Task 38581866

Name	HIF2A_A41_A30_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND3497_0
Workunit	31546270
Created	12 Dec 2025, 16:34:32 UTC
Sent	12 Dec 2025, 16:34:47 UTC
Report deadline	17 Dec 2025, 16:34:47 UTC
Received	13 Dec 2025, 12:05:43 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	546853
Run time	18 min 47 sec
CPU time	16 min 42 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,574.08 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	455.13 MB
Peak swap size	12.45 GB
Peak disk usage	3.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 14:41:28 (20392): wrapper (7.9.26016): starting 14:41:28 (20392): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A41_A30_0.pdb QB_A41_A30_0.xml QB_A41_A30_equil.pdb QB_A41_A30.inpcrd QB_A41_A30_input.yaml QB_A41_A30_mdlambda.pdb QB_A41_A30_min.pdb QB_A41_A30_npt.pdb QB_A41_A30.pdb QB_A41_A30.prmtop QB_A41_A30_sys.xml QB_A41_A30_therm.pdb run.bat run.sh 14:41:31 (20392): Library/usr/bin/tar.exe exited; CPU time 0.000000 14:41:31 (20392): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) 'doskey' is not recognized as an internal or external command, operable program or batch file. 'doskey' is not recognized as an internal or external command, operable program or batch file. WARNING: The script pyaml.exe is installed in 'X:\BOINC\slots\26\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\slots\26\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) : {3835183} normal block at 0x000001DE3BDD69D0, 8 bytes long. Data: < ; > 00 00 CF 3B DE 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833998} normal block at 0x000001DE3DB393F0, 1080 bytes long. Data: <hh h > 68 68 00 00 CD CD CD CD 68 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {331} normal block at 0x000001DE3BDBF0D0, 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> ]]>