Task 38584049

Name	JNK1_A24_A14_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1295_2
Workunit	31545201
Created	16 Dec 2025, 9:43:09 UTC
Sent	16 Dec 2025, 9:43:17 UTC
Report deadline	21 Dec 2025, 9:43:17 UTC
Received	17 Dec 2025, 17:01:34 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	647827
Run time	1 days 7 hours 17 min 47 sec
CPU time	13 hours 52 min 27 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	32,266.18 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	751.45 MB
Peak swap size	9.95 GB
Peak disk usage	3.26 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 02:44:15 (31596): wrapper (7.9.26016): starting 02:44:15 (31596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A24_A14_0.pdb QB_A24_A14_0.xml QB_A24_A14_equil.pdb QB_A24_A14.inpcrd QB_A24_A14_input.yaml QB_A24_A14_mdlambda.pdb QB_A24_A14_min.pdb QB_A24_A14_npt.pdb QB_A24_A14_out_merged_nowater.pdb QB_A24_A14.pdb QB_A24_A14.prmtop QB_A24_A14_sys.xml QB_A24_A14_therm.pdb run.bat run.sh 02:44:16 (31596): Library/usr/bin/tar.exe exited; CPU time 0.000000 02:44:16 (31596): 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\24\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\24\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) : {3835481} normal block at 0x0000022DA00ED990, 8 bytes long. Data: < - > 00 00 0A A0 2D 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x0000022DA1E85AF0, 1080 bytes long. Data: < B > 18 42 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022DA00E19A0, 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> ]]>