Task 38641743

Name	p38_3_A32_A26_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND3722_1
Workunit	31588823
Created	3 May 2026, 5:14:09 UTC
Sent	3 May 2026, 5:14:19 UTC
Report deadline	8 May 2026, 5:14:19 UTC
Received	3 May 2026, 12:04:45 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	604231
Run time	1 hours 8 min 29 sec
CPU time	1 hours 8 min 29 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	82,585.56 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	710.34 MB
Peak swap size	13.17 GB
Peak disk usage	3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version> <![CDATA[ <message> aborted by user</message> <stderr_txt> 05:16:42 (17812): wrapper (7.9.26016): starting 05:16:42 (17812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A32_A26_0.pdb QB_A32_A26_0.xml QB_A32_A26.inpcrd QB_A32_A26_input.yaml QB_A32_A26.pdb QB_A32_A26.prmtop QB_A32_A26_sys.xml run.bat run.sh 05:16:44 (17812): Library/usr/bin/tar.exe exited; CPU time 0.015625 05:16:44 (17812): 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 'M:\BOINC\slots\7\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 'M:\BOINC\slots\7\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) : {3835536} normal block at 0x000002487738E1F0, 8 bytes long. Data: < 3wH > 00 00 33 77 48 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000002487737D8F0, 1080 bytes long. Data: < o > C4 6F 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024877381840, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 07:00:24 (23312): wrapper (7.9.26016): starting 07:00:24 (23312): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file M:\BOINC\slots\7\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {1879} normal block at 0x000001337F506370, 8 bytes long. Data: < M 3 > 00 00 4D 7F 33 01 00 00 ..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001337F504610, 1080 bytes long. Data: < g > E4 67 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 Object dump complete. </stderr_txt> ]]>