A18_A26.inpcrd
QB_A18_A26_input.yaml
QB_A18_A26.pdb
QB_A18_A26.prmtop
QB_A18_A26_sys.xml
run.bat
run.sh
02:43:48 (11208): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:43:48 (11208): 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
02:44:16 (11208): C:/Windows/system32/cmd.exe exited; CPU time 12.781250
02:44:16 (11208): app exit status: 0x16
02:44:16 (11208): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 522709 bytes.
Dumping objects ->
{3835242} normal block at 0x000002D42234C820, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835231} normal block at 0x000002D42234C970, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000002D42234C7B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835209} normal block at 0x000002D4205156E0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835198} normal block at 0x000002D420515440, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835167} normal block at 0x000002D422396280, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835156} normal block at 0x000002D4223AE420, 102 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) : {3835153} normal block at 0x000002D42050E050, 8 bytes long.
Data: < £ Ô > 00 00 A3 20 D4 02 00 00
{3834545} normal block at 0x000002D4223AEB00, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833961} normal block at 0x000002D42050D970, 8 bytes long.
Data: <`ÚO Ô > 60 DA 4F 20 D4 02 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002D420500B30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002D420501AA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000002D420516580, 16 bytes long.
Data: <HkQ Ô > 48 6B 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002D420515E50, 16 bytes long.
Data: < kQ Ô > 20 6B 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002D4205118D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000002D420516260, 16 bytes long.
Data: <øjQ Ô > F8 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002D420515C70, 16 bytes long.
Data: <ÐjQ Ô > D0 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002D420515F90, 16 bytes long.
Data: <¨jQ Ô > A8 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002D420515E00, 16 bytes long.
Data: < jQ Ô > 80 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002D420515280, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000002D420515B80, 16 bytes long.
Data: <8ýO Ô > 38 FD 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002D420511150, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000002D420516210, 16 bytes long.
Data: < ýO Ô > 10 FD 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002D420515900, 16 bytes long.
Data: <èüO Ô > E8 FC 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002D4205167B0, 16 bytes long.
Data: <ÀüO Ô > C0 FC 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002D4205161C0, 16 bytes long.
Data: < üO Ô > 98 FC 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002D420516170, 16 bytes long.
Data: <püO Ô > 70 FC 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002D420515D10, 16 bytes long.
Data: <HüO Ô > 48 FC 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002D420511810, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000002D420515DB0, 16 bytes long.
Data: < üO Ô > 20 FC 4F 20 D4 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002D4204FFC20, 320 bytes long.
Data: <°]Q Ô Q Ô > B0 5D 51 20 D4 02 00 00 10 18 51 20 D4 02 00 00
{276} normal block at 0x000002D4205165D0, 16 bytes long.
Data: <`jQ Ô > 60 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002D420516710, 16 bytes long.
Data: <8jQ Ô > 38 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002D4205112D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000002D420515C20, 16 bytes long.
Data: < jQ Ô > 10 6A 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002D4205119F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000002D420516530, 16 bytes long.
Data: <XiQ Ô > 58 69 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002D4205166C0, 16 bytes long.
Data: <0iQ Ô > 30 69 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002D4205160D0, 16 bytes long.
Data: < iQ Ô > 08 69 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002D420516120, 16 bytes long.
Data: <àhQ Ô > E0 68 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002D420515A40, 16 bytes long.
Data: <¸hQ Ô > B8 68 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002D420516030, 16 bytes long.
Data: < hQ Ô > 90 68 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002D420515CC0, 16 bytes long.
Data: <°TQ Ô > B0 54 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002D4205154B0, 40 bytes long.
Data: <À\Q Ô b9"Ô > C0 5C 51 20 D4 02 00 00 80 62 39 22 D4 02 00 00
{262} normal block at 0x000002D420515B30, 16 bytes long.
Data: <phQ Ô > 70 68 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002D4205158B0, 16 bytes long.
Data: <HhQ Ô > 48 68 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002D4205111B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000002D420515AE0, 16 bytes long.
Data: < hQ Ô > 20 68 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002D420516820, 992 bytes long.
Data: <àZQ Ô ° Q Ô > E0 5A 51 20 D4 02 00 00 B0 11 51 20 D4 02 00 00
{94} normal block at 0x000002D420510AF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000002D42050DA60, 16 bytes long.
Data: <pVQ Ô > 70 56 51 20 D4 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002D420515670, 40 bytes long.
Data: <`ÚP Ô ð Q Ô > 60 DA 50 20 D4 02 00 00 F0 0A 51 20 D4 02 00 00
{71} normal block at 0x000002D42050D240, 16 bytes long.
Data: < ê4 ÷ > 80 EA 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002D42050D880, 16 bytes long.
Data: <@é4 ÷ > 40 E9 34 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002D42050D420, 16 bytes long.
Data: <øW1 ÷ > F8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002D42050D2E0, 16 bytes long.
Data: <ØW1 ÷ > D8 57 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002D42050DDD0, 16 bytes long.
Data: <P 1 ÷ > 50 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002D42050DE70, 16 bytes long.
Data: <0 1 ÷ > 30 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002D42050DF10, 16 bytes long.
Data: <à 1 ÷ > E0 02 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002D42050D1F0, 16 bytes long.
Data: < 1 ÷ > 10 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002D42050D290, 16 bytes long.
Data: <p 1 ÷ > 70 04 31 1D F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002D42050DBF0, 16 bytes long.
Data: < À/ ÷ > 18 C0 2F 1D F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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