Task 38602448

Name	p38_A04_A01_r0_2-QUICO_ATM_GAFF2_NAGL_p38-5-6-RND2692_0
Workunit	31556854
Created	10 Apr 2026, 2:00:32 UTC
Sent	10 Apr 2026, 2:00:45 UTC
Report deadline	15 Apr 2026, 2:00:45 UTC
Received	10 Apr 2026, 10:57:13 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	549691
Run time	18 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	9,144.21 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	624.42 MB
Peak swap size	6.68 GB
Peak disk usage	3.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version> <![CDATA[ <message> Incorrect function. (0x1) - exit code 1 (0x1)</message> <stderr_txt> 01:24:40 (21136): wrapper (7.9.26016): starting 01:24:40 (21136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2) QB_A04_A01_0.pdb QB_A04_A01_0.xml QB_A04_A01.inpcrd QB_A04_A01_input.yaml QB_A04_A01.pdb QB_A04_A01.prmtop QB_A04_A01_sys.xml run.bat run.sh 01:24:41 (21136): Library/usr/bin/tar.exe exited; CPU time 0.000000 01:24:41 (21136): 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. Detected memory leaks! Dumping objects -> ..\api\boinc_api.cpp(309) : {3835319} normal block at 0x0000026F39488110, 8 bytes long. Data: < C9o > 00 00 43 39 6F 02 00 00 ..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000026F3AFBE3D0, 1080 bytes long. Data: < > E4 8C 00 00 CD CD CD CD B4 03 00 00 00 00 00 00 ..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000026F39492200, 260 bytes long. Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 Object dump complete. 06:50:59 (39624): wrapper (7.9.26016): starting 06:50:59 (39624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat) A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists. Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead. </stderr_txt> ]]>