Task 38641364

Name	p38_3_A10_A06_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND7194_0
Workunit	31588553
Created	2 May 2026, 13:56:31 UTC
Sent	2 May 2026, 13:56:32 UTC
Report deadline	7 May 2026, 13:56:32 UTC
Received	2 May 2026, 14:04:11 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	4 min 34 sec
CPU time	1 min 42 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	599.27 MB
Peak swap size	6.59 GB
Peak disk usage	3.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 10:00:19 (15252): wrapper (7.9.26016): starting 10:00:19 (15252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A10_A06_0.pdb QB_A10_A06_0.xml QB_A10_A06.inpcrd QB_A10_A06_input.yaml QB_A10_A06.pdb QB_A10_A06.prmtop QB_A10_A06_sys.xml run.bat run.sh 10:00:22 (15252): Library/usr/bin/tar.exe exited; CPU time 0.015625 10:00:22 (15252): 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) : {3835120} normal block at 0x000001E86ADAB5D0, 8 bytes long. Data: < j > 00 00 D4 6A E8 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001E86AD9E960, 1080 bytes long. Data: < K @ > F8 4B 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001E86AD9F8D0, 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> ]]>