Task 38642218

Name	BACE_A32_A16_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-2-6-RND4731_1
Workunit	31586961
Created	5 May 2026, 18:32:21 UTC
Sent	5 May 2026, 18:32:29 UTC
Report deadline	10 May 2026, 18:32:29 UTC
Received	5 May 2026, 20:44:18 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	651947
Run time	2 hours 11 min 17 sec
CPU time	2 hours 3 min 58 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	2,240.24 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	575.18 MB
Peak swap size	6.58 GB
Peak disk usage	3.00 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 14:35:03 (22540): wrapper (7.9.26016): starting 14:35:03 (22540): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A32_A16_0.pdb QB_A32_A16_0.xml QB_A32_A16.inpcrd QB_A32_A16_input.yaml QB_A32_A16.pdb QB_A32_A16.prmtop QB_A32_A16_sys.xml run.bat run.sh 14:35:05 (22540): Library/usr/bin/tar.exe exited; CPU time 0.000000 14:35:05 (22540): 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\13\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\13\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) : {3835120} normal block at 0x00000183133B6490, 8 bytes long. Data: < 5 > 00 00 35 13 83 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x0000018315041590, 1080 bytes long. Data: <Xi > 58 69 00 00 CD CD CD CD 14 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {304} normal block at 0x00000183133C1890, 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> ]]>