Task 38618972

Name	JNK1_A18_A12_r0_4-QUICO_ATM_OpenFF_JNK1-4-6-RND8534_0
Workunit	31570388
Created	18 Apr 2026, 17:29:20 UTC
Sent	18 Apr 2026, 17:29:32 UTC
Report deadline	23 Apr 2026, 17:29:32 UTC
Received	19 Apr 2026, 7:55:22 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	1 min 38 sec
CPU time	1 min 26 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	646.46 MB
Peak swap size	6.83 GB
Peak disk usage	3.04 GB

Stderr output

<core_client_version>8.2.9</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 09:48:32 (13704): wrapper (7.9.26016): starting 09:48:32 (13704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A18_A12_0.pdb QB_A18_A12_0.xml QB_A18_A12.inpcrd QB_A18_A12_input.yaml QB_A18_A12.pdb QB_A18_A12.prmtop QB_A18_A12_sys.xml run.bat run.sh 09:48:38 (13704): Library/usr/bin/tar.exe exited; CPU time 0.000000 09:48:38 (13704): 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\0\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\0\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 0x00000152C180D9A0, 8 bytes long. Data: < x R > 00 00 78 C1 52 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x00000152C1814FB0, 1080 bytes long. Data: <0# > 30 23 00 00 CD CD CD CD A0 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000152C1802620, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 09:52:18 (7456): wrapper (7.9.26016): starting 09:52:18 (7456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1552} normal block at 0x000001861B9D5DD0, 8 bytes long. Data: < > 00 00 96 1B 86 01 00 00 ..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001861B9D66C0, 1080 bytes long. Data: < B > A4 42 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>