Task 38645160

Name	shp2_A26_A23_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND8556_8
Workunit	31589770
Created	13 May 2026, 15:48:43 UTC
Sent	13 May 2026, 15:48:46 UTC
Report deadline	18 May 2026, 15:48:46 UTC
Received	13 May 2026, 16:41:15 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	628418
Run time	44 min 12 sec
CPU time	44 min 12 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	9,336.66 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	791.52 MB
Peak swap size	9.99 GB
Peak disk usage	4.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 16:56:53 (25808): wrapper (7.9.26016): starting 16:56:53 (25808): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A26_A23_0.pdb QB_A26_A23_0.xml QB_A26_A23.inpcrd QB_A26_A23_input.yaml QB_A26_A23.pdb QB_A26_A23.prmtop QB_A26_A23_sys.xml run.bat run.sh 16:56:55 (25808): Library/usr/bin/tar.exe exited; CPU time 0.015625 16:56:55 (25808): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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) : {3835158} normal block at 0x00000191A28B74E0, 8 bytes long. Data: < > 00 00 84 A2 91 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000191A45A4490, 1080 bytes long. Data: <p > 70 84 00 00 CD CD CD CD EC 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000191A28C1DD0, 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> ]]>