Task 38638696

Name	cdk8_A16_A14_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-2-6-RND4366_0
Workunit	31586443
Created	30 Apr 2026, 9:37:59 UTC
Sent	30 Apr 2026, 9:38:02 UTC
Report deadline	5 May 2026, 9:38:02 UTC
Received	3 May 2026, 22:23:47 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	637469
Run time	29 min 13 sec
CPU time	29 min 10 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,520.73 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	892.60 MB
Peak swap size	10.34 GB
Peak disk usage	3.19 GB

Stderr output

<core_client_version>8.0.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 18:37:16 (21712): wrapper (7.9.26016): starting 18:37:16 (21712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A16_A14_0.pdb QB_A16_A14_0.xml QB_A16_A14.inpcrd QB_A16_A14_input.yaml QB_A16_A14.pdb QB_A16_A14.prmtop QB_A16_A14_sys.xml run.bat run.sh 18:37:17 (21712): Library/usr/bin/tar.exe exited; CPU time 0.000000 18:37:17 (21712): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835592} normal block at 0x0000021ECBDED980, 8 bytes long. Data: < > 00 00 DB CB 1E 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000021ECDB54D40, 1080 bytes long. Data: < > B0 84 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000021ECBDE1870, 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> ]]>