Task 38581617

Name	JNK1_A20_A33_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2636_3
Workunit	31545192
Created	12 Dec 2025, 11:20:30 UTC
Sent	12 Dec 2025, 11:20:35 UTC
Report deadline	17 Dec 2025, 11:20:35 UTC
Received	14 Dec 2025, 11:35:43 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	551802
Run time	2 days 0 hours 12 min 24 sec
CPU time	2 days 0 hours 12 min 24 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	36,129.27 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	712.00 MB
Peak swap size	14.39 GB
Peak disk usage	3.31 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 03:27:32 (10556): wrapper (7.9.26016): starting 03:27:32 (10556): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A33_0.pdb QB_A20_A33_0.xml QB_A20_A33_equil.pdb QB_A20_A33.inpcrd QB_A20_A33_input.yaml QB_A20_A33_mdlambda.pdb QB_A20_A33_min.pdb QB_A20_A33_npt.pdb QB_A20_A33_out_merged_nowater.pdb QB_A20_A33.pdb QB_A20_A33.prmtop QB_A20_A33_sys.xml QB_A20_A33_therm.pdb run.bat run.sh 03:27:42 (10556): Library/usr/bin/tar.exe exited; CPU time 0.015625 03:27:42 (10556): 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\2\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\2\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) : {3835161} normal block at 0x0000011A95A572B0, 8 bytes long. Data: < I > 00 00 49 97 1A 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000011A979364B0, 1080 bytes long. Data: < a > B0 61 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000011A95A60DB0, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 03:33:42 (22308): wrapper (7.9.26016): starting 03:33:42 (22308): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file C:\ProgramData\BOINC\slots\2\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001ABC4AE5070, 8 bytes long. Data: < \ > 00 00 5C C6 AB 01 00 00 ..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001ABC4AE6380, 1080 bytes long. Data: <l8 > 6C 38 00 00 CD CD CD CD B4 00 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>