Task 38602263

Name	BACE_A32_A14_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND9149_0
Workunit	31556702
Created	9 Apr 2026, 23:32:44 UTC
Sent	9 Apr 2026, 23:32:51 UTC
Report deadline	14 Apr 2026, 23:32:51 UTC
Received	10 Apr 2026, 8:20:27 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	601914
Run time	25 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	21,378.65 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	52.20 MB
Peak swap size	4.17 GB
Peak disk usage	4.40 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 01:34:12 (15452): wrapper (7.9.26016): starting 01:34:12 (15452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A32_A14_0.pdb QB_A32_A14_0.xml QB_A32_A14.inpcrd QB_A32_A14_input.yaml QB_A32_A14.pdb QB_A32_A14.prmtop QB_A32_A14_sys.xml run.bat run.sh 01:34:13 (15452): Library/usr/bin/tar.exe exited; CPU time 0.000000 01:34:13 (15452): 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. 10:15:13 (35252): wrapper (7.9.26016): starting 10:15:13 (35252): 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> ]]>