Task 38609269

Name	MCL1_A22_A06_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-2-6-RND5156_1
Workunit	31562377
Created	14 Apr 2026, 22:25:55 UTC
Sent	14 Apr 2026, 22:25:59 UTC
Report deadline	19 Apr 2026, 22:25:59 UTC
Received	15 Apr 2026, 13:32:47 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	651952
Run time	1 min 9 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	21,755.80 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	700.65 MB
Peak swap size	8.02 GB
Peak disk usage	2.89 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 15:34:29 (19248): wrapper (7.9.26016): starting 15:34:29 (19248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A22_A06_0.pdb QB_A22_A06_0.xml QB_A22_A06.inpcrd QB_A22_A06_input.yaml QB_A22_A06.pdb QB_A22_A06.prmtop QB_A22_A06_sys.xml run.bat run.sh 15:34:31 (19248): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:34:31 (19248): 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. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {3835197} normal block at 0x000001C783CBDA80, 8 bytes long. Data: < > 00 00 8F 85 C7 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001C7858EEA90, 1080 bytes long. Data: <\ > 5C 97 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C783CB10E0, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 18:23:48 (46764): wrapper (7.9.26016): starting 18:23:48 (46764): 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\2\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. </stderr_txt> ]]>