Task 38583624

Name	JNK1_A21_A33_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND7351_1
Workunit	31547607
Created	14 Dec 2025, 10:56:47 UTC
Sent	14 Dec 2025, 10:56:55 UTC
Report deadline	19 Dec 2025, 10:56:55 UTC
Received	15 Dec 2025, 6:28:35 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	648095
Run time	5 hours 59 min 22 sec
CPU time	5 hours 58 min 19 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,151.18 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	690.47 MB
Peak swap size	6.89 GB
Peak disk usage	3.93 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 18:29:41 (13152): wrapper (7.9.26016): starting 18:29:41 (13152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A21_A33_0.pdb QB_A21_A33_0.xml QB_A21_A33_equil.pdb QB_A21_A33.inpcrd QB_A21_A33_input.yaml QB_A21_A33_mdlambda.pdb QB_A21_A33_min.pdb QB_A21_A33_npt.pdb QB_A21_A33_out_merged_nowater.pdb QB_A21_A33.pdb QB_A21_A33.prmtop QB_A21_A33_sys.xml QB_A21_A33_therm.pdb run.bat run.sh 18:29:42 (13152): Library/usr/bin/tar.exe exited; CPU time 0.000000 18:29:42 (13152): 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) : {3835477} normal block at 0x0000013E8B82CF70, 8 bytes long. Data: < _ > > 00 00 5F 8D 3E 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000013E8B81D330, 1080 bytes long. Data: < ; > 1C 3B 00 00 CD CD CD CD A0 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000013E8B820EA0, 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> ]]>