Task 38627935

Name	MCL1_RE_A24_A19_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1_RE-2-6-RND2391_0
Workunit	31577683
Created	24 Apr 2026, 14:25:55 UTC
Sent	24 Apr 2026, 14:26:05 UTC
Report deadline	29 Apr 2026, 14:26:05 UTC
Received	24 Apr 2026, 15:19:52 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	594988
Run time	2 min 15 sec
CPU time	1 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	2,988.76 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	437.44 MB
Peak swap size	4.88 GB
Peak disk usage	2.89 GB

Stderr output

<core_client_version>7.20.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 10:28:11 (3756): wrapper (7.9.26016): starting 10:28:11 (3756): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A24_A19_0.pdb QB_A24_A19_0.xml QB_A24_A19.inpcrd QB_A24_A19_input.yaml QB_A24_A19.pdb QB_A24_A19.prmtop QB_A24_A19_sys.xml run.bat run.sh 10:28:12 (3756): Library/usr/bin/tar.exe exited; CPU time 0.000000 10:28:12 (3756): 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) : {3835187} normal block at 0x000001D4A775D440, 8 bytes long. Data: < p > 00 00 70 A7 D4 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001D4A933F170, 1080 bytes long. Data: <09 > 30 39 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001D4A7760BC0, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 11:03:10 (32932): wrapper (7.9.26016): starting 11:03:10 (32932): 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> ]]>