Task 38630053

Name	cdk8_A07_A08_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND8331_0
Workunit	31579413
Created	25 Apr 2026, 9:56:14 UTC
Sent	25 Apr 2026, 9:56:18 UTC
Report deadline	30 Apr 2026, 9:56:18 UTC
Received	25 Apr 2026, 19:52:15 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	638290
Run time	3 hours 27 min 6 sec
CPU time	3 hours 26 min 48 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	52,232.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	974.13 MB
Peak swap size	13.43 GB
Peak disk usage	3.24 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 12:24:56 (26836): wrapper (7.9.26016): starting 12:24:56 (26836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A07_A08_0.pdb QB_A07_A08_0.xml QB_A07_A08.inpcrd QB_A07_A08_input.yaml QB_A07_A08.pdb QB_A07_A08.prmtop QB_A07_A08_sys.xml run.bat run.sh 12:24:58 (26836): Library/usr/bin/tar.exe exited; CPU time 0.015625 12:24:58 (26836): 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\2\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\2\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) : {3835181} normal block at 0x000001D317F9F270, 8 bytes long. Data: < E > 00 00 45 18 D3 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001D319E059B0, 1080 bytes long. Data: < ? > 98 3F 00 00 CD CD CD CD 98 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001D317F916D0, 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> ]]>