Task 38581482
| Name | HIF2A_A31_A16_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND2583_0 |
| Workunit | 31546003 |
| Created | 12 Dec 2025, 10:49:45 UTC |
| Sent | 12 Dec 2025, 10:53:40 UTC |
| Report deadline | 17 Dec 2025, 10:53:40 UTC |
| Received | 12 Dec 2025, 14:59:24 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 606123 |
| Run time | 10 min 37 sec |
| CPU time | 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,298.20 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 49.11 MB |
| Peak swap size | 37.81 MB |
| Peak disk usage | 2.77 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
16:48:20 (1420): wrapper (7.9.26016): starting
16:48:20 (1420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A16_0.pdb
QB_A31_A16_0.xml
QB_A31_A16_equil.pdb
QB_A31_A16.inpcrd
QB_A31_A16_input.yaml
QB_A31_A16_mdlambda.pdb
QB_A31_A16_min.pdb
QB_A31_A16_npt.pdb
QB_A31_A16.pdb
QB_A31_A16.prmtop
QB_A31_A16_sys.xml
QB_A31_A16_therm.pdb
run.bat
run.sh
16:48:21 (1420): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:48:21 (1420): 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 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000171744C2CD0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000171744D0750>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000171744D1190>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=1, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000171744D19D0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=0, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000171744D2250>, 'Connection to pypi.org timed out. (connect timeout=15)')': /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 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001B3233B8C50>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001B3233BA710>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=2, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x000001B3233BB1D0>, 'Connection to pypi.org timed out. (connect 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\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'
16:58:18 (1420): C:/Windows/system32/cmd.exe exited; CPU time 2.765625
16:58:18 (1420): app exit status: 0x16
16:58:18 (1420): 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: 6322503 bytes.
Dumping objects ->
{3835331} normal block at 0x000002A296F634C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835320} normal block at 0x000002A296F631B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835309} normal block at 0x000002A296F63610, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835298} normal block at 0x000002A296F63A00, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835287} normal block at 0x000002A296F63760, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835256} normal block at 0x000002A298B29790, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835245} normal block at 0x000002A296F3C5B0, 180 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) : {3835242} normal block at 0x000002A296F35D10, 8 bytes long.
Data: < é–¢ > 00 00 E9 96 A2 02 00 00
{3834589} normal block at 0x000002A296F3CD30, 180 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000002A296F35F90, 8 bytes long.
Data: <ð÷¼ ¢ > F0 F7 BC 98 A2 02 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002A296F3E420, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002A296F3F4A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000002A296F40130, 16 bytes long.
Data: <8 ô–¢ > 38 0A F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002A296F3F780, 16 bytes long.
Data: < ô–¢ > 10 0A F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002A296F39F20, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000002A296F3FE60, 16 bytes long.
Data: <è ô–¢ > E8 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A296F3FAA0, 16 bytes long.
Data: <À ô–¢ > C0 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002A296F3FA50, 16 bytes long.
Data: < ô–¢ > 98 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002A296F3FF50, 16 bytes long.
Data: <p ô–¢ > 70 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002A296F38810, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000002A296F3F7D0, 16 bytes long.
Data: <8ôó–¢ > 38 F4 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A296F3A1C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000002A296F3FDC0, 16 bytes long.
Data: < ôó–¢ > 10 F4 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A296F3F640, 16 bytes long.
Data: <èóó–¢ > E8 F3 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002A296F3F9B0, 16 bytes long.
Data: <Àóó–¢ > C0 F3 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A296F3F870, 16 bytes long.
Data: < óó–¢ > 98 F3 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002A296F3FFF0, 16 bytes long.
Data: <póó–¢ > 70 F3 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002A296F3F5F0, 16 bytes long.
Data: <Hóó–¢ > 48 F3 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A296F3A100, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000002A296F400E0, 16 bytes long.
Data: < óó–¢ > 20 F3 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A296F3F320, 320 bytes long.
Data: <à ô–¢ ¡ó–¢ > E0 00 F4 96 A2 02 00 00 00 A1 F3 96 A2 02 00 00
{272} normal block at 0x000002A296F404F0, 16 bytes long.
Data: <P ô–¢ > 50 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A296F40450, 16 bytes long.
Data: <( ô–¢ > 28 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A296F39EC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000002A296F3F910, 16 bytes long.
Data: < ô–¢ > 00 09 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A296F39C80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000002A296F40400, 16 bytes long.
Data: <H ô–¢ > 48 08 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A296F40220, 16 bytes long.
Data: < ô–¢ > 20 08 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A296F3FCD0, 16 bytes long.
Data: <ø ô–¢ > F8 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002A296F40090, 16 bytes long.
Data: <Ð ô–¢ > D0 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A296F3F820, 16 bytes long.
Data: <¨ ô–¢ > A8 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002A296F3FBE0, 16 bytes long.
Data: <€ ô–¢ > 80 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A296F3FA00, 16 bytes long.
Data: <„ó–¢ > 90 84 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002A296F38490, 40 bytes long.
Data: < úó–¢ —² ¢ > 00 FA F3 96 A2 02 00 00 90 97 B2 98 A2 02 00 00
{258} normal block at 0x000002A296F403B0, 16 bytes long.
Data: <` ô–¢ > 60 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A296F40310, 16 bytes long.
Data: <8 ô–¢ > 38 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002A296F39E60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000002A296F3F690, 16 bytes long.
Data: < ô–¢ > 10 07 F4 96 A2 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002A296F40710, 992 bytes long.
Data: <öó–¢ `žó–¢ > 90 F6 F3 96 A2 02 00 00 60 9E F3 96 A2 02 00 00
{90} normal block at 0x000002A296F3A880, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000002A296F35EA0, 16 bytes long.
Data: <à…ó–¢ > E0 85 F3 96 A2 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000002A296F385E0, 40 bytes long.
Data: < ^ó–¢ €¨ó–¢ > A0 5E F3 96 A2 02 00 00 80 A8 F3 96 A2 02 00 00
{67} normal block at 0x000002A296F35E50, 16 bytes long.
Data: <€êó$ö > 80 EA F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002A296F363A0, 16 bytes long.
Data: <@éó$ö > 40 E9 F3 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002A296F35C20, 16 bytes long.
Data: <øWð$ö > F8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002A296F36210, 16 bytes long.
Data: <ØWð$ö > D8 57 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002A296F35B30, 16 bytes long.
Data: <P ð$ö > 50 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002A296F35950, 16 bytes long.
Data: <0 ð$ö > 30 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A296F35A90, 16 bytes long.
Data: <à ð$ö > E0 02 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A296F35C70, 16 bytes long.
Data: < ð$ö > 10 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A296F36530, 16 bytes long.
Data: <p ð$ö > 70 04 F0 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002A296F365D0, 16 bytes long.
Data: < Àî$ö > 18 C0 EE 24 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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