Task 38580501

Name	JNK1_A01_A04_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2016_1
Workunit	31545129
Created	11 Dec 2025, 15:43:22 UTC
Sent	11 Dec 2025, 15:43:26 UTC
Report deadline	16 Dec 2025, 15:43:26 UTC
Received	12 Dec 2025, 9:03:40 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	648003
Run time	35 min 49 sec
CPU time	33 min 3 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	17,039.33 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	765.69 MB
Peak swap size	13.01 GB
Peak disk usage	3.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 09:26:34 (13824): wrapper (7.9.26016): starting 09:26:34 (13824): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A01_A04_0.pdb QB_A01_A04_0.xml QB_A01_A04_equil.pdb QB_A01_A04.inpcrd QB_A01_A04_input.yaml QB_A01_A04_mdlambda.pdb QB_A01_A04_min.pdb QB_A01_A04_npt.pdb QB_A01_A04.pdb QB_A01_A04.prmtop QB_A01_A04_sys.xml QB_A01_A04_therm.pdb run.bat run.sh 09:26:37 (13824): Library/usr/bin/tar.exe exited; CPU time 0.000000 09:26:37 (13824): 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 'D:\Boinc\slots\1\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 'D:\Boinc\slots\1\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) : {3835171} normal block at 0x000001B6CF5DD270, 8 bytes long. Data: < Y > 00 00 59 CF B6 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001B6D1303550, 1080 bytes long. Data: <t9 > 74 39 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B6CF5D0B10, 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> ]]>