Task 38625051
| Name | cdk8_A31_A18_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-0-6-RND4966_0 |
| Workunit | 31575367 |
| Created | 23 Apr 2026, 9:00:36 UTC |
| Sent | 23 Apr 2026, 9:00:36 UTC |
| Report deadline | 28 Apr 2026, 9:00:36 UTC |
| Received | 23 Apr 2026, 9:07:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 637617 |
| Run time | 1 min 13 sec |
| CPU time | 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,499.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1.01 GB |
| Peak swap size | 9.87 GB |
| Peak disk usage | 3.86 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
11:05:42 (31524): wrapper (7.9.26016): starting
11:05:42 (31524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A18_0.pdb
QB_A31_A18_0.xml
QB_A31_A18.inpcrd
QB_A31_A18_input.yaml
QB_A31_A18.pdb
QB_A31_A18.prmtop
QB_A31_A18_sys.xml
run.bat
run.sh
11:05:43 (31524): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:05:43 (31524): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 53, in __init__
self.start_worker()
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 444, in start_worker
self._openmm_worker_makecontext()
File "X:\BOINC_Data\02_9002\slots\0\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 "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\app\simulation.py", line 106, in __init__
self.context = mm.Context(self.system, self.integrator, platform, platformProperties)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\openmm\openmm.py", line 5082, in __init__
_openmm.Context_swiginit(self, _openmm.new_Context(*args))
^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Error initializing CUDA: CUDA_ERROR_INVALID_VALUE (1) at D:\bld\openmm_1731112726020\work\platforms\cuda\src\CudaContext.cpp:92
11:06:03 (31524): C:/Windows/system32/cmd.exe exited; CPU time 5.812500
11:06:03 (31524): app exit status: 0x16
11:06:03 (31524): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 469227 bytes.
Dumping objects ->
{3835638} normal block at 0x0000026796609E60, 48 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835627} normal block at 0x0000026796609FB0, 48 bytes long.
Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835616} normal block at 0x00000267948406B0, 48 bytes long.
Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54
{3835605} normal block at 0x0000026794840800, 48 bytes long.
Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835594} normal block at 0x0000026794840640, 48 bytes long.
Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F
{3835563} normal block at 0x00000267965F4400, 64 bytes long.
Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41
{3835552} normal block at 0x00000267966097E0, 195 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) : {3835549} normal block at 0x000002679483DDD0, 8 bytes long.
Data: < é”g > 00 00 E9 94 67 02 00 00
{3834728} normal block at 0x00000267966095E0, 195 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000002679483DB50, 8 bytes long.
Data: < ëP–g > 00 EB 50 96 67 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000026794830920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026794832110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x0000026794845680, 16 bytes long.
Data: <Hf„”g > 48 66 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026794845EA0, 16 bytes long.
Data: < f„”g > 20 66 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000026794840E90, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000026794845FE0, 16 bytes long.
Data: <øe„”g > F8 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000267948457C0, 16 bytes long.
Data: <Ðe„”g > D0 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000026794845F90, 16 bytes long.
Data: <¨e„”g > A8 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000267948455E0, 16 bytes long.
Data: < e„”g > 80 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026794840410, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000026794845360, 16 bytes long.
Data: <Hµ‚”g > 48 B5 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026794840E30, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000026794845590, 16 bytes long.
Data: < µ‚”g > 20 B5 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000026794845860, 16 bytes long.
Data: <ø´‚”g > F8 B4 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026794845540, 16 bytes long.
Data: <д‚”g > D0 B4 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000267948459A0, 16 bytes long.
Data: <¨´‚”g > A8 B4 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026794846210, 16 bytes long.
Data: < ´‚”g > 80 B4 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000267948462B0, 16 bytes long.
Data: <X´‚”g > 58 B4 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000026794841550, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000026794845DB0, 16 bytes long.
Data: <0´‚”g > 30 B4 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002679482B430, 320 bytes long.
Data: <°]„”g P „”g > B0 5D 84 94 67 02 00 00 50 15 84 94 67 02 00 00
{272} normal block at 0x0000026794845F40, 16 bytes long.
Data: <`e„”g > 60 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026794846170, 16 bytes long.
Data: <8e„”g > 38 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026794841010, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000026794845A40, 16 bytes long.
Data: < e„”g > 10 65 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000267948413D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000026794846260, 16 bytes long.
Data: <Xd„”g > 58 64 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026794845EF0, 16 bytes long.
Data: <0d„”g > 30 64 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000267948454F0, 16 bytes long.
Data: < d„”g > 08 64 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000026794845450, 16 bytes long.
Data: <àc„”g > E0 63 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026794845C70, 16 bytes long.
Data: <¸c„”g > B8 63 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026794845950, 16 bytes long.
Data: < c„”g > 90 63 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026794845E50, 16 bytes long.
Data: < „”g > 90 07 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000026794840790, 40 bytes long.
Data: <P^„”g D_–g > 50 5E 84 94 67 02 00 00 00 44 5F 96 67 02 00 00
{258} normal block at 0x0000026794846120, 16 bytes long.
Data: <pc„”g > 70 63 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000026794845B80, 16 bytes long.
Data: <Hc„”g > 48 63 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000026794840B90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000026794845CC0, 16 bytes long.
Data: < c„”g > 20 63 84 94 67 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000026794846320, 992 bytes long.
Data: <À\„”g „”g > C0 5C 84 94 67 02 00 00 90 0B 84 94 67 02 00 00
{90} normal block at 0x00000267948416D0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002679483DB00, 16 bytes long.
Data: < Ç‚”g > 20 C7 82 94 67 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002679482C720, 40 bytes long.
Data: < Ûƒ”g Ð „”g > 00 DB 83 94 67 02 00 00 D0 16 84 94 67 02 00 00
{67} normal block at 0x000002679483D060, 16 bytes long.
Data: < êP ÷ > 80 EA 50 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002679483D790, 16 bytes long.
Data: <@éP ÷ > 40 E9 50 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002679483D100, 16 bytes long.
Data: <øWM ÷ > F8 57 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002679483DD80, 16 bytes long.
Data: <ØWM ÷ > D8 57 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002679483D380, 16 bytes long.
Data: <P M ÷ > 50 04 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002679483D830, 16 bytes long.
Data: <0 M ÷ > 30 04 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002679483DCE0, 16 bytes long.
Data: <à M ÷ > E0 02 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002679483DFB0, 16 bytes long.
Data: < M ÷ > 10 04 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002679483D470, 16 bytes long.
Data: <p M ÷ > 70 04 4D 1F F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002679483D1F0, 16 bytes long.
Data: < ÀK ÷ > 18 C0 4B 1F F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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