Task 38595837

Name	p38_A26_A31_r0_3-QUICO_ATM_GAFF2_LOMAP_P38_2-5-6-RND8596_0
Workunit	31552053
Created	16 Feb 2026, 14:34:29 UTC
Sent	16 Feb 2026, 14:34:37 UTC
Report deadline	21 Feb 2026, 14:34:37 UTC
Received	16 Feb 2026, 15:12:55 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	616901
Run time	36 min 3 sec
CPU time	33 min 9 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,203.69 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	719.90 MB
Peak swap size	12.89 GB
Peak disk usage	3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 17:36:56 (5632): wrapper (7.9.26016): starting 17:36:57 (5632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A26_A31_0.pdb QB_A26_A31_0.xml QB_A26_A31_equil.pdb QB_A26_A31.inpcrd QB_A26_A31_input.yaml QB_A26_A31_mdlambda.pdb QB_A26_A31_min.pdb QB_A26_A31_npt.pdb QB_A26_A31.pdb QB_A26_A31.prmtop QB_A26_A31_sys.xml QB_A26_A31_therm.pdb run.bat run.sh 17:36:59 (5632): Library/usr/bin/tar.exe exited; CPU time 0.000000 17:36:59 (5632): 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\31\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\31\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) : {3835203} normal block at 0x0000020432CBD170, 8 bytes long. Data: < 2 > 00 00 C5 32 04 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000020432CAD660, 1080 bytes long. Data: < # L > 10 23 00 00 CD CD CD CD 4C 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020432CB0CE0, 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> ]]>