Task 38627135

Name	JNK1_RE_A19_A20_r0_5-QUICO_ATM_GAFF2_NAGL_JNK1_RE-0-6-RND7622_1
Workunit	31577102
Created	24 Apr 2026, 11:04:39 UTC
Sent	24 Apr 2026, 11:05:37 UTC
Report deadline	29 Apr 2026, 11:05:37 UTC
Received	24 Apr 2026, 11:10:56 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	639933
Run time	2 min 7 sec
CPU time	18 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	16,204.33 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	518.14 MB
Peak swap size	6.45 GB
Peak disk usage	1.42 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 13:07:58 (12548): wrapper (7.9.26016): starting 13:07:58 (12548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A19_A20_0.pdb QB_A19_A20_0.xml QB_A19_A20.inpcrd QB_A19_A20_input.yaml QB_A19_A20.pdb QB_A19_A20.prmtop QB_A19_A20_sys.xml run.bat run.sh 13:08:00 (12548): Library/usr/bin/tar.exe exited; CPU time 0.000000 13:08:00 (12548): 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\11\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\11\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) : {3835207} normal block at 0x000001F6C68FD540, 8 bytes long. Data: < > 00 00 88 C6 F6 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001F6C68ED700, 1080 bytes long. Data: <x > 78 07 00 00 CD CD CD CD C8 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F6C68F0C30, 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> ]]>