Task 38584249

Name	JNK1_A19_A34_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND4459_3
Workunit	31545163
Created	16 Dec 2025, 19:41:48 UTC
Sent	16 Dec 2025, 19:41:52 UTC
Report deadline	21 Dec 2025, 19:41:52 UTC
Received	17 Dec 2025, 17:05:22 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	598559
Run time	21 hours 10 min 57 sec
CPU time	21 hours 10 min 57 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	16,496.05 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	713.92 MB
Peak swap size	5.41 GB
Peak disk usage	3.54 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 14:43:01 (16620): wrapper (7.9.26016): starting 14:43:01 (16620): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A19_A34_0.pdb QB_A19_A34_0.xml QB_A19_A34_equil.pdb QB_A19_A34.inpcrd QB_A19_A34_input.yaml QB_A19_A34_mdlambda.pdb QB_A19_A34_min.pdb QB_A19_A34_npt.pdb QB_A19_A34_out_merged_nowater.pdb QB_A19_A34.pdb QB_A19_A34.prmtop QB_A19_A34_sys.xml QB_A19_A34_therm.pdb run.bat run.sh 14:43:03 (16620): Library/usr/bin/tar.exe exited; CPU time 0.015625 14:43:03 (16620): 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) : {3835207} normal block at 0x000001A01C04DE30, 8 bytes long. Data: < M > 00 00 4D 1C A0 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001A01DC64DB0, 1080 bytes long. Data: <L > 4C 99 00 00 CD CD CD CD 00 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001A01C0414C0, 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> ]]>