Task 38643201
| Name | shp2_A08_A02_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6485_2 |
| Workunit | 31589626 |
| Created | 7 May 2026, 11:08:42 UTC |
| Sent | 7 May 2026, 11:08:52 UTC |
| Report deadline | 12 May 2026, 11:08:52 UTC |
| Received | 7 May 2026, 11:25:30 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631297 |
| Run time | 15 min 3 sec |
| CPU time | 13 min 43 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,402.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 785.25 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 3.92 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:10:05 (21440): wrapper (7.9.26016): starting
13:10:05 (21440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
13:10:07 (21440): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:10:07 (21440): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
13:24:02 (21440): C:/Windows/system32/cmd.exe exited; CPU time 823.343750
13:24:02 (21440): app exit status: 0x16
13:24:02 (21440): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 13017645 bytes.
Dumping objects ->
{3835245} normal block at 0x000002CF968708B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835234} normal block at 0x000002CF96871330, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835223} normal block at 0x000002CF96870990, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835212} normal block at 0x000002CF968712C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835201} normal block at 0x000002CF96870AE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835170} normal block at 0x000002CF96970200, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835159} normal block at 0x000002CF96988D80, 102 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) : {3835156} normal block at 0x000002CF94D40AA0, 8 bytes long.
Data: < Ë”Ï > 00 00 CB 94 CF 02 00 00
{3834553} normal block at 0x000002CF96989A90, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000002CF94D40E60, 8 bytes long.
Data: < íœ–Ï > A0 ED 9C 96 CF 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002CF94D2DA70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002CF94D28CF0, 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 0x000002CF94D410E0, 16 bytes long.
Data: <H¤Ó”Ï > 48 A4 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002CF94D40FF0, 16 bytes long.
Data: < ¤Ó”Ï > 20 A4 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002CF94D38CE0, 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 0x000002CF94D40A50, 16 bytes long.
Data: <ø£Ó”Ï > F8 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002CF94D40730, 16 bytes long.
Data: <Ð£Ó”Ï > D0 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CF94D41590, 16 bytes long.
Data: <¨£Ó”Ï > A8 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CF94D40F50, 16 bytes long.
Data: < £Ó”Ï > 80 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002CF94D3A930, 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 0x000002CF94D40A00, 16 bytes long.
Data: <X¦Ó”Ï > 58 A6 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002CF94D38DA0, 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 0x000002CF94D41540, 16 bytes long.
Data: <0¦Ó”Ï > 30 A6 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002CF94D40CD0, 16 bytes long.
Data: < ¦Ó”Ï > 08 A6 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CF94D40C30, 16 bytes long.
Data: <à¥Ó”Ï > E0 A5 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CF94D414A0, 16 bytes long.
Data: <¸¥Ó”Ï > B8 A5 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CF94D409B0, 16 bytes long.
Data: < ¥Ó”Ï > 90 A5 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CF94D40960, 16 bytes long.
Data: <h¥Ó”Ï > 68 A5 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002CF94D39BE0, 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 0x000002CF94D408C0, 16 bytes long.
Data: <@¥Ó”Ï > 40 A5 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002CF94D3A540, 320 bytes long.
Data: <À Ô”Ï à›Ó”Ï > C0 08 D4 94 CF 02 00 00 E0 9B D3 94 CF 02 00 00
{278} normal block at 0x000002CF94D41450, 16 bytes long.
Data: <`£Ó”Ï > 60 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002CF94D40FA0, 16 bytes long.
Data: <8£Ó”Ï > 38 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002CF94D39A60, 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 0x000002CF94D414F0, 16 bytes long.
Data: < £Ó”Ï > 10 A3 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002CF94D39340, 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 0x000002CF94D40EB0, 16 bytes long.
Data: <X¢Ó”Ï > 58 A2 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002CF94D40BE0, 16 bytes long.
Data: <0¢Ó”Ï > 30 A2 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CF94D41090, 16 bytes long.
Data: < ¢Ó”Ï > 08 A2 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CF94D40C80, 16 bytes long.
Data: <à¡Ó”Ï > E0 A1 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CF94D413B0, 16 bytes long.
Data: <¸¡Ó”Ï > B8 A1 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002CF94D40910, 16 bytes long.
Data: < ¡Ó”Ï > 90 A1 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CF94D40D70, 16 bytes long.
Data: <À¨Ó”Ï > C0 A8 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002CF94D3A8C0, 40 bytes long.
Data: <p Ô”Ï —–Ï > 70 0D D4 94 CF 02 00 00 00 02 97 96 CF 02 00 00
{264} normal block at 0x000002CF94D40820, 16 bytes long.
Data: <p¡Ó”Ï > 70 A1 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002CF94D41130, 16 bytes long.
Data: <H¡Ó”Ï > 48 A1 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002CF94D39AC0, 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 0x000002CF94D40B90, 16 bytes long.
Data: < ¡Ó”Ï > 20 A1 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002CF94D3A120, 992 bytes long.
Data: < Ô”Ï ÀšÓ”Ï > 90 0B D4 94 CF 02 00 00 C0 9A D3 94 CF 02 00 00
{96} normal block at 0x000002CF94D39B80, 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 0x000002CF94D2C680, 16 bytes long.
Data: <à§Ó”Ï > E0 A7 D3 94 CF 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000002CF94D3A7E0, 40 bytes long.
Data: < ÆÒ”Ï ›Ó”Ï > 80 C6 D2 94 CF 02 00 00 80 9B D3 94 CF 02 00 00
{73} normal block at 0x000002CF94D2C4A0, 16 bytes long.
Data: < êë;ö > 80 EA EB 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002CF94D2C450, 16 bytes long.
Data: <@éë;ö > 40 E9 EB 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002CF94D2C3B0, 16 bytes long.
Data: <øWè;ö > F8 57 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002CF94D2C2C0, 16 bytes long.
Data: <ØWè;ö > D8 57 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CF94D2C360, 16 bytes long.
Data: <P è;ö > 50 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CF94D2C270, 16 bytes long.
Data: <0 è;ö > 30 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CF94D2C5E0, 16 bytes long.
Data: <à è;ö > E0 02 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CF94D2C220, 16 bytes long.
Data: < è;ö > 10 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CF94D2C130, 16 bytes long.
Data: <p è;ö > 70 04 E8 3B F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002CF94D2C0E0, 16 bytes long.
Data: < Àæ;ö > 18 C0 E6 3B F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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