Task 38651332

Name test_524-GPUGRID_TEST_ATM_4STEP_20261023-3-4-RND8722_0
Workunit 31595735
Created 24 Oct 2026, 1:26:44 UTC
Sent 24 Oct 2026, 2:15:30 UTC
Report deadline 29 Oct 2026, 2:15:30 UTC
Received 24 Oct 2026, 9:22:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 609629
Run time 5 min 39 sec
CPU time 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,533.21 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 50.32 MB
Peak swap size 38.07 MB
Peak disk usage 2.84 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
07:17:49 (21004): wrapper (7.9.26016): starting
07:17:49 (21004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
07:17:51 (21004): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:17:51 (21004): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/pyaml/
ERROR: Could not find a version that satisfies the requirement pyaml==26.2.1 (from versions: none)
ERROR: No matching distribution found for pyaml==26.2.1
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/atom-openmm/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/atom-openmm/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/atom-openmm/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ReadTimeoutError("HTTPSConnectionPool(host='pypi.org', port=443): Read timed out. (read timeout=15)")': /simple/atom-openmm/
  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\44\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\44\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\44\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
    rx = openmm_job_RBFE(
         ^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\44\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
    super().__init__(command_file, options)
  File "C:\ProgramData\BOINC\slots\44\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
    super().__init__(command_file, options)
  File "C:\ProgramData\BOINC\slots\44\Lib\site-packages\atom_openmm\async_re.py", line 51, in __init__
    self.keywords = parse_config(self.command_file)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\44\Lib\site-packages\atom_openmm\utils\config.py", line 83, in parse_config
    import yaml
ModuleNotFoundError: No module named 'yaml'
07:21:40 (21004): C:/Windows/system32/cmd.exe exited; CPU time 3.562500
07:21:40 (21004): app exit status: 0x16
07:21:40 (21004): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 3730701 bytes.
Dumping objects ->
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{3835235} normal block at 0x000001899E5366C0, 48 bytes long.
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{3835224} normal block at 0x000001899E536650, 48 bytes long.
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{3835213} normal block at 0x000001899E5369D0, 48 bytes long.
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{3835202} normal block at 0x000001899E536F80, 48 bytes long.
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{3835171} normal block at 0x00000189A03A3A60, 64 bytes long.
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{3835160} normal block at 0x00000189A04033A0, 180 bytes long.
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..\api\boinc_api.cpp(309) : {3835157} normal block at 0x000001899E507150, 8 bytes long.
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{3834550} normal block at 0x00000189A0403580, 180 bytes long.
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{3833947} normal block at 0x000001899E5079C0, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001899E50CC40, 260 bytes long.
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{283} normal block at 0x000001899E511C30, 16 bytes long.
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{280} normal block at 0x000001899E50CF00, 32 bytes long.
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{279} normal block at 0x000001899E511AA0, 16 bytes long.
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{269} normal block at 0x000001899E511A50, 16 bytes long.
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{268} normal block at 0x000001899E512770, 16 bytes long.
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{267} normal block at 0x000001899E50D0E0, 32 bytes long.
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{266} normal block at 0x000001899E512450, 16 bytes long.
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{264} normal block at 0x000001899E511AF0, 16 bytes long.
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{263} normal block at 0x000001899E512540, 16 bytes long.
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{86} normal block at 0x000001899E506ED0, 16 bytes long.
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{59} normal block at 0x000001899E507880, 16 bytes long.
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{58} normal block at 0x000001899E5076F0, 16 bytes long.
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{57} normal block at 0x000001899E507470, 16 bytes long.
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{56} normal block at 0x000001899E507510, 16 bytes long.
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{55} normal block at 0x000001899E5076A0, 16 bytes long.
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Object dump complete.

</stderr_txt>
]]>


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