Task 38644469
| Name | shp2_A11_A13_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7692_6 |
| Workunit | 31589646 |
| Created | 8 May 2026, 17:43:33 UTC |
| Sent | 8 May 2026, 17:43:36 UTC |
| Report deadline | 13 May 2026, 17:43:36 UTC |
| Received | 8 May 2026, 21:01:41 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650215 |
| Run time | 39 min 24 sec |
| CPU time | 39 min 15 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 | 770.78 MB |
| Peak swap size | 10.04 GB |
| Peak disk usage | 2.82 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>
22:22:15 (22976): wrapper (7.9.26016): starting
22:22:15 (22976): 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
22:22:17 (22976): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:22:17 (22976): 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
23:01:05 (22976): C:/Windows/system32/cmd.exe exited; CPU time 2354.984375
23:01:05 (22976): app exit status: 0x16
23:01:05 (22976): 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: 36536271 bytes.
Dumping objects ->
{3835530} normal block at 0x00000262C5E9E2E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835519} normal block at 0x00000262C5E9DB00, 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 0x00000262C5E9E190, 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 0x00000262C5E9D780, 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 0x00000262C4175870, 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 0x00000262C5EE61F0, 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 0x00000262C416DD50, 8 bytes long.
Data: < Äb > 00 00 12 C4 62 02 00 00
{3833967} normal block at 0x00000262C416E2F0, 8 bytes long.
Data: <ÐSôÅb > D0 53 F4 C5 62 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000262C4161930, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000262C4162490, 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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Data: <¨q Äb > A8 71 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000262C4176460, 16 bytes long.
Data: < q Äb > 80 71 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000262C41719D0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000262C4176D20, 16 bytes long.
Data: <Xq Äb > 58 71 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000262C41765A0, 16 bytes long.
Data: <0q Äb > 30 71 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000262C4176AA0, 16 bytes long.
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{293} normal block at 0x00000262C4176370, 16 bytes long.
Data: <àp Äb > E0 70 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000262C4175B10, 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 0x00000262C4176550, 16 bytes long.
Data: <è Äb > E8 10 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000262C4171970, 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 0x00000262C4176A00, 16 bytes long.
Data: <À Äb > C0 10 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000262C4176CD0, 16 bytes long.
Data: < Äb > 98 10 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000262C4176B40, 16 bytes long.
Data: <p Äb > 70 10 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000262C4176960, 16 bytes long.
Data: <H Äb > 48 10 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000262C4176910, 16 bytes long.
Data: < Äb > 20 10 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000262C4176820, 16 bytes long.
Data: <ø Äb > F8 0F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000262C4171F10, 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 0x00000262C41769B0, 16 bytes long.
Data: <Ð Äb > D0 0F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000262C4170FD0, 320 bytes long.
Data: <°i Äb Äb > B0 69 17 C4 62 02 00 00 10 1F 17 C4 62 02 00 00
{279} normal block at 0x00000262C4176870, 16 bytes long.
Data: <Àp Äb > C0 70 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000262C4176AF0, 16 bytes long.
Data: < p Äb > 98 70 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000262C4171910, 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 0x00000262C41767D0, 16 bytes long.
Data: <pp Äb > 70 70 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000262C4171E50, 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 0x00000262C41768C0, 16 bytes long.
Data: <¸o Äb > B8 6F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000262C4176500, 16 bytes long.
Data: < o Äb > 90 6F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000262C4175F60, 16 bytes long.
Data: <ho Äb > 68 6F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000262C4176320, 16 bytes long.
Data: <@o Äb > 40 6F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000262C41766E0, 16 bytes long.
Data: < o Äb > 18 6F 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000262C4176280, 16 bytes long.
Data: <ðn Äb > F0 6E 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000262C4175EC0, 16 bytes long.
Data: <0Z Äb > 30 5A 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000262C4175A30, 40 bytes long.
Data: <À^ Äb ðaîÅb > C0 5E 17 C4 62 02 00 00 F0 61 EE C5 62 02 00 00
{265} normal block at 0x00000262C4176410, 16 bytes long.
Data: <Ðn Äb > D0 6E 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000262C4176E10, 16 bytes long.
Data: <¨n Äb > A8 6E 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000262C4171D90, 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 0x00000262C41763C0, 16 bytes long.
Data: < n Äb > 80 6E 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000262C4176E80, 992 bytes long.
Data: <Àc Äb Äb > C0 63 17 C4 62 02 00 00 90 1D 17 C4 62 02 00 00
{97} normal block at 0x00000262C4171C70, 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 0x00000262C416E070, 16 bytes long.
Data: <àX Äb > E0 58 17 C4 62 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000262C41758E0, 40 bytes long.
Data: <pà Äb p Äb > 70 E0 16 C4 62 02 00 00 70 1C 17 C4 62 02 00 00
{74} normal block at 0x00000262C416E340, 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 0x00000262C416E390, 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 0x00000262C416DA80, 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 0x00000262C416DF30, 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 0x00000262C416E430, 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 0x00000262C416DB70, 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 0x00000262C416DD00, 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 0x00000262C416DEE0, 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 0x00000262C416DA30, 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 0x00000262C416DCB0, 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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