Task 38584265

Name	JNK1_A31_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND8748_2
Workunit	31547555
Created	16 Dec 2025, 21:45:32 UTC
Sent	16 Dec 2025, 21:45:39 UTC
Report deadline	21 Dec 2025, 21:45:39 UTC
Received	17 Dec 2025, 16:18:42 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	639495
Run time	18 hours 21 min 25 sec
CPU time	18 hours 20 min 39 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,519.59 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	667.52 MB
Peak swap size	10.05 GB
Peak disk usage	3.21 GB

Stderr output

<core_client_version>8.0.4</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 22:58:31 (17464): wrapper (7.9.26016): starting 22:58:31 (17464): 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 22:58:33 (17464): Library/usr/bin/tar.exe exited; CPU time 0.015625 22:58:33 (17464): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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) : {3835560} normal block at 0x000001F3C8C5DA10, 8 bytes long. Data: < > 00 00 BE C8 F3 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001F3C8C4D820, 1080 bytes long. Data: < S > C8 53 00 00 CD CD CD CD E4 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001F3C8C514E0, 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> ]]>