Task 38584007

Name	JNK1_A09_A37_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND5786_2
Workunit	31545137
Created	15 Dec 2025, 10:32:17 UTC
Sent	15 Dec 2025, 10:32:17 UTC
Report deadline	20 Dec 2025, 10:32:17 UTC
Received	15 Dec 2025, 15:57:21 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	628466
Run time	5 hours 0 min 16 sec
CPU time	4 hours 23 min 58 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	49,331.15 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	704.66 MB
Peak swap size	6.98 GB
Peak disk usage	3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 02:42:05 (984): wrapper (7.9.26016): starting 02:42:05 (984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A09_A37_0.pdb QB_A09_A37_0.xml QB_A09_A37_equil.pdb QB_A09_A37.inpcrd QB_A09_A37_input.yaml QB_A09_A37_mdlambda.pdb QB_A09_A37_min.pdb QB_A09_A37_npt.pdb QB_A09_A37_out_merged_nowater.pdb QB_A09_A37.pdb QB_A09_A37.prmtop QB_A09_A37_sys.xml QB_A09_A37_therm.pdb run.bat run.sh 02:42:07 (984): Library/usr/bin/tar.exe exited; CPU time 0.015625 02:42:07 (984): 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\2\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\2\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) : {3835487} normal block at 0x000001734659D310, 8 bytes long. Data: < Fs > 00 00 89 46 73 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001734658D500, 1080 bytes long. Data: < F > CC 46 00 00 CD CD CD CD 04 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000017346590A40, 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> ]]>