Task 38644679
| Name | shp2_A22_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4698_6 |
| Workunit | 31589745 |
| Created | 9 May 2026, 5:50:31 UTC |
| Sent | 9 May 2026, 5:50:33 UTC |
| Report deadline | 14 May 2026, 5:50:33 UTC |
| Received | 9 May 2026, 6:45:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652185 |
| Run time | 6 min 2 sec |
| CPU time | 5 min |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 110,986.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 749.49 MB |
| Peak swap size | 7.34 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>
08:40:15 (4072): wrapper (7.9.26016): starting
08:40:15 (4072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A13_0.pdb
QB_A22_A13_0.xml
QB_A22_A13.inpcrd
QB_A22_A13_input.yaml
QB_A22_A13.pdb
QB_A22_A13.prmtop
QB_A22_A13_sys.xml
run.bat
run.sh
08:40:17 (4072): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:40:17 (4072): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
08:45:27 (4072): C:/Windows/system32/cmd.exe exited; CPU time 300.015625
08:45:27 (4072): app exit status: 0x16
08:45:27 (4072): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 4758429 bytes.
Dumping objects ->
{3835231} normal block at 0x000001A9AD6BA780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835220} normal block at 0x000001A9AD6BA710, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835209} normal block at 0x000001A9AD6BA470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835198} normal block at 0x000001A9AD6B9D70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835187} normal block at 0x000001A9AD6BA400, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835156} normal block at 0x000001A9AF3C51C0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835145} normal block at 0x000001A9AD6EEC10, 141 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) : {3835142} normal block at 0x000001A9AD691620, 8 bytes long.
Data: < ¯­© > 00 00 AF AD A9 01 00 00
{3834545} normal block at 0x000001A9AD6EF290, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833963} normal block at 0x000001A9AD690AE0, 8 bytes long.
Data: <Àä$¯© > C0 E4 24 AF A9 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001A9AD686DE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001A9AD688AC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001A9AD696580, 16 bytes long.
Data: <Øvi­© > D8 76 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001A9AD696C60, 16 bytes long.
Data: <°vi­© > B0 76 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001A9AD692760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001A9AD696490, 16 bytes long.
Data: < vi­© > 88 76 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001A9AD696AD0, 16 bytes long.
Data: <`vi­© > 60 76 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001A9AD697070, 16 bytes long.
Data: <8vi­© > 38 76 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001A9AD6966C0, 16 bytes long.
Data: < vi­© > 10 76 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001A9AD695070, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001A9AD6972A0, 16 bytes long.
Data: <¨ùg­© > A8 F9 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001A9AD692160, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001A9AD696A80, 16 bytes long.
Data: < ùg­© > 80 F9 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001A9AD696A30, 16 bytes long.
Data: <Xùg­© > 58 F9 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001A9AD697160, 16 bytes long.
Data: <0ùg­© > 30 F9 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001A9AD696DF0, 16 bytes long.
Data: < ùg­© > 08 F9 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001A9AD697200, 16 bytes long.
Data: <àøg­© > E0 F8 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001A9AD697250, 16 bytes long.
Data: <¸øg­© > B8 F8 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001A9AD6925E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001A9AD6967B0, 16 bytes long.
Data: < øg­© > 90 F8 67 AD A9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001A9AD67F890, 320 bytes long.
Data: <°gi­© à%i­© > B0 67 69 AD A9 01 00 00 E0 25 69 AD A9 01 00 00
{277} normal block at 0x000001A9AD6969E0, 16 bytes long.
Data: <ðui­© > F0 75 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001A9AD696CB0, 16 bytes long.
Data: <Èui­© > C8 75 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001A9AD692640, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001A9AD696990, 16 bytes long.
Data: < ui­© > A0 75 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001A9AD691920, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001A9AD6965D0, 16 bytes long.
Data: <èti­© > E8 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001A9AD6971B0, 16 bytes long.
Data: <Àti­© > C0 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001A9AD696670, 16 bytes long.
Data: < ti­© > 98 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001A9AD6968A0, 16 bytes long.
Data: <pti­© > 70 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001A9AD6970C0, 16 bytes long.
Data: <Hti­© > 48 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001A9AD696710, 16 bytes long.
Data: < ti­© > 20 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001A9AD697110, 16 bytes long.
Data: < Pi­© > 00 50 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001A9AD695000, 40 bytes long.
Data: < qi­© ÀQ<¯© > 10 71 69 AD A9 01 00 00 C0 51 3C AF A9 01 00 00
{263} normal block at 0x000001A9AD6968F0, 16 bytes long.
Data: < ti­© > 00 74 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001A9AD696F30, 16 bytes long.
Data: <Øsi­© > D8 73 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001A9AD691BC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001A9AD696940, 16 bytes long.
Data: <°si­© > B0 73 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001A9AD6973B0, 992 bytes long.
Data: <@ii­© À i­© > 40 69 69 AD A9 01 00 00 C0 1B 69 AD A9 01 00 00
{95} normal block at 0x000001A9AD692460, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001A9AD690B30, 16 bytes long.
Data: <ÐMi­© > D0 4D 69 AD A9 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001A9AD694DD0, 40 bytes long.
Data: <0 i­© `$i­© > 30 0B 69 AD A9 01 00 00 60 24 69 AD A9 01 00 00
{72} normal block at 0x000001A9AD691530, 16 bytes long.
Data: < êkµö > 80 EA 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001A9AD690C20, 16 bytes long.
Data: <@ékµö > 40 E9 6B B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001A9AD690BD0, 16 bytes long.
Data: <øWhµö > F8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001A9AD690950, 16 bytes long.
Data: <ØWhµö > D8 57 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001A9AD691670, 16 bytes long.
Data: <P hµö > 50 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001A9AD691170, 16 bytes long.
Data: <0 hµö > 30 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001A9AD690EA0, 16 bytes long.
Data: <à hµö > E0 02 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001A9AD690C70, 16 bytes long.
Data: < hµö > 10 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001A9AD690FE0, 16 bytes long.
Data: <p hµö > 70 04 68 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001A9AD6916C0, 16 bytes long.
Data: < Àfµö > 18 C0 66 B5 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra