Task 38643665
| Name | shp2_A20_A18_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6397_2 |
| Workunit | 31589718 |
| Created | 7 May 2026, 17:11:54 UTC |
| Sent | 7 May 2026, 17:11:56 UTC |
| Report deadline | 12 May 2026, 17:11:56 UTC |
| Received | 7 May 2026, 17:17:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649098 |
| Run time | 4 min 7 sec |
| CPU time | 2 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 91,069.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 853.31 MB |
| Peak swap size | 19.34 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
19:13:00 (69200): wrapper (7.9.26016): starting
19:13:00 (69200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
19:13:02 (69200): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:13:02 (69200): 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
19:16:09 (69200): C:/Windows/system32/cmd.exe exited; CPU time 122.171875
19:16:09 (69200): app exit status: 0x16
19:16:09 (69200): 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: 3708267 bytes.
Dumping objects ->
{3835240} normal block at 0x000001EC24D9CD60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835229} normal block at 0x000001EC24D9C900, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835218} normal block at 0x000001EC22FD4B40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835207} normal block at 0x000001EC22FD4AD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000001EC22FD4A60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835165} normal block at 0x000001EC24DE6AC0, 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) : {3835152} normal block at 0x000001EC22FCD390, 8 bytes long.
Data: < >#ì > 00 00 3E 23 EC 01 00 00
{3833949} normal block at 0x000001EC22FCD6B0, 8 bytes long.
Data: <°Õû"ì > B0 D5 FB 22 EC 01 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001EC22FC13D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001EC22FC2450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001EC22FD60A0, 16 bytes long.
Data: <èhý"ì > E8 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001EC22FD57E0, 16 bytes long.
Data: <Àhý"ì > C0 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001EC22FD08A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001EC22FD5A10, 16 bytes long.
Data: < hý"ì > 98 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001EC22FD5970, 16 bytes long.
Data: <phý"ì > 70 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001EC22FD56F0, 16 bytes long.
Data: <Hhý"ì > 48 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001EC22FD6320, 16 bytes long.
Data: < hý"ì > 20 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001EC22FD4BB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001EC22FD5BF0, 16 bytes long.
Data: <8ñû"ì > 38 F1 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001EC22FD0F60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001EC22FD5920, 16 bytes long.
Data: < ñû"ì > 10 F1 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001EC22FD5A60, 16 bytes long.
Data: <èðû"ì > E8 F0 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001EC22FD5D80, 16 bytes long.
Data: <Àðû"ì > C0 F0 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001EC22FD6410, 16 bytes long.
Data: < ðû"ì > 98 F0 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001EC22FD5D30, 16 bytes long.
Data: <pðû"ì > 70 F0 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001EC22FD62D0, 16 bytes long.
Data: <Hðû"ì > 48 F0 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001EC22FD0B40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001EC22FD58D0, 16 bytes long.
Data: < ðû"ì > 20 F0 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001EC22FBF020, 320 bytes long.
Data: <ÐXý"ì @ ý"ì > D0 58 FD 22 EC 01 00 00 40 0B FD 22 EC 01 00 00
{270} normal block at 0x000001EC22FD5BA0, 16 bytes long.
Data: < hý"ì > 00 68 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001EC22FD6000, 16 bytes long.
Data: <Øgý"ì > D8 67 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001EC22FD0AE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001EC22FD5B50, 16 bytes long.
Data: <°gý"ì > B0 67 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001EC22FD0A80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001EC22FD6280, 16 bytes long.
Data: <øfý"ì > F8 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001EC22FD5CE0, 16 bytes long.
Data: <Ðfý"ì > D0 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001EC22FD59C0, 16 bytes long.
Data: <¨fý"ì > A8 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001EC22FD5F10, 16 bytes long.
Data: < fý"ì > 80 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001EC22FD5E70, 16 bytes long.
Data: <Xfý"ì > 58 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001EC22FD61E0, 16 bytes long.
Data: <0fý"ì > 30 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001EC22FD5740, 16 bytes long.
Data: <ÀNý"ì > C0 4E FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001EC22FD4EC0, 40 bytes long.
Data: <@Wý"ì ÀjÞ$ì > 40 57 FD 22 EC 01 00 00 C0 6A DE 24 EC 01 00 00
{256} normal block at 0x000001EC22FD6230, 16 bytes long.
Data: < fý"ì > 10 66 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001EC22FD60F0, 16 bytes long.
Data: <èeý"ì > E8 65 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001EC22FD17A0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001EC22FD6500, 16 bytes long.
Data: <Àeý"ì > C0 65 FD 22 EC 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001EC22FD65C0, 992 bytes long.
Data: < eý"ì   ý"ì > 00 65 FD 22 EC 01 00 00 A0 17 FD 22 EC 01 00 00
{88} normal block at 0x000001EC22FD1620, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001EC22FCD250, 16 bytes long.
Data: < âû"ì > 00 E2 FB 22 EC 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001EC22FBE200, 40 bytes long.
Data: <PÒü"ì ý"ì > 50 D2 FC 22 EC 01 00 00 20 16 FD 22 EC 01 00 00
{65} normal block at 0x000001EC22FCD1B0, 16 bytes long.
Data: < êG ö > 80 EA 47 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001EC22FCD160, 16 bytes long.
Data: <@éG ö > 40 E9 47 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001EC22FCD2F0, 16 bytes long.
Data: <øWD ö > F8 57 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001EC22FCD340, 16 bytes long.
Data: <ØWD ö > D8 57 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001EC22FCDA70, 16 bytes long.
Data: <P D ö > 50 04 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001EC22FCD980, 16 bytes long.
Data: <0 D ö > 30 04 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001EC22FCD430, 16 bytes long.
Data: <à D ö > E0 02 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001EC22FCD930, 16 bytes long.
Data: < D ö > 10 04 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001EC22FCD660, 16 bytes long.
Data: <p D ö > 70 04 44 98 F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001EC22FCD110, 16 bytes long.
Data: < ÀB ö > 18 C0 42 98 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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