Task 38606631

Name	hif2a_A20_A33_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND7179_0
Workunit	31560403
Created	14 Apr 2026, 8:12:03 UTC
Sent	14 Apr 2026, 8:12:08 UTC
Report deadline	19 Apr 2026, 8:12:08 UTC
Received	18 Apr 2026, 13:18:18 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	-226 (0xFFFFFF1E) ERR_TOO_MANY_EXITS
Computer ID	628831
Run time	7 hours 46 min 58 sec
CPU time	7 hours 11 min 37 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	7,124.02 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	447.75 MB
Peak swap size	12.44 GB
Peak disk usage	4.29 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
too many exit(0)s</message>
<stderr_txt>
23:43:55 (317836): wrapper (7.9.26016): starting
23:43:55 (317836): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A33_0.pdb
QB_A20_A33_0.xml
QB_A20_A33.inpcrd
QB_A20_A33_input.yaml
QB_A20_A33.pdb
QB_A20_A33.prmtop
QB_A20_A33_sys.xml
run.bat
run.sh
23:44:00 (317836): Library/usr/bin/tar.exe exited; CPU time 0.093750
23:44:00 (317836): 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) : {3847157} normal block at 0x000002AA0E8BA4D0, 8 bytes long.
 Data: <        > 00 00 08 12 AA 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3845839} normal block at 0x000002AA0E89D8A0, 1080 bytes long.
 Data: <        t       > F8 20 05 00 CD CD CD CD 74 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002AA0E8A17D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:37:20 (354176): wrapper (7.9.26016): starting
16:37:20 (354176): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849967} normal block at 0x000002A40D7AAF60, 8 bytes long.
 Data: <  #     > 00 00 23 0F A4 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000002A410E11CC0, 1080 bytes long.
 Data: <Pz              > 50 7A 05 00 CD CD CD CD E0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002A40D7919D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:18:00 (260368): wrapper (7.9.26016): starting
20:18:00 (260368): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849966} normal block at 0x0000027EE5E5AF20, 8 bytes long.
 Data: <  0 ~   > 00 00 30 E6 7E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848648} normal block at 0x0000027EE5E3D8F0, 1080 bytes long.
 Data: <                > E8 8D 05 00 CD CD CD CD C0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000027EE5E41AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>