Task 38628196
| Name | cdk8_A24_A05_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND8043_1 |
| Workunit | 31575709 |
| Created | 24 Apr 2026, 16:47:49 UTC |
| Sent | 24 Apr 2026, 16:47:55 UTC |
| Report deadline | 29 Apr 2026, 16:47:55 UTC |
| Received | 25 Apr 2026, 13:47:58 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650089 |
| Run time | 7 hours 36 min 16 sec |
| CPU time | 7 hours 36 min 16 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,744.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.00 GB |
| Peak swap size | 25.35 GB |
| Peak disk usage | 3.23 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>
08:23:45 (20776): wrapper (7.9.26016): starting
08:23:45 (20776): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
08:23:47 (20776): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:23:47 (20776): 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
15:46:18 (20776): C:/Windows/system32/cmd.exe exited; CPU time 27376.203125
15:46:18 (20776): app exit status: 0x16
15:46:18 (20776): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 962649104 bytes.
Dumping objects ->
{3835556} normal block at 0x0000026020D807F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000002601EDD4BB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835534} normal block at 0x000002601EDD4A60, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835523} normal block at 0x000002601EDD49F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x000002601EDD4980, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835481} normal block at 0x0000026020DF4D40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835470} normal block at 0x0000026020E0C880, 85 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) : {3835467} normal block at 0x000002601EDCD980, 8 bytes long.
Data: < ` > 00 00 8D 20 60 02 00 00
{3834685} normal block at 0x0000026020E0DAA0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833955} normal block at 0x000002601EDCD2F0, 8 bytes long.
Data: <pñ× ` > 70 F1 D7 20 60 02 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002601EDC1820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002601EDBF2D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000002601EDD5CB0, 16 bytes long.
Data: <(gÝ ` > 28 67 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002601EDD5D00, 16 bytes long.
Data: < gÝ ` > 00 67 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002601EDD07C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000002601EDD6390, 16 bytes long.
Data: <ØfÝ ` > D8 66 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002601EDD6340, 16 bytes long.
Data: <°fÝ ` > B0 66 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002601EDD5B20, 16 bytes long.
Data: < fÝ ` > 88 66 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002601EDD5A30, 16 bytes long.
Data: <`fÝ ` > 60 66 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002601EDD4910, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000002601EDD62F0, 16 bytes long.
Data: <ø¶Û ` > F8 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002601EDD0880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000002601EDD5620, 16 bytes long.
Data: <Ð¶Û ` > D0 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002601EDD58F0, 16 bytes long.
Data: <¨¶Û ` > A8 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002601EDD5800, 16 bytes long.
Data: < ¶Û ` > 80 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002601EDD62A0, 16 bytes long.
Data: <X¶Û ` > 58 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002601EDD5C10, 16 bytes long.
Data: <0¶Û ` > 30 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002601EDD5C60, 16 bytes long.
Data: < ¶Û ` > 08 B6 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002601EDD11E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000002601EDD58A0, 16 bytes long.
Data: <àµÛ ` > E0 B5 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002601EDBB5E0, 320 bytes long.
Data: < XÝ ` à Ý ` > A0 58 DD 1E 60 02 00 00 E0 11 DD 1E 60 02 00 00
{273} normal block at 0x000002601EDD5990, 16 bytes long.
Data: <@fÝ ` > 40 66 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002601EDD5E40, 16 bytes long.
Data: < fÝ ` > 18 66 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002601EDD12A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000002601EDD6070, 16 bytes long.
Data: <ðeÝ ` > F0 65 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002601EDD1300, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000002601EDD5710, 16 bytes long.
Data: <8eÝ ` > 38 65 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002601EDD5940, 16 bytes long.
Data: < eÝ ` > 10 65 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002601EDD5FD0, 16 bytes long.
Data: <èdÝ ` > E8 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002601EDD6250, 16 bytes long.
Data: <ÀdÝ ` > C0 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002601EDD5DF0, 16 bytes long.
Data: < dÝ ` > 98 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002601EDD59E0, 16 bytes long.
Data: <pdÝ ` > 70 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002601EDD54E0, 16 bytes long.
Data: < HÝ ` > A0 48 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002601EDD48A0, 40 bytes long.
Data: <àTÝ ` @Mß ` > E0 54 DD 1E 60 02 00 00 40 4D DF 20 60 02 00 00
{259} normal block at 0x000002601EDD55D0, 16 bytes long.
Data: <PdÝ ` > 50 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002601EDD61B0, 16 bytes long.
Data: <(dÝ ` > 28 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002601EDD1660, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000002601EDD5B70, 16 bytes long.
Data: < dÝ ` > 00 64 DD 1E 60 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002601EDD6400, 992 bytes long.
Data: <p[Ý ` ` Ý ` > 70 5B DD 1E 60 02 00 00 60 16 DD 1E 60 02 00 00
{91} normal block at 0x000002601EDD1000, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000002601EDCD5C0, 16 bytes long.
Data: <àÈÛ ` > E0 C8 DB 1E 60 02 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000002601EDBC8E0, 40 bytes long.
Data: <ÀÕÜ ` Ý ` > C0 D5 DC 1E 60 02 00 00 00 10 DD 1E 60 02 00 00
{68} normal block at 0x000002601EDCD840, 16 bytes long.
Data: < êr¯÷ > 80 EA 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002601EDCD570, 16 bytes long.
Data: <@ér¯÷ > 40 E9 72 AF F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002601EDCD200, 16 bytes long.
Data: <øWo¯÷ > F8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002601EDCD7F0, 16 bytes long.
Data: <ØWo¯÷ > D8 57 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002601EDCDCF0, 16 bytes long.
Data: <P o¯÷ > 50 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002601EDCD110, 16 bytes long.
Data: <0 o¯÷ > 30 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002601EDCDDE0, 16 bytes long.
Data: <à o¯÷ > E0 02 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002601EDCD7A0, 16 bytes long.
Data: < o¯÷ > 10 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002601EDCDBB0, 16 bytes long.
Data: <p o¯÷ > 70 04 6F AF F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002601EDCD520, 16 bytes long.
Data: < Àm¯÷ > 18 C0 6D AF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra