Task 38627978

Name	JNK1_RE_A18_A12_r0_2-QUICO_ATM_GAFF2_NAGL_JNK1_RE-1-6-RND6298_0
Workunit	31577714
Created	24 Apr 2026, 14:51:08 UTC
Sent	24 Apr 2026, 14:51:13 UTC
Report deadline	29 Apr 2026, 14:51:13 UTC
Received	25 Apr 2026, 4:25:46 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	535175
Run time	1 hours 45 min 55 sec
CPU time	1 hours 33 min 11 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	11,344.07 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	645.71 MB
Peak swap size	6.82 GB
Peak disk usage	4.47 GB

Stderr output

<core_client_version>7.20.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 20:20:04 (4940): wrapper (7.9.26016): starting 20:20:04 (4940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A18_A12_0.pdb QB_A18_A12_0.xml QB_A18_A12.inpcrd QB_A18_A12_input.yaml QB_A18_A12.pdb QB_A18_A12.prmtop QB_A18_A12_sys.xml run.bat run.sh 20:20:06 (4940): Library/usr/bin/tar.exe exited; CPU time 0.000000 20:20:06 (4940): 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\2\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\2\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. </stderr_txt> ]]>