Task 38691339
| Name | test_123-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND1547_0 |
| Workunit | 31632335 |
| Created | 29 Oct 2026, 13:01:17 UTC |
| Sent | 29 Oct 2026, 13:01:22 UTC |
| Report deadline | 3 Nov 2026, 13:01:22 UTC |
| Received | 29 Oct 2026, 13:34:11 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 654990 |
| Run time | 2 min 49 sec |
| CPU time | 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 24,121.90 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 53.25 MB |
| Peak swap size | 5.68 GB |
| Peak disk usage | 2.84 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:27:45 (14544): wrapper (7.9.26016): starting
14:27:45 (14544): 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
14:27:46 (14544): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:27:46 (14544): 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 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001FF12CB7A90>: Failed to establish a new connection: [Errno 11001] getaddrinfo failed')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProtocolError('Connection aborted.', ConnectionResetError(10054, 'Stávající pøipojení bylo vynucenì ukonèeno vzdáleným hostitelem', None, 10054, None))': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProtocolError('Connection aborted.', ConnectionResetError(10054, 'Stávající pøipojení bylo vynucenì ukonèeno vzdáleným hostitelem', None, 10054, None))': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProtocolError('Connection aborted.', ConnectionResetError(10054, 'Stávající pøipojení bylo vynucenì ukonèeno vzdáleným hostitelem', None, 10054, None))': /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: 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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 51, in __init__
self.keywords = parse_config(self.command_file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\utils\config.py", line 83, in parse_config
import yaml
ModuleNotFoundError: No module named 'yaml'
14:32:28 (14544): C:/Windows/system32/cmd.exe exited; CPU time 1.234375
14:32:28 (14544): app exit status: 0x16
14:32:28 (14544): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 3428109 bytes.
Dumping objects ->
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{3835471} normal block at 0x00000217B8DCD520, 140 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) : {3835468} normal block at 0x00000217B8D6F410, 8 bytes long.
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Data: < Ö¸ > 08 8F D6 B8 17 02 00 00 00 00 00 00 00 00 00 00
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{277} normal block at 0x00000217B8D6F720, 32 bytes long.
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{275} normal block at 0x00000217B8D68E90, 320 bytes long.
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{266} normal block at 0x00000217B8D75EF0, 16 bytes long.
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{265} normal block at 0x00000217B8D76440, 16 bytes long.
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{260} normal block at 0x00000217B8D6ED80, 16 bytes long.
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{256} normal block at 0x00000217B8D75300, 992 bytes long.
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{92} normal block at 0x00000217B8D6FDE0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x00000217B8D6EAB0, 16 bytes long.
Data: <@ÇÕ¸ > 40 C7 D5 B8 17 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000217B8D5C740, 40 bytes long.
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{69} normal block at 0x00000217B8D6EFB0, 16 bytes long.
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{68} normal block at 0x00000217B8D6E920, 16 bytes long.
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{67} normal block at 0x00000217B8D6E6A0, 16 bytes long.
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{66} normal block at 0x00000217B8D6EF10, 16 bytes long.
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{65} normal block at 0x00000217B8D6ED30, 16 bytes long.
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{64} normal block at 0x00000217B8D6EDD0, 16 bytes long.
Data: <0 ×tö > 30 04 D7 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000217B8D6E6F0, 16 bytes long.
Data: <à ×tö > E0 02 D7 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000217B8D6E970, 16 bytes long.
Data: < ×tö > 10 04 D7 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000217B8D6F4B0, 16 bytes long.
Data: <p ×tö > 70 04 D7 74 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000217B8D6F370, 16 bytes long.
Data: < ÀÕtö > 18 C0 D5 74 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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