Task 38584176

Name	JNK1_A30_A37_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND0878_1
Workunit	31545245
Created	16 Dec 2025, 14:33:38 UTC
Sent	16 Dec 2025, 14:33:41 UTC
Report deadline	21 Dec 2025, 14:33:41 UTC
Received	18 Dec 2025, 1:23:38 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	472232
Run time	1 days 0 hours 48 min 39 sec
CPU time	1 days 0 hours 36 min 47 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	4,701.03 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	668.01 MB
Peak swap size	3.69 GB
Peak disk usage	3.17 GB

Stderr output

<core_client_version>7.16.5</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 08:41:23 (11884): wrapper (7.9.26016): starting 08:41:23 (11884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A30_A37_0.pdb QB_A30_A37_0.xml QB_A30_A37_equil.pdb QB_A30_A37.inpcrd QB_A30_A37_input.yaml QB_A30_A37_mdlambda.pdb QB_A30_A37_min.pdb QB_A30_A37_npt.pdb QB_A30_A37_out_merged_nowater.pdb QB_A30_A37.pdb QB_A30_A37.prmtop QB_A30_A37_sys.xml QB_A30_A37_therm.pdb run.bat run.sh 08:41:25 (11884): Library/usr/bin/tar.exe exited; CPU time 0.000000 08:41:25 (11884): 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. </stderr_txt> ]]>