Task 38602209

Name	MCL1_A08_A10_r0_2-QUICO_ATM_GAFF2_NAGL_MCL1-5-6-RND0435_1
Workunit	31556370
Created	9 Apr 2026, 22:46:26 UTC
Sent	9 Apr 2026, 22:46:39 UTC
Report deadline	14 Apr 2026, 22:46:39 UTC
Received	10 Apr 2026, 20:34:32 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	638552
Run time	6 hours 12 min 46 sec
CPU time	6 hours 12 min 46 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	20,048.54 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	538.15 MB
Peak swap size	12.64 GB
Peak disk usage	4.33 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 15:48:41 (17828): wrapper (7.9.26016): starting 15:48:41 (17828): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A08_A10_0.pdb QB_A08_A10_0.xml QB_A08_A10.inpcrd QB_A08_A10_input.yaml QB_A08_A10.pdb QB_A08_A10.prmtop QB_A08_A10_sys.xml run.bat run.sh 15:48:42 (17828): Library/usr/bin/tar.exe exited; CPU time 0.015625 15:48:42 (17828): 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\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 '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. 13:23:51 (26960): wrapper (7.9.26016): starting 13:23:51 (26960): 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\0\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. </stderr_txt> ]]>