Task 38583415

Name	JNK1_A20_A12_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND5132_0
Workunit	31547551
Created	14 Dec 2025, 4:17:42 UTC
Sent	14 Dec 2025, 4:17:47 UTC
Report deadline	19 Dec 2025, 4:17:47 UTC
Received	16 Dec 2025, 19:55:17 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	622645
Run time	17 hours 38 min 14 sec
CPU time	7 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	46,098.35 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	166.06 MB
Peak swap size	5.99 GB
Peak disk usage	3.21 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 19:29:19 (36484): wrapper (7.9.26016): starting 19:29:19 (36484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A12_0.pdb QB_A20_A12_0.xml QB_A20_A12_equil.pdb QB_A20_A12.inpcrd QB_A20_A12_input.yaml QB_A20_A12_mdlambda.pdb QB_A20_A12_min.pdb QB_A20_A12_npt.pdb QB_A20_A12_out_merged_nowater.pdb QB_A20_A12.pdb QB_A20_A12.prmtop QB_A20_A12_sys.xml QB_A20_A12_therm.pdb run.bat run.sh 19:29:21 (36484): Library/usr/bin/tar.exe exited; CPU time 0.015625 19:29:21 (36484): 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\18\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\18\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. 20:53:26 (13752): wrapper (7.9.26016): starting 20:53:26 (13752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A12_0.pdb QB_A20_A12_0.xml QB_A20_A12_equil.pdb QB_A20_A12.inpcrd QB_A20_A12_input.yaml QB_A20_A12_mdlambda.pdb QB_A20_A12_min.pdb QB_A20_A12_npt.pdb QB_A20_A12_out_merged_nowater.pdb QB_A20_A12.pdb QB_A20_A12.prmtop QB_A20_A12_sys.xml QB_A20_A12_therm.pdb run.bat run.sh 20:53:28 (13752): Library/usr/bin/tar.exe exited; CPU time 0.015625 20:53:28 (13752): 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\18\tmp" existiert bereits. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1532} normal block at 0x0000023E71CC6820, 8 bytes long. Data: < q> > 00 00 C4 71 3E 02 00 00 ..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023E71CC6D00, 1080 bytes long. Data: < ~ > 10 7E 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>