Task 38643797
| Name | shp2_A11_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7557_6 |
| Workunit | 31589648 |
| Created | 7 May 2026, 19:34:50 UTC |
| Sent | 7 May 2026, 19:35:09 UTC |
| Report deadline | 12 May 2026, 19:35:09 UTC |
| Received | 7 May 2026, 21:15:40 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602451 |
| Run time | 1 hours 38 min 18 sec |
| CPU time | 1 hours 36 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,202.88 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 711.67 MB |
| Peak swap size | 5.28 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Operativsystemet kan ikke kj�re (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
21:35:55 (16772): wrapper (7.9.26016): starting
21:35:55 (16772): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
21:35:56 (16772): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:35:56 (16772): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
23:14:10 (16772): C:/Windows/system32/cmd.exe exited; CPU time 5762.062500
23:14:10 (16772): app exit status: 0x16
23:14:10 (16772): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 83393569 bytes.
Dumping objects ->
{3835511} normal block at 0x000001A147F253E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835500} normal block at 0x000001A147F25290, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835489} normal block at 0x000001A147F25220, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835478} normal block at 0x000001A147F251B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835467} normal block at 0x000001A147F255A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835436} normal block at 0x000001A149C45AF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835423} normal block at 0x000001A147F1DF00, 8 bytes long.
Data: < @H¡ > 00 00 40 48 A1 01 00 00
{3833965} normal block at 0x000001A147F1D690, 8 bytes long.
Data: <p×ðG¡ > 70 D7 F0 47 A1 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001A147F10F30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001A147F124D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001A147F26510, 16 bytes long.
Data: <ÈkòG¡ > C8 6B F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001A147F26060, 16 bytes long.
Data: < kòG¡ > A0 6B F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A147F219A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001A147F258E0, 16 bytes long.
Data: <xkòG¡ > 78 6B F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001A147F26100, 16 bytes long.
Data: <PkòG¡ > 50 6B F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A147F259D0, 16 bytes long.
Data: <(kòG¡ > 28 6B F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A147F26010, 16 bytes long.
Data: < kòG¡ > 00 6B F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A147F25140, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001A147F26330, 16 bytes long.
Data: <¸ ñG¡ > B8 07 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001A147F211C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001A147F261F0, 16 bytes long.
Data: < ñG¡ > 90 07 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001A147F25930, 16 bytes long.
Data: <h ñG¡ > 68 07 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A147F26420, 16 bytes long.
Data: <@ ñG¡ > 40 07 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A147F26830, 16 bytes long.
Data: < ñG¡ > 18 07 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A147F25C00, 16 bytes long.
Data: <ð ñG¡ > F0 06 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A147F25F20, 16 bytes long.
Data: <È ñG¡ > C8 06 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A147F21040, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001A147F25E30, 16 bytes long.
Data: <  ñG¡ > A0 06 F1 47 A1 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001A147F106A0, 320 bytes long.
Data: <0^òG¡ @ òG¡ > 30 5E F2 47 A1 01 00 00 40 10 F2 47 A1 01 00 00
{278} normal block at 0x000001A147F26290, 16 bytes long.
Data: <àjòG¡ > E0 6A F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001A147F25DE0, 16 bytes long.
Data: <¸jòG¡ > B8 6A F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A147F215E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001A147F25BB0, 16 bytes long.
Data: < jòG¡ > 90 6A F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001A147F213A0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001A147F25CF0, 16 bytes long.
Data: <ØiòG¡ > D8 69 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001A147F26240, 16 bytes long.
Data: <°iòG¡ > B0 69 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A147F25980, 16 bytes long.
Data: < iòG¡ > 88 69 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A147F265B0, 16 bytes long.
Data: <`iòG¡ > 60 69 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A147F25B60, 16 bytes long.
Data: <8iòG¡ > 38 69 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A147F25AC0, 16 bytes long.
Data: < iòG¡ > 10 69 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001A147F25F70, 16 bytes long.
Data: <ÐPòG¡ > D0 50 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A147F250D0, 40 bytes long.
Data: <p_òG¡ ðZÄI¡ > 70 5F F2 47 A1 01 00 00 F0 5A C4 49 A1 01 00 00
{264} normal block at 0x000001A147F26560, 16 bytes long.
Data: <ðhòG¡ > F0 68 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001A147F260B0, 16 bytes long.
Data: <ÈhòG¡ > C8 68 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A147F21880, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001A147F26790, 16 bytes long.
Data: < hòG¡ > A0 68 F2 47 A1 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001A147F268A0, 992 bytes long.
Data: < gòG¡ òG¡ > 90 67 F2 47 A1 01 00 00 80 18 F2 47 A1 01 00 00
{96} normal block at 0x000001A147F21460, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001A147F1DAF0, 16 bytes long.
Data: <pÆðG¡ > 70 C6 F0 47 A1 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001A147F0C670, 40 bytes long.
Data: <ðÚñG¡ ` òG¡ > F0 DA F1 47 A1 01 00 00 60 14 F2 47 A1 01 00 00
{73} normal block at 0x000001A147F1DCD0, 16 bytes long.
Data: < êå«ö > 80 EA E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001A147F1DA00, 16 bytes long.
Data: <@éå«ö > 40 E9 E5 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A147F1DE60, 16 bytes long.
Data: <øWâ«ö > F8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A147F1D4B0, 16 bytes long.
Data: <ØWâ«ö > D8 57 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A147F1D910, 16 bytes long.
Data: <P â«ö > 50 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A147F1D9B0, 16 bytes long.
Data: <0 â«ö > 30 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A147F1DEB0, 16 bytes long.
Data: <à â«ö > E0 02 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A147F1D730, 16 bytes long.
Data: < â«ö > 10 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A147F1D820, 16 bytes long.
Data: <p â«ö > 70 04 E2 AB F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A147F1D140, 16 bytes long.
Data: < Àà«ö > 18 C0 E0 AB F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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