Task 38644794

Name	shp2_A20_A10_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6367_6
Workunit	31589696
Created	9 May 2026, 16:19:57 UTC
Sent	9 May 2026, 16:20:05 UTC
Report deadline	14 May 2026, 16:20:05 UTC
Received	9 May 2026, 22:53:34 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	652201
Run time	25 min 30 sec
CPU time	20 min 26 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	8,092.14 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	729.50 MB
Peak swap size	6.97 GB
Peak disk usage	2.81 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 15:26:57 (141220): wrapper (7.9.26016): starting 15:26:57 (141220): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A10_0.pdb QB_A20_A10_0.xml QB_A20_A10.inpcrd QB_A20_A10_input.yaml QB_A20_A10.pdb QB_A20_A10.prmtop QB_A20_A10_sys.xml run.bat run.sh 15:26:59 (141220): Library/usr/bin/tar.exe exited; CPU time 0.031250 15:26:59 (141220): 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\15\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\15\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) : {3835238} normal block at 0x0000028DCB8BD270, 8 bytes long. Data: < > 00 00 C9 CB 8D 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000028DCB8AD6D0, 1080 bytes long. Data: < > 20 06 02 00 CD CD CD CD F0 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000028DCB8B0AD0, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>