Task 38583670

Name	JNK1_A27_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND3216_0
Workunit	31547748
Created	14 Dec 2025, 12:45:02 UTC
Sent	14 Dec 2025, 12:45:08 UTC
Report deadline	19 Dec 2025, 12:45:08 UTC
Received	14 Dec 2025, 16:06:42 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	585156
Run time	1 hours 9 min 40 sec
CPU time	1 hours 7 min 17 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	43,947.45 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	721.90 MB
Peak swap size	6.99 GB
Peak disk usage	3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 15:57:49 (34196): wrapper (7.9.26016): starting 15:57:49 (34196): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A27_A38_0.pdb QB_A27_A38_0.xml QB_A27_A38_equil.pdb QB_A27_A38.inpcrd QB_A27_A38_input.yaml QB_A27_A38_mdlambda.pdb QB_A27_A38_min.pdb QB_A27_A38_npt.pdb QB_A27_A38_out_merged_nowater.pdb QB_A27_A38.pdb QB_A27_A38.prmtop QB_A27_A38_sys.xml QB_A27_A38_therm.pdb run.bat run.sh 15:57:52 (34196): Library/usr/bin/tar.exe exited; CPU time 0.000000 15:57:52 (34196): 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\5\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\5\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) : {3835150} normal block at 0x0000024A49F26EB0, 8 bytes long. Data: < IJ > 00 00 F0 49 4A 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000024A4A00EB50, 1080 bytes long. Data: < @ > A4 40 00 00 CD CD CD CD 14 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024A49F33F40, 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> ]]>