Task 38644602
| Name | shp2_A07_A06_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0486_8 |
| Workunit | 31589618 |
| Created | 9 May 2026, 0:27:18 UTC |
| Sent | 9 May 2026, 0:27:22 UTC |
| Report deadline | 14 May 2026, 0:27:22 UTC |
| Received | 9 May 2026, 1:29:13 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 588349 |
| Run time | 3 min 56 sec |
| CPU time | 3 min 53 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 31,429.23 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 820.32 MB |
| Peak swap size | 7.12 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:09:46 (104732): wrapper (7.9.26016): starting
21:09:46 (104732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
21:22:52 (104732): Library/usr/bin/tar.exe exited; CPU time 0.125000
21:22:52 (104732): 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 'D:\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 'D:\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 "D:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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 "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "D:\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
21:27:10 (104732): C:/Windows/system32/cmd.exe exited; CPU time 233.390625
21:27:10 (104732): app exit status: 0x16
21:27:10 (104732): called boinc_finish(195)
0 bytes in 0 Free Blocks.
732 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: 21614135 bytes.
Dumping objects ->
{3835300} normal block at 0x00000241DAD55660, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835289} normal block at 0x00000241D9026700, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835278} normal block at 0x00000241D9026690, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835267} normal block at 0x00000241D9026770, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835256} normal block at 0x00000241D90268C0, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835225} normal block at 0x00000241DACCD1D0, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835214} normal block at 0x00000241D9011230, 238 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) : {3835211} normal block at 0x00000241D901EB50, 8 bytes long.
Data: < üØA > 00 00 FC D8 41 02 00 00
{3834591} normal block at 0x00000241D90264A0, 238 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833969} normal block at 0x00000241D901EBF0, 8 bytes long.
Data: <àå ÙA > E0 E5 00 D9 41 02 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000241D9011C80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x00000241D9013090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x00000241D9027C80, 16 bytes long.
Data: < … ÙA > 18 85 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000241D9027A50, 16 bytes long.
Data: <ð„ ÙA > F0 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000241D90211D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x00000241D9027280, 16 bytes long.
Data: <È„ ÙA > C8 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000241D9027370, 16 bytes long.
Data: < „ ÙA > A0 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000241D9027C30, 16 bytes long.
Data: <x„ ÙA > 78 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000241D9028130, 16 bytes long.
Data: <P„ ÙA > 50 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000241D9026C40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x00000241D90280E0, 16 bytes long.
Data: <h ÙA > 68 01 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000241D9020FF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x00000241D9027910, 16 bytes long.
Data: <@ ÙA > 40 01 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000241D90272D0, 16 bytes long.
Data: < ÙA > 18 01 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000241D9027E10, 16 bytes long.
Data: <ð ÙA > F0 00 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000241D9027230, 16 bytes long.
Data: <È ÙA > C8 00 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000241D9027AF0, 16 bytes long.
Data: <  ÙA > A0 00 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000241D9027BE0, 16 bytes long.
Data: <x ÙA > 78 00 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000241D9020F30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x00000241D9027D70, 16 bytes long.
Data: <P ÙA > 50 00 01 D9 41 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000241D9010050, 320 bytes long.
Data: <p} ÙA 0 ÙA > 70 7D 02 D9 41 02 00 00 30 0F 02 D9 41 02 00 00
{280} normal block at 0x00000241D9027550, 16 bytes long.
Data: <0„ ÙA > 30 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000241D9028090, 16 bytes long.
Data: < „ ÙA > 08 84 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000241D9020E70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x00000241D9028180, 16 bytes long.
Data: <àƒ ÙA > E0 83 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000241D9021530, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x00000241D9027DC0, 16 bytes long.
Data: <(ƒ ÙA > 28 83 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000241D9027F50, 16 bytes long.
Data: < ƒ ÙA > 00 83 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000241D9027B40, 16 bytes long.
Data: <Ø‚ ÙA > D8 82 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000241D90275A0, 16 bytes long.
Data: <°‚ ÙA > B0 82 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000241D9027AA0, 16 bytes long.
Data: < ‚ ÙA > 88 82 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000241D9027410, 16 bytes long.
Data: <`‚ ÙA > 60 82 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000241D90278C0, 16 bytes long.
Data: <Ðk ÙA > D0 6B 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000241D9026BD0, 40 bytes long.
Data: <Àx ÙA ÐÑÌÚA > C0 78 02 D9 41 02 00 00 D0 D1 CC DA 41 02 00 00
{266} normal block at 0x00000241D9027B90, 16 bytes long.
Data: <@‚ ÙA > 40 82 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000241D9027690, 16 bytes long.
Data: < ‚ ÙA > 18 82 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000241D9020C90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x00000241D9027CD0, 16 bytes long.
Data: <ð ÙA > F0 81 02 D9 41 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000241D90281F0, 992 bytes long.
Data: <Ð| ÙA ÙA > D0 7C 02 D9 41 02 00 00 90 0C 02 D9 41 02 00 00
{98} normal block at 0x00000241D9020810, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x00000241D901E6F0, 16 bytes long.
Data: < ó ÙA > 90 F3 00 D9 41 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x00000241D900F390, 40 bytes long.
Data: <ðæ ÙA ÙA > F0 E6 01 D9 41 02 00 00 10 08 02 D9 41 02 00 00
{75} normal block at 0x00000241D901E7E0, 16 bytes long.
Data: < êÛ›ö > 80 EA DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x00000241D901F3C0, 16 bytes long.
Data: <@éÛ›ö > 40 E9 DB 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000241D901E8D0, 16 bytes long.
Data: <øWØ›ö > F8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000241D901F410, 16 bytes long.
Data: <ØWØ›ö > D8 57 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000241D901F280, 16 bytes long.
Data: <P Ø›ö > 50 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000241D901F050, 16 bytes long.
Data: <0 Ø›ö > 30 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000241D901F230, 16 bytes long.
Data: <à Ø›ö > E0 02 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000241D901EDD0, 16 bytes long.
Data: < Ø›ö > 10 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000241D901E830, 16 bytes long.
Data: <p Ø›ö > 70 04 D8 9B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000241D901ED30, 16 bytes long.
Data: < ÀÖ›ö > 18 C0 D6 9B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra