Task 38638469

Name	TYK2_A05_A02_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND6432_0
Workunit	31586261
Created	30 Apr 2026, 6:28:42 UTC
Sent	30 Apr 2026, 6:29:00 UTC
Report deadline	5 May 2026, 6:29:00 UTC
Received	3 May 2026, 22:23:56 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	648619
Run time	1 hours 1 min 28 sec
CPU time	1 hours 1 min 28 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	30,555.96 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	631.19 MB
Peak swap size	9.90 GB
Peak disk usage	3.03 GB

Stderr output

<core_client_version>8.0.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 18:50:51 (3320): wrapper (7.9.26016): starting 18:50:51 (3320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A05_A02_0.pdb QB_A05_A02_0.xml QB_A05_A02.inpcrd QB_A05_A02_input.yaml QB_A05_A02.pdb QB_A05_A02.prmtop QB_A05_A02_sys.xml run.bat run.sh 18:50:52 (3320): Library/usr/bin/tar.exe exited; CPU time 0.000000 18:50:52 (3320): 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\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 'X:\BOINC_Data\02_9002\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) : {3835561} normal block at 0x0000013C81E4AC20, 8 bytes long. Data: < < > 00 00 DD 81 3C 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000013C81F2E540, 1080 bytes long. Data: <p& > 70 26 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000013C81E413C0, 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> ]]>