Task 38615146

Name	p38_2_A07_A23_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-0-6-RND2735_0
Workunit	31567448
Created	17 Apr 2026, 16:46:51 UTC
Sent	17 Apr 2026, 16:48:29 UTC
Report deadline	22 Apr 2026, 16:48:29 UTC
Received	17 Apr 2026, 20:06:52 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	645990
Run time	3 min 54 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	9,075.01 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	10.60 MB
Peak swap size	6.24 MB
Peak disk usage	4.20 GB

Stderr output

<core_client_version>7.16.11</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 11:25:46 (3764): wrapper (7.9.26016): starting 11:25:46 (3764): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A07_A23_0.pdb QB_A07_A23_0.xml QB_A07_A23.inpcrd QB_A07_A23_input.yaml QB_A07_A23.pdb QB_A07_A23.prmtop QB_A07_A23_sys.xml run.bat run.sh 11:25:48 (3764): Library/usr/bin/tar.exe exited; CPU time 0.000000 11:25:48 (3764): 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. </stderr_txt> ]]>