Task 38580355

Name	JNK1_A21_A33_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2996_0
Workunit	31545198
Created	11 Dec 2025, 14:29:34 UTC
Sent	11 Dec 2025, 14:29:40 UTC
Report deadline	16 Dec 2025, 14:29:40 UTC
Received	17 Dec 2025, 16:54:14 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	639537
Run time	1 hours 46 min 11 sec
CPU time	1 hours 45 min 16 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	11,343.63 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	662.25 MB
Peak swap size	3.77 GB
Peak disk usage	3.00 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 19:44:37 (13760): wrapper (7.9.26016): starting 19:44:37 (13760): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A21_A33_0.pdb QB_A21_A33_0.xml QB_A21_A33_equil.pdb QB_A21_A33.inpcrd QB_A21_A33_input.yaml QB_A21_A33_mdlambda.pdb QB_A21_A33_min.pdb QB_A21_A33_npt.pdb QB_A21_A33_out_merged_nowater.pdb QB_A21_A33.pdb QB_A21_A33.prmtop QB_A21_A33_sys.xml QB_A21_A33_therm.pdb run.bat run.sh 19:44:56 (13760): Library/usr/bin/tar.exe exited; CPU time 0.218750 19:44:56 (13760): 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) : {3835170} normal block at 0x000001CD20B16990, 8 bytes long. Data: < W" > 00 00 57 22 CD 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001CD20B0AAF0, 1080 bytes long. Data: < > 1C 90 00 00 CD CD CD CD 10 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001CD20B1D630, 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> ]]>