Task 38583180

Name	JNK1_A04_A12_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND4297_2
Workunit	31545134
Created	13 Dec 2025, 21:39:40 UTC
Sent	13 Dec 2025, 21:39:46 UTC
Report deadline	18 Dec 2025, 21:39:46 UTC
Received	14 Dec 2025, 3:38:07 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	604231
Run time	5 hours 45 min 11 sec
CPU time	5 hours 45 min 11 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	82,584.99 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	743.68 MB
Peak swap size	13.20 GB
Peak disk usage	3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 15:42:26 (27060): wrapper (7.9.26016): starting 15:42:26 (27060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A04_A12_0.pdb QB_A04_A12_0.xml QB_A04_A12_equil.pdb QB_A04_A12.inpcrd QB_A04_A12_input.yaml QB_A04_A12_mdlambda.pdb QB_A04_A12_min.pdb QB_A04_A12_npt.pdb QB_A04_A12_out_merged_nowater.pdb QB_A04_A12.pdb QB_A04_A12.prmtop QB_A04_A12_sys.xml QB_A04_A12_therm.pdb run.bat run.sh 15:42:28 (27060): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:42:28 (27060): 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 'M:\BOINC\slots\28\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 'M:\BOINC\slots\28\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. 21:30:27 (5360): wrapper (7.9.26016): starting 21:30:27 (5360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file M:\BOINC\slots\28\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1831} normal block at 0x000001DE451766D0, 8 bytes long. Data: < SE > 00 00 53 45 DE 01 00 00 ..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DE45176CA0, 1080 bytes long. Data: <d& > 64 26 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>