Task 38641146
| Name | MCL1_RE_A23_A40_r0_3-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-5-6-RND7085_0 |
| Workunit | 31588375 |
| Created | 2 May 2026, 7:53:41 UTC |
| Sent | 2 May 2026, 7:53:46 UTC |
| Report deadline | 7 May 2026, 7:53:46 UTC |
| Received | 2 May 2026, 7:59:33 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 647066 |
| Run time | 1 min 38 sec |
| CPU time | 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,489.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 52.45 MB |
| Peak swap size | 36.59 MB |
| Peak disk usage | 2.05 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
09:57:34 (117040): wrapper (7.9.26016): starting
09:57:34 (117040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A40_0.pdb
QB_A23_A40_0.xml
QB_A23_A40.inpcrd
QB_A23_A40_input.yaml
QB_A23_A40.pdb
QB_A23_A40.prmtop
QB_A23_A40_sys.xml
run.bat
run.sh
09:57:35 (117040): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:57:35 (117040): 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.
ERROR: Exception:
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\urllib3\response.py", line 438, in _error_catcher
yield
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\urllib3\response.py", line 561, in read
data = self._fp_read(amt) if not fp_closed else b""
^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\urllib3\response.py", line 527, in _fp_read
return self._fp.read(amt) if amt is not None else self._fp.read()
^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\cachecontrol\filewrapper.py", line 98, in read
data: bytes = self.__fp.read(amt)
^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\http\client.py", line 473, in read
s = self.fp.read(amt)
^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\socket.py", line 718, in readinto
return self._sock.recv_into(b)
^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\ssl.py", line 1314, in recv_into
return self.read(nbytes, buffer)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\ssl.py", line 1166, in read
return self._sslobj.read(len, buffer)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
TimeoutError: The read operation timed out
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\cli\base_command.py", line 105, in _run_wrapper
status = _inner_run()
^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\cli\base_command.py", line 96, in _inner_run
return self.run(options, args)
^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\cli\req_command.py", line 67, in wrapper
return func(self, options, args)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\commands\install.py", line 379, in run
requirement_set = resolver.resolve(
^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\resolution\resolvelib\resolver.py", line 95, in resolve
result = self._result = resolver.resolve(
^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\resolvelib\resolvers.py", line 546, in resolve
state = resolution.resolve(requirements, max_rounds=max_rounds)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\resolvelib\resolvers.py", line 397, in resolve
self._add_to_criteria(self.state.criteria, r, parent=None)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\resolvelib\resolvers.py", line 173, in _add_to_criteria
if not criterion.candidates:
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\resolvelib\structs.py", line 156, in __bool__
return bool(self._sequence)
^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\resolution\resolvelib\found_candidates.py", line 174, in __bool__
return any(self)
^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\resolution\resolvelib\found_candidates.py", line 53, in _iter_built
candidate = func()
^^^^^^
File "C:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 304, in __init__
super().__init__(
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 159, in __init__
self.dist = self._prepare()
^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\resolution\resolvelib\candidates.py", line 236, in _prepare
dist = self._prepare_distribution()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\operations\prepare.py", line 527, in prepare_linked_requirement
return self._prepare_linked_requirement(req, parallel_builds)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\operations\prepare.py", line 598, in _prepare_linked_requirement
local_file = unpack_url(
^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\operations\prepare.py", line 170, in unpack_url
file = get_http_url(
^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\operations\prepare.py", line 111, in get_http_url
from_path, content_type = download(link, temp_dir.path)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\network\download.py", line 148, in __call__
for chunk in chunks:
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\cli\progress_bars.py", line 55, in _rich_progress_bar
for chunk in iterable:
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_internal\network\utils.py", line 65, in response_chunks
for chunk in response.raw.stream(
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\urllib3\response.py", line 622, in stream
data = self.read(amt=amt, decode_content=decode_content)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\urllib3\response.py", line 560, in read
with self._error_catcher():
File "C:\ProgramData\BOINC\slots\2\Lib\contextlib.py", line 158, in __exit__
self.gen.throw(typ, value, traceback)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\pip\_vendor\urllib3\response.py", line 443, in _error_catcher
raise ReadTimeoutError(self._pool, None, "Read timed out.")
pip._vendor.urllib3.exceptions.ReadTimeoutError: HTTPSConnectionPool(host='files.pythonhosted.org', port=443): Read timed out.
python.exe: can't open file 'C:\\ProgramData\\BOINC\\slots\\2\\Scripts\\rbfe_production.exe': [Errno 2] No such file or directory
09:58:16 (117040): C:/Windows/system32/cmd.exe exited; CPU time 1.343750
09:58:16 (117040): app exit status: 0x16
09:58:16 (117040): 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: 959739 bytes.
Dumping objects ->
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Object dump complete.
</stderr_txt>
]]>
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