Task 38605431

Name	MCL1_A19_A23_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-3-6-RND3862_0
Workunit	31559323
Created	13 Apr 2026, 17:45:17 UTC
Sent	13 Apr 2026, 17:45:22 UTC
Report deadline	18 Apr 2026, 17:45:22 UTC
Received	14 Apr 2026, 15:50:50 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	651952
Run time	50 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	21,755.80 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	720.34 MB
Peak swap size	8.05 GB
Peak disk usage	4.30 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Incorrect function.
 (0x1) - exit code 1 (0x1)</message>
<stderr_txt>
10:56:32 (53060): wrapper (7.9.26016): starting
10:56:32 (53060): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A23_0.pdb
QB_A19_A23_0.xml
QB_A19_A23.inpcrd
QB_A19_A23_input.yaml
QB_A19_A23.pdb
QB_A19_A23.prmtop
QB_A19_A23_sys.xml
run.bat
run.sh
10:56:33 (53060): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:56:33 (53060): 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\2\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\2\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) : {3835197} normal block at 0x000001FEE714D710, 8 bytes long.
 Data: <        > 00 00 0B E7 FE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001FEE8CFEA90, 1080 bytes long.
 Data: <@               > 40 C9 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001FEE7141220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:46:04 (36476): wrapper (7.9.26016): starting
12:46:04 (36476): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849880} normal block at 0x000001AE3DDADFE0, 8 bytes long.
 Data: <   =    > 00 00 D2 3D AE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000001AE3DD9DBB0, 1080 bytes long.
 Data: < Z              > E0 5A 00 00 CD CD CD CD A4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001AE3DDA0FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:41:51 (19788): wrapper (7.9.26016): starting
15:41:51 (19788): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849880} normal block at 0x00000237111BE480, 8 bytes long.
 Data: <    7   > 00 00 18 11 37 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000237111ADBB0, 1080 bytes long.
 Data: <                > 18 E4 00 00 CD CD CD CD EC 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000237111B10E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:25:23 (12024): wrapper (7.9.26016): starting
18:25:23 (12024): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>