Task 38644803

Name	cdk8_A19_A03_r0_1-QUICO_ATM_OpenFF23_NAGL_cdk8-5-6-RND0865_0
Workunit	31590109
Created	9 May 2026, 16:51:23 UTC
Sent	9 May 2026, 16:51:36 UTC
Report deadline	14 May 2026, 16:51:36 UTC
Received	9 May 2026, 23:19:06 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	648092
Run time	8 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	35,706.26 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak disk usage	3.18 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 11:52:41 (13128): wrapper (7.9.26016): starting 11:52:41 (13128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A19_A03_0.pdb QB_A19_A03_0.xml QB_A19_A03.inpcrd QB_A19_A03_input.yaml QB_A19_A03.pdb QB_A19_A03.prmtop QB_A19_A03_sys.xml run.bat run.sh 11:52:42 (13128): Library/usr/bin/tar.exe exited; CPU time 0.000000 11:52:42 (13128): 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. 18:18:41 (9560): wrapper (7.9.26016): starting 18:18:41 (9560): 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. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1827} normal block at 0x000001F15C634960, 8 bytes long. Data: < ^ > 00 00 07 5E F1 01 00 00 ..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001F15C636050, 1080 bytes long. Data: < % > 04 25 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>