Task 38580263

Name	JNK1_A04_A12_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND9856_0
Workunit	31545133
Created	11 Dec 2025, 14:24:02 UTC
Sent	11 Dec 2025, 14:24:04 UTC
Report deadline	16 Dec 2025, 14:24:04 UTC
Received	11 Dec 2025, 15:20:03 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	618719
Run time	54 min 31 sec
CPU time	47 min 49 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,538.24 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	662.59 MB
Peak swap size	2.21 GB
Peak disk usage	3.85 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 15:28:39 (4072): wrapper (7.9.26016): starting 15:28:39 (4072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A04_A12_0.pdb QB_A04_A12_0.xml QB_A04_A12_equil.pdb QB_A04_A12.inpcrd QB_A04_A12_input.yaml QB_A04_A12_mdlambda.pdb QB_A04_A12_min.pdb QB_A04_A12_npt.pdb QB_A04_A12_out_merged_nowater.pdb QB_A04_A12.pdb QB_A04_A12.prmtop QB_A04_A12_sys.xml QB_A04_A12_therm.pdb run.bat run.sh 15:28:43 (4072): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:28:43 (4072): 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\4\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\4\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) : {3835156} normal block at 0x000001C524401050, 8 bytes long. Data: < % > 00 00 CB 25 C5 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x000001C5260211B0, 1080 bytes long. Data: < > 8C 19 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001C524401A80, 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> ]]>