Task 38583779

Name	JNK1_A16_A10_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND0209_3
Workunit	31545155
Created	14 Dec 2025, 16:31:55 UTC
Sent	14 Dec 2025, 16:32:01 UTC
Report deadline	19 Dec 2025, 16:32:01 UTC
Received	17 Dec 2025, 17:11:24 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	627279
Run time	3 days 0 hours 39 min 23 sec
CPU time	3 days 1 hours 4 min 30 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	9,527.44 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	760.13 MB
Peak swap size	15.71 GB
Peak disk usage	3.87 GB

Stderr output

<core_client_version>8.2.4</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 08:34:42 (24936): wrapper (7.9.26016): starting 08:34:42 (24936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A16_A10_0.pdb QB_A16_A10_0.xml QB_A16_A10_equil.pdb QB_A16_A10.inpcrd QB_A16_A10_input.yaml QB_A16_A10_mdlambda.pdb QB_A16_A10_min.pdb QB_A16_A10_npt.pdb QB_A16_A10_out_merged_nowater.pdb QB_A16_A10.pdb QB_A16_A10.prmtop QB_A16_A10_sys.xml QB_A16_A10_therm.pdb run.bat run.sh 08:34:46 (24936): Library/usr/bin/tar.exe exited; CPU time 0.000000 08:34:46 (24936): 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\72\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\72\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) : {3835179} normal block at 0x000002C495947DE0, 8 bytes long. Data: < W > 00 00 57 97 C4 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000002C4959507B0, 1080 bytes long. Data: < 5 l > 98 35 00 00 CD CD CD CD 6C 01 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002C495944530, 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> ]]>