Task 38613355

Name	TYK2_A08_A13_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND6478_0
Workunit	31565850
Created	16 Apr 2026, 18:59:24 UTC
Sent	16 Apr 2026, 18:59:36 UTC
Report deadline	21 Apr 2026, 18:59:36 UTC
Received	18 Apr 2026, 5:00:41 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	586435
Run time	9 hours 8 min 11 sec
CPU time	8 hours 17 min 39 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	6,807.28 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	10.73 MB
Peak swap size	6.24 MB
Peak disk usage	4.53 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 05:17:37 (304): wrapper (7.9.26016): starting 05:17:37 (304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A08_A13_0.pdb QB_A08_A13_0.xml QB_A08_A13.inpcrd QB_A08_A13_input.yaml QB_A08_A13.pdb QB_A08_A13.prmtop QB_A08_A13_sys.xml run.bat run.sh 05:18:20 (304): Library/usr/bin/tar.exe exited; CPU time 0.312500 05:18:20 (304): 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 'D:\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: 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 'D:\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. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {3835173} normal block at 0x000002C426C867C0, 8 bytes long. Data: < & > 00 00 C2 26 C4 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000002C428998070, 1080 bytes long. Data: < * > 08 2A 00 00 CD CD CD CD F4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002C426C8F550, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 13:51:58 (8828): wrapper (7.9.26016): starting 13:51:58 (8828): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. </stderr_txt> ]]>