Task 38584008

Name	JNK1_A24_A14_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND3150_1
Workunit	31547597
Created	15 Dec 2025, 11:12:13 UTC
Sent	15 Dec 2025, 11:12:18 UTC
Report deadline	20 Dec 2025, 11:12:18 UTC
Received	15 Dec 2025, 15:57:36 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	628467
Run time	4 hours 28 min 31 sec
CPU time	4 hours 28 min 31 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	15,212.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	721.52 MB
Peak swap size	12.87 GB
Peak disk usage	3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 03:23:49 (572): wrapper (7.9.26016): starting 03:23:49 (572): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A24_A14_0.pdb QB_A24_A14_0.xml QB_A24_A14_equil.pdb QB_A24_A14.inpcrd QB_A24_A14_input.yaml QB_A24_A14_mdlambda.pdb QB_A24_A14_min.pdb QB_A24_A14_npt.pdb QB_A24_A14_out_merged_nowater.pdb QB_A24_A14.pdb QB_A24_A14.prmtop QB_A24_A14_sys.xml QB_A24_A14_therm.pdb run.bat run.sh 03:23:51 (572): Library/usr/bin/tar.exe exited; CPU time 0.000000 03:23:51 (572): 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\3\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\3\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) : {3835244} normal block at 0x000001D83893CF80, 8 bytes long. Data: < 8 > 00 00 EC 38 D8 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001D83892D5A0, 1080 bytes long. Data: < 6 > D0 36 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D838930710, 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> ]]>