Task 38625366
| Name | cdk8_A02_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND5953_0 |
| Workunit | 31575598 |
| Created | 23 Apr 2026, 15:16:21 UTC |
| Sent | 23 Apr 2026, 15:16:27 UTC |
| Report deadline | 28 Apr 2026, 15:16:27 UTC |
| Received | 23 Apr 2026, 15:19:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649917 |
| Run time | 2 min 6 sec |
| CPU time | 47 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 44,484.92 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 614.79 MB |
| Peak swap size | 9.46 GB |
| Peak disk usage | 1.61 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>
17:16:48 (39616): wrapper (7.9.26016): starting
17:16:48 (39616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A01_0.pdb
QB_A02_A01_0.xml
QB_A02_A01.inpcrd
QB_A02_A01_input.yaml
QB_A02_A01.pdb
QB_A02_A01.prmtop
QB_A02_A01_sys.xml
run.bat
run.sh
17:16:50 (39616): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:50 (39616): 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 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\openmm_async_re.py", line 443, in __init__
self.openmm_workers.append(ommworkercls(self.basename, ommsys, self.keywords, node_info = node, compute = True, logger = self.logger))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 251, in _openmm_worker_makecontext
self.simulation = Simulation(self.topology, self.system, self.integrator, self.platform, self.platform_properties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Illegal value for DeviceIndex: 1
17:18:05 (39616): C:/Windows/system32/cmd.exe exited; CPU time 47.937500
17:18:05 (39616): app exit status: 0x16
17:18:05 (39616): 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: 1791791 bytes.
Dumping objects ->
{3835540} normal block at 0x00000236CA87BCC0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835529} normal block at 0x00000236C8C34280, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835518} normal block at 0x00000236C8C34210, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835507} normal block at 0x00000236C8C347C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835496} normal block at 0x00000236C8C343D0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835465} normal block at 0x00000236CA8C9F50, 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) : {3835452} normal block at 0x00000236C8C2D500, 8 bytes long.
Data: < É6 > 00 00 00 C9 36 02 00 00
{3833951} normal block at 0x00000236C8C2D190, 8 bytes long.
Data: < ÕÁÈ6 > A0 D5 C1 C8 36 02 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000236C8C217A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000236C8C229D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000236C8C35180, 16 bytes long.
Data: <¸_ÃÈ6 > B8 5F C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000236C8C34E10, 16 bytes long.
Data: < _ÃÈ6 > 90 5F C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000236C8C303E0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000236C8C34FF0, 16 bytes long.
Data: <h_ÃÈ6 > 68 5F C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000236C8C34DC0, 16 bytes long.
Data: <@_ÃÈ6 > 40 5F C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000236C8C34FA0, 16 bytes long.
Data: < _ÃÈ6 > 18 5F C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000236C8C35B80, 16 bytes long.
Data: <ð^ÃÈ6 > F0 5E C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000236C8C34670, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000236C8C35630, 16 bytes long.
Data: <X³ÁÈ6 > 58 B3 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000236C8C302C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000236C8C35A40, 16 bytes long.
Data: <0³ÁÈ6 > 30 B3 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000236C8C355E0, 16 bytes long.
Data: < ³ÁÈ6 > 08 B3 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000236C8C35B30, 16 bytes long.
Data: <à²ÁÈ6 > E0 B2 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000236C8C34CD0, 16 bytes long.
Data: <¸²ÁÈ6 > B8 B2 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000236C8C35130, 16 bytes long.
Data: < ²ÁÈ6 > 90 B2 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000236C8C34D70, 16 bytes long.
Data: <h²ÁÈ6 > 68 B2 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000236C8C30380, 32 bytes long.
Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55
{273} normal block at 0x00000236C8C34F50, 16 bytes long.
Data: <@²ÁÈ6 > 40 B2 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000236C8C1B240, 320 bytes long.
Data: <POÃÈ6 ÃÈ6 > 50 4F C3 C8 36 02 00 00 80 03 C3 C8 36 02 00 00
{271} normal block at 0x00000236C8C359A0, 16 bytes long.
Data: <Ð^ÃÈ6 > D0 5E C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000236C8C35AE0, 16 bytes long.
Data: <¨^ÃÈ6 > A8 5E C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000236C8C30980, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000236C8C35950, 16 bytes long.
Data: < ^ÃÈ6 > 80 5E C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000236C8C30F80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000236C8C35310, 16 bytes long.
Data: <È]ÃÈ6 > C8 5D C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000236C8C358B0, 16 bytes long.
Data: < ]ÃÈ6 > A0 5D C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000236C8C34D20, 16 bytes long.
Data: <x]ÃÈ6 > 78 5D C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000236C8C34F00, 16 bytes long.
Data: <P]ÃÈ6 > 50 5D C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000236C8C350E0, 16 bytes long.
Data: <(]ÃÈ6 > 28 5D C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000236C8C352C0, 16 bytes long.
Data: < ]ÃÈ6 > 00 5D C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000236C8C35A90, 16 bytes long.
Data: <`CÃÈ6 > 60 43 C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000236C8C34360, 40 bytes long.
Data: < ZÃÈ6 PŸŒÊ6 > 90 5A C3 C8 36 02 00 00 50 9F 8C CA 36 02 00 00
{257} normal block at 0x00000236C8C359F0, 16 bytes long.
Data: <à\ÃÈ6 > E0 5C C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000236C8C34E60, 16 bytes long.
Data: <¸\ÃÈ6 > B8 5C C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000236C8C30200, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000236C8C35720, 16 bytes long.
Data: < \ÃÈ6 > 90 5C C3 C8 36 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000236C8C35C90, 992 bytes long.
Data: < WÃÈ6 ÃÈ6 > 20 57 C3 C8 36 02 00 00 00 02 C3 C8 36 02 00 00
{89} normal block at 0x00000236C8C30740, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000236C8C2D3C0, 16 bytes long.
Data: < ÅÁÈ6 > 10 C5 C1 C8 36 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000236C8C1C510, 40 bytes long.
Data: <ÀÓÂÈ6 @ ÃÈ6 > C0 D3 C2 C8 36 02 00 00 40 07 C3 C8 36 02 00 00
{66} normal block at 0x00000236C8C2CCE0, 16 bytes long.
Data: < êô‚÷ > 80 EA F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000236C8C2D7D0, 16 bytes long.
Data: <@éô‚÷ > 40 E9 F4 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000236C8C2D780, 16 bytes long.
Data: <øWñ‚÷ > F8 57 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000236C8C2D050, 16 bytes long.
Data: <ØWñ‚÷ > D8 57 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000236C8C2D640, 16 bytes long.
Data: <P ñ‚÷ > 50 04 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000236C8C2CB50, 16 bytes long.
Data: <0 ñ‚÷ > 30 04 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000236C8C2C920, 16 bytes long.
Data: <à ñ‚÷ > E0 02 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000236C8C2C8D0, 16 bytes long.
Data: < ñ‚÷ > 10 04 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000236C8C2CC90, 16 bytes long.
Data: <p ñ‚÷ > 70 04 F1 82 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000236C8C2CAB0, 16 bytes long.
Data: < Àï‚÷ > 18 C0 EF 82 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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