Task 38595904

Name	p38_A32_A18_r0_5-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND5509_0
Workunit	31552083
Created	18 Feb 2026, 21:25:25 UTC
Sent	18 Feb 2026, 21:25:27 UTC
Report deadline	23 Feb 2026, 21:25:27 UTC
Received	22 Feb 2026, 23:16:37 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	613613
Run time	36 min 25 sec
CPU time	25 min 43 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	18,252.22 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	527.49 MB
Peak swap size	8.45 GB
Peak disk usage	3.05 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 01:01:23 (154964): wrapper (7.9.26016): starting 01:01:25 (154964): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A32_A18_0.pdb QB_A32_A18_0.xml QB_A32_A18_equil.pdb QB_A32_A18.inpcrd QB_A32_A18_input.yaml QB_A32_A18_mdlambda.pdb QB_A32_A18_min.pdb QB_A32_A18_npt.pdb QB_A32_A18.pdb QB_A32_A18.prmtop QB_A32_A18_sys.xml QB_A32_A18_therm.pdb run.bat run.sh 01:01:37 (154964): Library/usr/bin/tar.exe exited; CPU time 0.953125 01:01:38 (154964): 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\1\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\1\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) : {3835456} normal block at 0x0000017C01E6E8B0, 8 bytes long. Data: < D | > 00 00 44 02 7C 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x0000017C03DB9560, 1080 bytes long. Data: <p > 70 85 02 00 CD CD CD CD 00 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000017C01E66760, 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> ]]>