Task 38584275

Name	JNK1_A21_A33_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND4624_2
Workunit	31545200
Created	17 Dec 2025, 0:51:17 UTC
Sent	17 Dec 2025, 0:51:31 UTC
Report deadline	22 Dec 2025, 0:51:31 UTC
Received	17 Dec 2025, 16:53:19 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	644675
Run time	16 hours 1 min 13 sec
CPU time	9 hours 21 min 11 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	56,780.62 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	737.02 MB
Peak swap size	10.04 GB
Peak disk usage	3.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 19:52:52 (16736): wrapper (7.9.26016): starting 19:52:52 (16736): 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 19:52:54 (16736): Library/usr/bin/tar.exe exited; CPU time 0.000000 19:52:54 (16736): 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) : {3835505} normal block at 0x00000220C6D9CF90, 8 bytes long. Data: < B > 00 00 42 C7 20 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000220C6DCBDC0, 1080 bytes long. Data: <42 , > 34 32 00 00 CD CD CD CD 2C 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000220C6DA7390, 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> ]]>