Task 38642710
| Name | tnks2_A19_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_tnks2-2-6-RND9702_2 |
| Workunit | 31587951 |
| Created | 6 May 2026, 19:14:42 UTC |
| Sent | 6 May 2026, 19:14:45 UTC |
| Report deadline | 11 May 2026, 19:14:45 UTC |
| Received | 6 May 2026, 19:18:00 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631182 |
| Run time | 56 sec |
| CPU time | 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,333.63 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 46.71 MB |
| Peak swap size | 32.77 MB |
| Peak disk usage | 1.55 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>
07:15:31 (11060): wrapper (7.9.26016): starting
07:15:31 (11060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A17_0.pdb
QB_A19_A17_0.xml
QB_A19_A17.inpcrd
QB_A19_A17_input.yaml
QB_A19_A17.pdb
QB_A19_A17.prmtop
QB_A19_A17_sys.xml
run.bat
run.sh
07:15:32 (11060): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:15:32 (11060): 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 0x00000278B726FD90>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000278B7280350>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000278B7280C10>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000278B7281450>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000278B7281B50>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/pyaml/
ERROR: Could not find a version that satisfies the requirement pyaml (from versions: none)
ERROR: No matching distribution found for pyaml
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 0x00000277A6AA9610>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000277A6AA9D10>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000277A6AAAC90>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'NewConnectionError('<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000277A6AAB7D0>: Failed to establish a new connection: [WinError 10013] An attempt was made to access a socket in a way forbidden by its access permissions')': /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\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 29, in rbfe_production
rx = openmm_job_RBFE(
^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 408, in __init__
super().__init__(command_file, options)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\openmm_async_re.py", line 23, in __init__
super().__init__(command_file, options)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 51, in __init__
self.keywords = parse_config(self.command_file)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\utils\config.py", line 83, in parse_config
import yaml
ModuleNotFoundError: No module named 'yaml'
07:15:52 (11060): C:/Windows/system32/cmd.exe exited; CPU time 1.171875
07:15:52 (11060): app exit status: 0x16
07:15:52 (11060): 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: 459281 bytes.
Dumping objects ->
{3835587} normal block at 0x0000023B345BCA50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835576} normal block at 0x0000023B345BC740, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835565} normal block at 0x0000023B345BC6D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835554} normal block at 0x0000023B329D4B50, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835543} normal block at 0x0000023B329D4E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835512} normal block at 0x0000023B346049A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835499} normal block at 0x0000023B329CA940, 8 bytes long.
Data: < @4; > 00 00 40 34 3B 02 00 00
{3833963} normal block at 0x0000023B329CB390, 8 bytes long.
Data: <°ãQ4; > B0 E3 51 34 3B 02 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000023B329CE540, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000023B329C6B00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x0000023B329D5DF0, 16 bytes long.
Data: < h 2; > 18 68 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000023B329D59E0, 16 bytes long.
Data: <ðg 2; > F0 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023B329CFA80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x0000023B329D5990, 16 bytes long.
Data: <Èg 2; > C8 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023B329D6250, 16 bytes long.
Data: < g 2; > A0 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023B329D5800, 16 bytes long.
Data: <xg 2; > 78 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023B329D57B0, 16 bytes long.
Data: <Pg 2; > 50 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023B329D4F40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x0000023B329D6020, 16 bytes long.
Data: <¨µ›2; > A8 B5 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000023B329D07A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x0000023B329D5710, 16 bytes long.
Data: < µ›2; > 80 B5 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000023B329D5FD0, 16 bytes long.
Data: <Xµ›2; > 58 B5 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023B329D5CB0, 16 bytes long.
Data: <0µ›2; > 30 B5 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023B329D5940, 16 bytes long.
Data: < µ›2; > 08 B5 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023B329D5F80, 16 bytes long.
Data: <à´›2; > E0 B4 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023B329D58F0, 16 bytes long.
Data: <¸´›2; > B8 B4 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023B329D02C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x0000023B329D6340, 16 bytes long.
Data: < ´›2; > 90 B4 9B 32 3B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023B329BB490, 320 bytes long.
Data: <@c 2; À 2; > 40 63 9D 32 3B 02 00 00 C0 02 9D 32 3B 02 00 00
{277} normal block at 0x0000023B329D5850, 16 bytes long.
Data: <0g 2; > 30 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023B329D56C0, 16 bytes long.
Data: < g 2; > 08 67 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023B329D0140, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x0000023B329D62F0, 16 bytes long.
Data: <àf 2; > E0 66 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023B329D03E0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x0000023B329D5EE0, 16 bytes long.
Data: <(f 2; > 28 66 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023B329D58A0, 16 bytes long.
Data: < f 2; > 00 66 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023B329D5670, 16 bytes long.
Data: <Øe 2; > D8 65 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023B329D6430, 16 bytes long.
Data: <°e 2; > B0 65 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023B329D60C0, 16 bytes long.
Data: < e 2; > 88 65 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023B329D5B20, 16 bytes long.
Data: <`e 2; > 60 65 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023B329D5E40, 16 bytes long.
Data: < P 2; > 20 50 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023B329D5020, 40 bytes long.
Data: <@^ 2;  I`4; > 40 5E 9D 32 3B 02 00 00 A0 49 60 34 3B 02 00 00
{263} normal block at 0x0000023B329D5620, 16 bytes long.
Data: <@e 2; > 40 65 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023B329D55D0, 16 bytes long.
Data: < e 2; > 18 65 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023B329D0020, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x0000023B329D5760, 16 bytes long.
Data: <ðd 2; > F0 64 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023B329D64F0, 992 bytes long.
Data: <`W 2; 2; > 60 57 9D 32 3B 02 00 00 20 00 9D 32 3B 02 00 00
{95} normal block at 0x0000023B329CFC00, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x0000023B329CAAD0, 16 bytes long.
Data: <ÐN 2; > D0 4E 9D 32 3B 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x0000023B329D4ED0, 40 bytes long.
Data: <Ъœ2; üœ2; > D0 AA 9C 32 3B 02 00 00 00 FC 9C 32 3B 02 00 00
{72} normal block at 0x0000023B329CB340, 16 bytes long.
Data: < ê Èö > 80 EA 8F C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023B329CA850, 16 bytes long.
Data: <@é Èö > 40 E9 8F C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023B329CADA0, 16 bytes long.
Data: <øWŒÈö > F8 57 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023B329CAC10, 16 bytes long.
Data: <ØWŒÈö > D8 57 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023B329CAF30, 16 bytes long.
Data: <P ŒÈö > 50 04 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023B329CB2F0, 16 bytes long.
Data: <0 ŒÈö > 30 04 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023B329CAA80, 16 bytes long.
Data: <à ŒÈö > E0 02 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023B329CA800, 16 bytes long.
Data: < ŒÈö > 10 04 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023B329CB480, 16 bytes long.
Data: <p ŒÈö > 70 04 8C C8 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023B329CABC0, 16 bytes long.
Data: < ÀŠÈö > 18 C0 8A C8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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