Task 38584188

Name	JNK1_A20_A16_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND7031_3
Workunit	31545184
Created	16 Dec 2025, 14:37:14 UTC
Sent	16 Dec 2025, 14:37:18 UTC
Report deadline	21 Dec 2025, 14:37:18 UTC
Received	17 Dec 2025, 16:40:28 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	615733
Run time	19 hours 58 min 52 sec
CPU time	19 hours 38 min
Validate state	Invalid
Credit	0.00
Device peak FLOPS	3,071.75 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	715.02 MB
Peak swap size	6.73 GB
Peak disk usage	3.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by project - no longer usable</message> <stderr_txt> 08:41:23 (17428): wrapper (7.9.26016): starting 08:41:23 (17428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A20_A16_0.pdb QB_A20_A16_0.xml QB_A20_A16_equil.pdb QB_A20_A16.inpcrd QB_A20_A16_input.yaml QB_A20_A16_mdlambda.pdb QB_A20_A16_min.pdb QB_A20_A16_npt.pdb QB_A20_A16_out_merged_nowater.pdb QB_A20_A16.pdb QB_A20_A16.prmtop QB_A20_A16_sys.xml QB_A20_A16_therm.pdb run.bat run.sh 08:41:27 (17428): Library/usr/bin/tar.exe exited; CPU time 0.015625 08:41:27 (17428): 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 'Z:\BOINCdata\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 'Z:\BOINCdata\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) : {3835213} normal block at 0x0000024975A3D510, 8 bytes long. Data: < uI > 00 00 9F 75 49 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000024975A25F70, 1080 bytes long. Data: < Q > 88 51 00 00 CD CD CD CD B0 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024975A25890, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 00:00:00 (1924): wrapper (7.9.26016): starting 00:00:00 (1924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file Z:\BOINCdata\slots\0\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1560} normal block at 0x000001D3B8B8EF30, 8 bytes long. Data: < Q > 00 00 51 BA D3 01 00 00 ..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001D3B8B8D6F0, 1080 bytes long. Data: <x] | > 78 5D 00 00 CD CD CD CD 7C 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>