Task 38644583
| Name | shp2_A20_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4861_2 |
| Workunit | 31589702 |
| Created | 8 May 2026, 23:12:51 UTC |
| Sent | 8 May 2026, 23:12:54 UTC |
| Report deadline | 13 May 2026, 23:12:54 UTC |
| Received | 9 May 2026, 5:34:26 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650215 |
| Run time | 7 min 15 sec |
| CPU time | 6 min 34 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 23,990.29 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 771.56 MB |
| Peak swap size | 10.06 GB |
| Peak disk usage | 2.81 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>
07:27:16 (27524): wrapper (7.9.26016): starting
07:27:16 (27524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
07:27:17 (27524): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:27:17 (27524): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
07:33:57 (27524): C:/Windows/system32/cmd.exe exited; CPU time 394.156250
07:33:57 (27524): app exit status: 0x16
07:33:57 (27524): 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: 6463657 bytes.
Dumping objects ->
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{3835519} normal block at 0x000002122B5EA6C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x000002122B5EA960, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835497} normal block at 0x000002122B5EAC00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835486} normal block at 0x000002122B5C07A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835455} normal block at 0x000002122D2FADF0, 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) : {3835442} normal block at 0x000002122B5BDE50, 8 bytes long.
Data: < ¾+ > 00 00 BE 2B 12 02 00 00
{3833967} normal block at 0x000002122B5BDF40, 8 bytes long.
Data: < ØZ+ > 00 D8 5A 2B 12 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002122B5B0AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002122B5B2570, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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{298} normal block at 0x000002122B5C5540, 16 bytes long.
Data: < g\+ > 10 67 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002122B5C1A00, 32 bytes long.
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Data: <èf\+ > E8 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
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Data: <Àf\+ > C0 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
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Data: < f\+ > 98 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002122B5C5900, 16 bytes long.
Data: <pf\+ > 70 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002122B5C0810, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000002122B5C5F90, 16 bytes long.
Data: <(ÿZ+ > 28 FF 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002122B5C0B00, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000002122B5C6170, 16 bytes long.
Data: < ÿZ+ > 00 FF 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002122B5C5D10, 16 bytes long.
Data: <ØþZ+ > D8 FE 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002122B5C6120, 16 bytes long.
Data: <°þZ+ > B0 FE 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002122B5C6210, 16 bytes long.
Data: < þZ+ > 88 FE 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002122B5C5AE0, 16 bytes long.
Data: <`þZ+ > 60 FE 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002122B5C5F40, 16 bytes long.
Data: <8þZ+ > 38 FE 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002122B5C1340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000002122B5C5860, 16 bytes long.
Data: < þZ+ > 10 FE 5A 2B 12 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002122B5AFE10, 320 bytes long.
Data: <`X\+ @ \+ > 60 58 5C 2B 12 02 00 00 40 13 5C 2B 12 02 00 00
{279} normal block at 0x000002122B5C54F0, 16 bytes long.
Data: <Pf\+ > 50 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002122B5C54A0, 16 bytes long.
Data: <(f\+ > 28 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002122B5C0C20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000002122B5C5BD0, 16 bytes long.
Data: < f\+ > 00 66 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002122B5C1280, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000002122B5C56D0, 16 bytes long.
Data: <He\+ > 48 65 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002122B5C5DB0, 16 bytes long.
Data: < e\+ > 20 65 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002122B5C5590, 16 bytes long.
Data: <ød\+ > F8 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002122B5C5EF0, 16 bytes long.
Data: <Ðd\+ > D0 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002122B5C5EA0, 16 bytes long.
Data: <¨d\+ > A8 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002122B5C5B30, 16 bytes long.
Data: < d\+ > 80 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002122B5C5A90, 16 bytes long.
Data: < \+ > 80 08 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002122B5C0880, 40 bytes long.
Data: < Z\+ ð­/- > 90 5A 5C 2B 12 02 00 00 F0 AD 2F 2D 12 02 00 00
{265} normal block at 0x000002122B5C5450, 16 bytes long.
Data: <`d\+ > 60 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002122B5C5E00, 16 bytes long.
Data: <8d\+ > 38 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002122B5C0C80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000002122B5C60D0, 16 bytes long.
Data: < d\+ > 10 64 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002122B5C6410, 992 bytes long.
Data: <Ð`\+ \+ > D0 60 5C 2B 12 02 00 00 80 0C 5C 2B 12 02 00 00
{97} normal block at 0x000002122B5C16A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002122B5BDCC0, 16 bytes long.
Data: < \+ > 90 04 5C 2B 12 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002122B5C0490, 40 bytes long.
Data: <ÀÜ[+   \+ > C0 DC 5B 2B 12 02 00 00 A0 16 5C 2B 12 02 00 00
{74} normal block at 0x000002122B5BD630, 16 bytes long.
Data: < êß–ö > 80 EA DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002122B5BD810, 16 bytes long.
Data: <@éß–ö > 40 E9 DF 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002122B5BD0E0, 16 bytes long.
Data: <øWÜ–ö > F8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002122B5BD310, 16 bytes long.
Data: <ØWÜ–ö > D8 57 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002122B5BD4A0, 16 bytes long.
Data: <P Ü–ö > 50 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002122B5BDE00, 16 bytes long.
Data: <0 Ü–ö > 30 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002122B5BD9A0, 16 bytes long.
Data: <à Ü–ö > E0 02 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002122B5BD540, 16 bytes long.
Data: < Ü–ö > 10 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002122B5BD950, 16 bytes long.
Data: <p Ü–ö > 70 04 DC 96 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002122B5BDEA0, 16 bytes long.
Data: < ÀÚ–ö > 18 C0 DA 96 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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