Task 38606570
| Name | MCL1_A24_A14_r0_2-QUICO_ATM_OpenFF_MCL1-0-6-RND6749_0 |
| Workunit | 31560348 |
| Created | 14 Apr 2026, 8:09:08 UTC |
| Sent | 14 Apr 2026, 8:11:15 UTC |
| Report deadline | 19 Apr 2026, 8:11:15 UTC |
| Received | 14 Apr 2026, 9:06:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 605003 |
| Run time | 2 min 7 sec |
| CPU time | 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 50,489.32 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 51.46 MB |
| Peak swap size | 10.31 GB |
| Peak disk usage | 1.42 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann <sporadic_ac> nicht ausf�hren.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:12:52 (56668): wrapper (7.9.26016): starting
10:12:53 (56668): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
10:13:05 (56668): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:13:05 (56668): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ERROR: Exception:
Traceback (most recent call last):
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\cli\base_command.py", line 105, in _run_wrapper
status = _inner_run()
^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\cli\base_command.py", line 96, in _inner_run
return self.run(options, args)
^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\cli\req_command.py", line 67, in wrapper
return func(self, options, args)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\commands\install.py", line 379, in run
requirement_set = resolver.resolve(
^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\resolver.py", line 95, in resolve
result = self._result = resolver.resolve(
^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_vendor\resolvelib\resolvers.py", line 546, in resolve
state = resolution.resolve(requirements, max_rounds=max_rounds)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_vendor\resolvelib\resolvers.py", line 397, in resolve
self._add_to_criteria(self.state.criteria, r, parent=None)
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_vendor\resolvelib\resolvers.py", line 173, in _add_to_criteria
if not criterion.candidates:
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_vendor\resolvelib\structs.py", line 156, in __bool__
return bool(self._sequence)
^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\found_candidates.py", line 174, in __bool__
return any(self)
^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\found_candidates.py", line 162, in <genexpr>
return (c for c in iterator if id(c) not in self._incompatible_ids)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\found_candidates.py", line 53, in _iter_built
candidate = func()
^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\factory.py", line 187, in _make_candidate_from_link
base: Optional[BaseCandidate] = self._make_base_candidate_from_link(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\factory.py", line 233, in _make_base_candidate_from_link
self._link_candidate_cache[link] = LinkCandidate(
^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 304, in __init__
super().__init__(
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 159, in __init__
self.dist = self._prepare()
^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 236, in _prepare
dist = self._prepare_distribution()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 315, in _prepare_distribution
return preparer.prepare_linked_requirement(self._ireq, parallel_builds=True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\operations\prepare.py", line 521, in prepare_linked_requirement
metadata_dist = self._fetch_metadata_only(req)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\operations\prepare.py", line 373, in _fetch_metadata_only
return self._fetch_metadata_using_link_data_attr(
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\operations\prepare.py", line 393, in _fetch_metadata_using_link_data_attr
metadata_file = get_http_url(
^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\operations\prepare.py", line 113, in get_http_url
hashes.check_against_path(from_path)
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\utils\hashes.py", line 102, in check_against_path
return self.check_against_file(file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\utils\hashes.py", line 98, in check_against_file
return self.check_against_chunks(read_chunks(file))
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\utils\hashes.py", line 80, in check_against_chunks
for chunk in chunks:
File "c:\Boinc\005\slots\14\Lib\site-packages\pip\_internal\utils\misc.py", line 314, in read_chunks
chunk = file.read(size)
^^^^^^^^^^^^^^^
MemoryError
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:\Boinc\005\slots\14\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:\Boinc\005\slots\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "c:\Boinc\005\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "c:\Boinc\005\slots\14\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "c:\Boinc\005\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 51, in __init__
self.keywords = parse_config(self.command_file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "c:\Boinc\005\slots\14\Lib\site-packages\atom_openmm\utils\config.py", line 83, in parse_config
import yaml
ModuleNotFoundError: No module named 'yaml'
10:17:05 (56668): C:/Windows/system32/cmd.exe exited; CPU time 2.015625
10:17:05 (56668): app exit status: 0x16
10:17:05 (56668): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 3406562 bytes.
Dumping objects ->
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Object dump complete.
</stderr_txt>
]]>
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