Task 38608657

Name	TYK2_A10_A04_r0_2-QUICO_ATM_OpenFF_TYK2-1-6-RND6959_2
Workunit	31561839
Created	14 Apr 2026, 17:35:16 UTC
Sent	14 Apr 2026, 17:35:32 UTC
Report deadline	19 Apr 2026, 17:35:32 UTC
Received	15 Apr 2026, 4:46:45 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	549691
Run time	2 min 28 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	9,144.21 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	612.47 MB
Peak swap size	6.68 GB
Peak disk usage	4.43 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 20:12:46 (25480): wrapper (7.9.26016): starting 20:12:46 (25480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A10_A04_0.pdb QB_A10_A04_0.xml QB_A10_A04.inpcrd QB_A10_A04_input.yaml QB_A10_A04.pdb QB_A10_A04.prmtop QB_A10_A04_sys.xml run.bat run.sh 20:12:47 (25480): Library/usr/bin/tar.exe exited; CPU time 0.000000 20:12:47 (25480): 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 'C:\ProgramData\BOINC\slots\1\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 'C:\ProgramData\BOINC\slots\1\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) : {3835319} normal block at 0x000001556B947A10, 8 bytes long. Data: < $mU > 00 00 24 6D 55 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001556D527650, 1080 bytes long. Data: < % t > DC 25 00 00 CD CD CD CD 74 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001556B950C50, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 22:43:55 (35596): wrapper (7.9.26016): starting 22:43:55 (35596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. </stderr_txt> ]]>