Task 38644263
| Name | shp2_A05_A25_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-1-6-RND8261_3 |
| Workunit | 31589834 |
| Created | 8 May 2026, 9:55:44 UTC |
| Sent | 8 May 2026, 9:55:50 UTC |
| Report deadline | 13 May 2026, 9:55:50 UTC |
| Received | 8 May 2026, 10:56:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631977 |
| Run time | 58 min 41 sec |
| CPU time | 57 min 18 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,963.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 808.52 MB |
| Peak swap size | 7.06 GB |
| Peak disk usage | 3.16 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>
11:56:46 (114724): wrapper (7.9.26016): starting
11:56:46 (114724): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A25_0.pdb
QB_A05_A25_0.xml
QB_A05_A25.inpcrd
QB_A05_A25_input.yaml
QB_A05_A25.pdb
QB_A05_A25.prmtop
QB_A05_A25_sys.xml
run.bat
run.sh
11:56:48 (114724): Library/usr/bin/tar.exe exited; CPU time 0.046875
11:56:48 (114724): 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\9\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\9\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\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\9\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
12:54:39 (114724): C:/Windows/system32/cmd.exe exited; CPU time 3438.203125
12:54:39 (114724): app exit status: 0x16
12:54:39 (114724): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 64076857 bytes.
Dumping objects ->
{3835607} normal block at 0x000001928DD2D2A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835596} normal block at 0x000001928DD2CC80, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835585} normal block at 0x000001928C064DF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835574} normal block at 0x000001928C064CA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835563} normal block at 0x000001928C064BC0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835532} normal block at 0x000001928DD7A220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835521} normal block at 0x000001928C0CA1A0, 140 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) : {3835518} normal block at 0x000001928C05F570, 8 bytes long.
Data: < HŒ’ > 00 00 48 8C 92 01 00 00
{3834718} normal block at 0x000001928C0CA9C0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833959} normal block at 0x000001928C05F840, 8 bytes long.
Data: < <Ý ’ > 20 3C DD 8D 92 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001928C060DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001928C0566B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001928C065EE0, 16 bytes long.
Data: < h Œ’ > 18 68 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001928C0657B0, 16 bytes long.
Data: <ðg Œ’ > F0 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001928C0603B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001928C065940, 16 bytes long.
Data: <Èg Œ’ > C8 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001928C0658F0, 16 bytes long.
Data: < g Œ’ > A0 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001928C065E40, 16 bytes long.
Data: <xg Œ’ > 78 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001928C065E90, 16 bytes long.
Data: <Pg Œ’ > 50 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001928C064A00, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001928C0658A0, 16 bytes long.
Data: <hè Œ’ > 68 E8 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001928C05FC90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001928C0662F0, 16 bytes long.
Data: <@è Œ’ > 40 E8 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001928C065A30, 16 bytes long.
Data: < è Œ’ > 18 E8 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001928C0662A0, 16 bytes long.
Data: <ðç Œ’ > F0 E7 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001928C066070, 16 bytes long.
Data: <Èç Œ’ > C8 E7 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001928C065530, 16 bytes long.
Data: < ç Œ’ > A0 E7 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001928C065AD0, 16 bytes long.
Data: <xç Œ’ > 78 E7 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001928C05FED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001928C065D00, 16 bytes long.
Data: <Pç Œ’ > 50 E7 05 8C 92 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001928C05E750, 320 bytes long.
Data: < ] Œ’ Ðþ Œ’ > 00 5D 06 8C 92 01 00 00 D0 FE 05 8C 92 01 00 00
{275} normal block at 0x000001928C065C60, 16 bytes long.
Data: <0g Œ’ > 30 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001928C0655D0, 16 bytes long.
Data: < g Œ’ > 08 67 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001928C05FCF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001928C066020, 16 bytes long.
Data: <àf Œ’ > E0 66 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001928C05FB10, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001928C065850, 16 bytes long.
Data: <(f Œ’ > 28 66 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001928C065990, 16 bytes long.
Data: < f Œ’ > 00 66 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001928C065A80, 16 bytes long.
Data: <Øe Œ’ > D8 65 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001928C065F30, 16 bytes long.
Data: <°e Œ’ > B0 65 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001928C065DF0, 16 bytes long.
Data: < e Œ’ > 88 65 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001928C0656C0, 16 bytes long.
Data: <`e Œ’ > 60 65 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001928C0659E0, 16 bytes long.
Data: < P Œ’ > 20 50 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001928C065020, 40 bytes long.
Data: <àY Œ’ ¢× ’ > E0 59 06 8C 92 01 00 00 20 A2 D7 8D 92 01 00 00
{261} normal block at 0x000001928C066250, 16 bytes long.
Data: <@e Œ’ > 40 65 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001928C065620, 16 bytes long.
Data: < e Œ’ > 18 65 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001928C05FC30, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001928C065DA0, 16 bytes long.
Data: <ðd Œ’ > F0 64 06 8C 92 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001928C0664F0, 992 bytes long.
Data: < ] Œ’ 0ü Œ’ > A0 5D 06 8C 92 01 00 00 30 FC 05 8C 92 01 00 00
{93} normal block at 0x000001928C060470, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001928C05EE90, 16 bytes long.
Data: < ï Œ’ > 10 EF 04 8C 92 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001928C04EF10, 40 bytes long.
Data: < î Œ’ p Œ’ > 90 EE 05 8C 92 01 00 00 70 04 06 8C 92 01 00 00
{70} normal block at 0x000001928C05F160, 16 bytes long.
Data: < ê8F÷ > 80 EA 38 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001928C05F7A0, 16 bytes long.
Data: <@é8F÷ > 40 E9 38 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001928C05F5C0, 16 bytes long.
Data: <øW5F÷ > F8 57 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001928C05ED50, 16 bytes long.
Data: <ØW5F÷ > D8 57 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001928C05EF80, 16 bytes long.
Data: <P 5F÷ > 50 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001928C05EB20, 16 bytes long.
Data: <0 5F÷ > 30 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001928C05F430, 16 bytes long.
Data: <à 5F÷ > E0 02 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001928C05F660, 16 bytes long.
Data: < 5F÷ > 10 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001928C05EF30, 16 bytes long.
Data: <p 5F÷ > 70 04 35 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001928C05F110, 16 bytes long.
Data: < À3F÷ > 18 C0 33 46 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra