Task 38610164

Name	MCL1_A08_A06_r0_3-QUICO_ATM_OpenFF_MCL1-5-6-RND3287_0
Workunit	31563112
Created	15 Apr 2026, 7:07:15 UTC
Sent	15 Apr 2026, 7:07:32 UTC
Report deadline	20 Apr 2026, 7:07:32 UTC
Received	15 Apr 2026, 18:43:25 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	615648
Run time	1 hours 25 min 5 sec
CPU time	1 hours 20 min 42 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,153.09 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	490.83 MB
Peak swap size	12.56 GB
Peak disk usage	4.15 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
18:33:29 (524): wrapper (7.9.26016): starting
18:33:29 (524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
18:33:30 (524): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:33:30 (524): 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\1\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\1\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) : {3835187} normal block at 0x00000295B81DD5C0, 8 bytes long.
 Data: <        > 00 00 1A B8 95 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x00000295B81CD8F0, 1080 bytes long.
 Data: <\               > 5C AC 00 00 CD CD CD CD 18 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000295B81D12C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:27:10 (22872): wrapper (7.9.26016): starting
20:27:10 (22872): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
20:42:29 (8536): wrapper (7.9.26016): starting
20:42:29 (8536): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1533} normal block at 0x00000217410A5F20, 8 bytes long.
 Data: <  SA    > 00 00 53 41 17 02 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000217410A6B30, 1080 bytes long.
 Data: < _              > 80 5F 00 00 CD CD CD CD B4 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>