Task 38643859

Name	shp2_A20_A10_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3780_2
Workunit	31589698
Created	7 May 2026, 21:33:55 UTC
Sent	7 May 2026, 21:33:57 UTC
Report deadline	12 May 2026, 21:33:57 UTC
Received	7 May 2026, 21:39:21 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	535048
Run time	4 min 56 sec
CPU time	3 min 56 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,358.27 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	775.70 MB
Peak swap size	13.19 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> 14:34:53 (12772): wrapper (7.9.26016): starting 14:34:53 (12772): 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 14:34:55 (12772): Library/usr/bin/tar.exe exited; CPU time 0.000000 14:34:55 (12772): 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. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {3835227} normal block at 0x0000023B8B2CE0C0, 8 bytes long. Data: < z ; > 00 00 7A 8B 3B 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000023B8B2BD840, 1080 bytes long. Data: <<N 8 > 3C 4E 00 00 CD CD CD CD 38 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023B8B2C2400, 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> ]]>