Task 38625207
| Name | CDK2_A07_A10_r0_4-QUICO_ATM_OpenFF_CDK2-5-6-RND7303_0 |
| Workunit | 31575473 |
| Created | 23 Apr 2026, 11:33:54 UTC |
| Sent | 23 Apr 2026, 11:34:01 UTC |
| Report deadline | 28 Apr 2026, 11:34:01 UTC |
| Received | 23 Apr 2026, 11:38:27 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 32 sec |
| CPU time | 19 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 | 549.04 MB |
| Peak swap size | 9.39 GB |
| Peak disk usage | 3.51 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>
13:36:00 (36760): wrapper (7.9.26016): starting
13:36:00 (36760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A10_0.pdb
QB_A07_A10_0.xml
QB_A07_A10.inpcrd
QB_A07_A10_input.yaml
QB_A07_A10.pdb
QB_A07_A10.prmtop
QB_A07_A10_sys.xml
run.bat
run.sh
13:36:01 (36760): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:36:01 (36760): 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
13:36:39 (36760): C:/Windows/system32/cmd.exe exited; CPU time 19.921875
13:36:39 (36760): app exit status: 0x16
13:36:39 (36760): 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: 742473 bytes.
Dumping objects ->
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{3835627} normal block at 0x0000025265797940, 48 bytes long.
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{3835616} normal block at 0x0000025263A24C70, 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 0x0000025263A24C00, 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 0x0000025263A24B90, 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 0x00000252657AB180, 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 0x0000025263A91230, 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 0x0000025263A1D1D0, 8 bytes long.
Data: < ëcR > 00 00 EB 63 52 02 00 00
{3834728} normal block at 0x0000025263A91130, 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 0x0000025263A1DD60, 8 bytes long.
Data: < 6 eR > 00 36 80 65 52 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025263A11CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
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{285} normal block at 0x0000025263A24D50, 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 0x0000025263A257A0, 16 bytes long.
Data: <ø ¡cR > F8 01 A1 63 52 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000025263A20C30, 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 0x0000025263A261F0, 16 bytes long.
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{280} normal block at 0x0000025263A256B0, 16 bytes long.
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{279} normal block at 0x0000025263A25D90, 16 bytes long.
Data: < ¡cR > 80 01 A1 63 52 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000025263A26290, 16 bytes long.
Data: <X ¡cR > 58 01 A1 63 52 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000025263A25C00, 16 bytes long.
Data: <0 ¡cR > 30 01 A1 63 52 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000025263A26010, 16 bytes long.
Data: < ¡cR > 08 01 A1 63 52 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000025263A213B0, 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 0x0000025263A25840, 16 bytes long.
Data: <à ¡cR > E0 00 A1 63 52 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000025263A100E0, 320 bytes long.
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{270} normal block at 0x0000025263A210B0, 32 bytes long.
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{269} normal block at 0x0000025263A25A70, 16 bytes long.
Data: <ðd¢cR > F0 64 A2 63 52 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000025263A21230, 32 bytes long.
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{266} normal block at 0x0000025263A25FC0, 16 bytes long.
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{262} normal block at 0x0000025263A25CF0, 16 bytes long.
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{260} normal block at 0x0000025263A26060, 16 bytes long.
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{259} normal block at 0x0000025263A24CE0, 40 bytes long.
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{256} normal block at 0x0000025263A20B70, 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 0x0000025263A25A20, 16 bytes long.
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{254} normal block at 0x0000025263A26300, 992 bytes long.
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{90} normal block at 0x0000025263A21590, 32 bytes long.
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{89} normal block at 0x0000025263A1D4F0, 16 bytes long.
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{88} normal block at 0x0000025263A0FE70, 40 bytes long.
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Data: < 곪÷ > 80 EA B3 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000025263A1D0E0, 16 bytes long.
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{65} normal block at 0x0000025263A1DAE0, 16 bytes long.
Data: <øW°ª÷ > F8 57 B0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000025263A1CF50, 16 bytes long.
Data: <ØW°ª÷ > D8 57 B0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000025263A1D090, 16 bytes long.
Data: <P °ª÷ > 50 04 B0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000025263A1DA90, 16 bytes long.
Data: <0 °ª÷ > 30 04 B0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000025263A1D6D0, 16 bytes long.
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{60} normal block at 0x0000025263A1D5E0, 16 bytes long.
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{59} normal block at 0x0000025263A1D180, 16 bytes long.
Data: <p °ª÷ > 70 04 B0 AA F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000025263A1DA40, 16 bytes long.
Data: < À®ª÷ > 18 C0 AE AA F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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