Task 38584299

Name	JNK1_A38_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1716_3
Workunit	31545260
Created	17 Dec 2025, 7:31:58 UTC
Sent	17 Dec 2025, 7:32:06 UTC
Report deadline	22 Dec 2025, 7:32:06 UTC
Received	17 Dec 2025, 16:32:58 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	639302
Run time	8 hours 58 min 43 sec
CPU time	8 hours 56 min 55 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	20,318.81 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	690.66 MB
Peak swap size	9.90 GB
Peak disk usage	3.06 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 08:34:55 (15864): wrapper (7.9.26016): starting 08:34:55 (15864): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A38_A37_0.pdb QB_A38_A37_0.xml QB_A38_A37_equil.pdb QB_A38_A37.inpcrd QB_A38_A37_input.yaml QB_A38_A37_mdlambda.pdb QB_A38_A37_min.pdb QB_A38_A37_npt.pdb QB_A38_A37_out_merged_nowater.pdb QB_A38_A37.pdb QB_A38_A37.prmtop QB_A38_A37_sys.xml QB_A38_A37_therm.pdb run.bat run.sh 08:34:57 (15864): Library/usr/bin/tar.exe exited; CPU time 0.000000 08:34:57 (15864): 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\22\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\22\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) : {3835188} normal block at 0x000001A8E0E373B0, 8 bytes long. Data: < > 00 00 DA E0 A8 01 00 00 ..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001A8E0F1EB80, 1080 bytes long. Data: < $ l > 90 24 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A8E0E43230, 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> ]]>