Task 38644038
| Name | shp2_A07_A24_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4898_6 |
| Workunit | 31589621 |
| Created | 8 May 2026, 1:49:36 UTC |
| Sent | 8 May 2026, 1:49:41 UTC |
| Report deadline | 13 May 2026, 1:49:41 UTC |
| Received | 8 May 2026, 1:53:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 652359 |
| Run time | 2 min 14 sec |
| CPU time | 1 min 22 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 15,677.07 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.14 MB |
| Peak swap size | 6.98 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
Le syst�me d�exploitation ne peut pas ex�cuter (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
03:50:23 (37048): wrapper (7.9.26016): starting
03:50:23 (37048): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
03:50:24 (37048): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:50:24 (37048): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
03:52:00 (37048): C:/Windows/system32/cmd.exe exited; CPU time 82.906250
03:52:00 (37048): app exit status: 0x16
03:52:00 (37048): 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: 2069823 bytes.
Dumping objects ->
{3835567} normal block at 0x000001F4439FE0D0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001F4439FD960, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001F441E755C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001F441E75400, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001F441E75780, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001F443A46A80, 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) : {3835479} normal block at 0x000001F441E6E4A0, 8 bytes long.
Data: < ÞAô > 00 00 DE 41 F4 01 00 00
{3833959} normal block at 0x000001F441E6D910, 8 bytes long.
Data: <@è¥Cô > 40 E8 A5 43 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F441E71A80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001F441E66B50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001F441E76440, 16 bytes long.
Data: <8qçAô > 38 71 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F441E76710, 16 bytes long.
Data: < qçAô > 10 71 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F441E70050, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F441E763F0, 16 bytes long.
Data: <èpçAô > E8 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F441E767B0, 16 bytes long.
Data: <ÀpçAô > C0 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F441E763A0, 16 bytes long.
Data: < pçAô > 98 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F441E75F90, 16 bytes long.
Data: <ppçAô > 70 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F441E75320, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001F441E76350, 16 bytes long.
Data: <HöåAô > 48 F6 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F441E70350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001F441E76990, 16 bytes long.
Data: < öåAô > 20 F6 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F441E761C0, 16 bytes long.
Data: <øõåAô > F8 F5 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F441E76080, 16 bytes long.
Data: <ÐõåAô > D0 F5 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F441E76620, 16 bytes long.
Data: <¨õåAô > A8 F5 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F441E76940, 16 bytes long.
Data: < õåAô > 80 F5 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F441E76530, 16 bytes long.
Data: <XõåAô > 58 F5 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F441E70410, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001F441E76AD0, 16 bytes long.
Data: <0õåAô > 30 F5 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F441E5F530, 320 bytes long.
Data: <ÐjçAô çAô > D0 6A E7 41 F4 01 00 00 10 04 E7 41 F4 01 00 00
{275} normal block at 0x000001F441E76490, 16 bytes long.
Data: <PpçAô > 50 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F441E76A80, 16 bytes long.
Data: <(pçAô > 28 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F441E703B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001F441E768F0, 16 bytes long.
Data: < pçAô > 00 70 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F441E6FD50, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F441E75FE0, 16 bytes long.
Data: <HoçAô > 48 6F E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F441E76C60, 16 bytes long.
Data: < oçAô > 20 6F E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F441E760D0, 16 bytes long.
Data: <ønçAô > F8 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F441E76670, 16 bytes long.
Data: <ÐnçAô > D0 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F441E76DA0, 16 bytes long.
Data: <¨nçAô > A8 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F441E765D0, 16 bytes long.
Data: < nçAô > 80 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F441E76260, 16 bytes long.
Data: <ðWçAô > F0 57 E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F441E757F0, 40 bytes long.
Data: <`bçAô j¤Cô > 60 62 E7 41 F4 01 00 00 80 6A A4 43 F4 01 00 00
{261} normal block at 0x000001F441E76800, 16 bytes long.
Data: <`nçAô > 60 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F441E76BC0, 16 bytes long.
Data: <8nçAô > 38 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F441E6FB10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001F441E764E0, 16 bytes long.
Data: < nçAô > 10 6E E7 41 F4 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F441E76E10, 992 bytes long.
Data: <àdçAô ûæAô > E0 64 E7 41 F4 01 00 00 10 FB E6 41 F4 01 00 00
{93} normal block at 0x000001F441E6FCF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001F441E6E810, 16 bytes long.
Data: <ÀñåAô > C0 F1 E5 41 F4 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F441E5F1C0, 40 bytes long.
Data: < èæAô ðüæAô > 10 E8 E6 41 F4 01 00 00 F0 FC E6 41 F4 01 00 00
{70} normal block at 0x000001F441E6E400, 16 bytes long.
Data: < êkÄ÷ > 80 EA 6B C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F441E6D8C0, 16 bytes long.
Data: <@ékÄ÷ > 40 E9 6B C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F441E6E590, 16 bytes long.
Data: <øWhÄ÷ > F8 57 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F441E6DCD0, 16 bytes long.
Data: <ØWhÄ÷ > D8 57 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F441E6DD20, 16 bytes long.
Data: <P hÄ÷ > 50 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F441E6E5E0, 16 bytes long.
Data: <0 hÄ÷ > 30 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F441E6D960, 16 bytes long.
Data: <à hÄ÷ > E0 02 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F441E6E3B0, 16 bytes long.
Data: < hÄ÷ > 10 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F441E6DB40, 16 bytes long.
Data: <p hÄ÷ > 70 04 68 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F441E6DFA0, 16 bytes long.
Data: < ÀfÄ÷ > 18 C0 66 C4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra