Task 38584161

Name	JNK1_A10_A05_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5400_2
Workunit	31545145
Created	16 Dec 2025, 14:28:13 UTC
Sent	16 Dec 2025, 14:28:24 UTC
Report deadline	21 Dec 2025, 14:28:24 UTC
Received	16 Dec 2025, 19:49:13 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	622440
Run time	5 hours 14 min 8 sec
CPU time	5 hours 12 min 43 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	20,672.48 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	701.94 MB
Peak swap size	8.41 GB
Peak disk usage	3.04 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 15:30:03 (6020): wrapper (7.9.26016): starting 15:30:03 (6020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A10_A05_0.pdb QB_A10_A05_0.xml QB_A10_A05_equil.pdb QB_A10_A05.inpcrd QB_A10_A05_input.yaml QB_A10_A05_mdlambda.pdb QB_A10_A05_min.pdb QB_A10_A05_npt.pdb QB_A10_A05_out_merged_nowater.pdb QB_A10_A05.pdb QB_A10_A05.prmtop QB_A10_A05_sys.xml QB_A10_A05_therm.pdb run.bat run.sh 15:30:05 (6020): Library/usr/bin/tar.exe exited; CPU time 0.015625 15:30:05 (6020): 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) : {3835253} normal block at 0x00000265AAA1D1A0, 8 bytes long. Data: < e > 00 00 E0 AA 65 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000265AAA0D5D0, 1080 bytes long. Data: < 8 > 14 AB 00 00 CD CD CD CD 38 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000265AAA10C40, 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> ]]>