Task 38625375
| Name | cdk8_A14_A17_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND8660_0 |
| Workunit | 31575604 |
| Created | 23 Apr 2026, 15:29:16 UTC |
| Sent | 23 Apr 2026, 15:29:21 UTC |
| Report deadline | 28 Apr 2026, 15:29:21 UTC |
| Received | 23 Apr 2026, 15:32:22 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 5 sec |
| CPU time | 48 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 | 558.00 MB |
| Peak swap size | 9.41 GB |
| Peak disk usage | 1.52 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>
17:29:38 (42368): wrapper (7.9.26016): starting
17:29:38 (42368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A17_0.pdb
QB_A14_A17_0.xml
QB_A14_A17.inpcrd
QB_A14_A17_input.yaml
QB_A14_A17.pdb
QB_A14_A17.prmtop
QB_A14_A17_sys.xml
run.bat
run.sh
17:29:40 (42368): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:29:40 (42368): 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
17:30:54 (42368): C:/Windows/system32/cmd.exe exited; CPU time 48.187500
17:30:54 (42368): app exit status: 0x16
17:30:54 (42368): 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: 1797701 bytes.
Dumping objects ->
{3835540} normal block at 0x000001857D6C8DD0, 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 0x000001857B9F4A40, 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 0x000001857B9F4B20, 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 0x000001857B9F49D0, 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 0x000001857B9F4CE0, 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 0x000001857D6D6900, 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 0x000001857B9ED540, 8 bytes long.
Data: < {… > 00 00 98 7B 85 01 00 00
{3833951} normal block at 0x000001857B9ED4A0, 8 bytes long.
Data: <@Gs}… > 40 47 73 7D 85 01 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001857B9E0AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001857B9E2410, 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 0x000001857B9F5BC0, 16 bytes long.
Data: <HeŸ{… > 48 65 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001857B9F58A0, 16 bytes long.
Data: < eŸ{… > 20 65 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001857B9F12D0, 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 0x000001857B9F5670, 16 bytes long.
Data: <ødŸ{… > F8 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001857B9F5580, 16 bytes long.
Data: <ÐdŸ{… > D0 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001857B9F6020, 16 bytes long.
Data: <¨dŸ{… > A8 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001857B9F5800, 16 bytes long.
Data: < dŸ{… > 80 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001857B9F46C0, 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 0x000001857B9F5A80, 16 bytes long.
Data: <X³ {… > 58 B3 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001857B9F0A30, 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 0x000001857B9F5530, 16 bytes long.
Data: <0³ {… > 30 B3 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001857B9F5A30, 16 bytes long.
Data: < ³ {… > 08 B3 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001857B9F57B0, 16 bytes long.
Data: <ಠ{… > E0 B2 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001857B9F53A0, 16 bytes long.
Data: <¸² {… > B8 B2 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001857B9F5940, 16 bytes long.
Data: < ² {… > 90 B2 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001857B9F58F0, 16 bytes long.
Data: <h² {… > 68 B2 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001857B9F13F0, 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 0x000001857B9F55D0, 16 bytes long.
Data: <@² {… > 40 B2 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001857B9DB240, 320 bytes long.
Data: <ÐUŸ{… ð Ÿ{… > D0 55 9F 7B 85 01 00 00 F0 13 9F 7B 85 01 00 00
{271} normal block at 0x000001857B9F59E0, 16 bytes long.
Data: <`dŸ{… > 60 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001857B9F5300, 16 bytes long.
Data: <8dŸ{… > 38 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001857B9F1390, 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 0x000001857B9F5E90, 16 bytes long.
Data: < dŸ{… > 10 64 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001857B9F1030, 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 0x000001857B9F6110, 16 bytes long.
Data: <XcŸ{… > 58 63 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001857B9F5E40, 16 bytes long.
Data: <0cŸ{… > 30 63 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001857B9F5C10, 16 bytes long.
Data: < cŸ{… > 08 63 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001857B9F52B0, 16 bytes long.
Data: <àbŸ{… > E0 62 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001857B9F5990, 16 bytes long.
Data: <¸bŸ{… > B8 62 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001857B9F54E0, 16 bytes long.
Data: < bŸ{… > 90 62 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001857B9F6070, 16 bytes long.
Data: < LŸ{… > 00 4C 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001857B9F4C00, 40 bytes long.
Data: <p`Ÿ{… im}… > 70 60 9F 7B 85 01 00 00 00 69 6D 7D 85 01 00 00
{257} normal block at 0x000001857B9F5CB0, 16 bytes long.
Data: <pbŸ{… > 70 62 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001857B9F5B20, 16 bytes long.
Data: <HbŸ{… > 48 62 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001857B9F1270, 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 0x000001857B9F5490, 16 bytes long.
Data: < bŸ{… > 20 62 9F 7B 85 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001857B9F6220, 992 bytes long.
Data: < TŸ{… p Ÿ{… > 90 54 9F 7B 85 01 00 00 70 12 9F 7B 85 01 00 00
{89} normal block at 0x000001857B9F0910, 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 0x000001857B9ECFF0, 16 bytes long.
Data: < Ä {… > A0 C4 9D 7B 85 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000001857B9DC4A0, 40 bytes long.
Data: <ðÏž{… Ÿ{… > F0 CF 9E 7B 85 01 00 00 10 09 9F 7B 85 01 00 00
{66} normal block at 0x000001857B9ED810, 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 0x000001857B9ECEB0, 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 0x000001857B9ED8B0, 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 0x000001857B9ED450, 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 0x000001857B9ED360, 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 0x000001857B9ED0E0, 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 0x000001857B9ECE60, 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 0x000001857B9EDCC0, 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 0x000001857B9ED310, 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 0x000001857B9ED4F0, 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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