Task 38583599

Name	JNK1_A21_A33_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND3321_0
Workunit	31547690
Created	14 Dec 2025, 9:53:39 UTC
Sent	14 Dec 2025, 9:53:43 UTC
Report deadline	19 Dec 2025, 9:53:43 UTC
Received	14 Dec 2025, 17:29:19 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	505468
Run time	3 hours 6 min 55 sec
CPU time	3 hours 5 min 32 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	44,610.64 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	681.87 MB
Peak swap size	6.93 GB
Peak disk usage	3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 15:21:30 (159776): wrapper (7.9.26016): starting 15:21:30 (159776): 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 15:21:32 (159776): Library/usr/bin/tar.exe exited; CPU time 0.015625 15:21:32 (159776): 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\19\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\19\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) : {3835171} normal block at 0x00000276E2067E70, 8 bytes long. Data: < v > 00 00 97 E3 76 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000276E3C58D10, 1080 bytes long. Data: <8 P > 38 8C 02 00 CD CD CD CD 50 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000276E206E3C0, 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> ]]>