Task 38580958

Name	JNK1_A31_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND6442_2
Workunit	31545246
Created	12 Dec 2025, 8:32:13 UTC
Sent	12 Dec 2025, 8:32:19 UTC
Report deadline	17 Dec 2025, 8:32:19 UTC
Received	12 Dec 2025, 22:30:39 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	638780
Run time	6 hours 34 min 1 sec
CPU time	6 hours 24 min 52 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,121.44 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	717.75 MB
Peak swap size	11.37 GB
Peak disk usage	3.06 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 23:56:03 (76476): wrapper (7.9.26016): starting 23:56:03 (76476): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A31_A38_0.pdb QB_A31_A38_0.xml QB_A31_A38_equil.pdb QB_A31_A38.inpcrd QB_A31_A38_input.yaml QB_A31_A38_mdlambda.pdb QB_A31_A38_min.pdb QB_A31_A38_npt.pdb QB_A31_A38_out_merged_nowater.pdb QB_A31_A38.pdb QB_A31_A38.prmtop QB_A31_A38_sys.xml QB_A31_A38_therm.pdb run.bat run.sh 23:56:05 (76476): Library/usr/bin/tar.exe exited; CPU time 0.015625 23:56:05 (76476): 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\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 'C:\ProgramData\BOINC\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) : {3835231} normal block at 0x000001FFA14EDB50, 8 bytes long. Data: < > 00 00 E6 A2 FF 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001FFA31F4BF0, 1080 bytes long. Data: < > D0 92 00 00 CD CD CD CD E0 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001FFA14E12C0, 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> ]]>