Task 38599376

Name	BACE_A04_A06_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND1151_0
Workunit	31554305
Created	8 Apr 2026, 17:21:18 UTC
Sent	8 Apr 2026, 17:21:22 UTC
Report deadline	13 Apr 2026, 17:21:22 UTC
Received	9 Apr 2026, 13:15:35 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	642752
Run time	2 min 6 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	940.23 MB
Peak swap size	8.28 GB
Peak disk usage	3.91 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Incorrect function.
 (0x1) - exit code 1 (0x1)</message>
<stderr_txt>
12:40:39 (71968): wrapper (7.9.26016): starting
12:40:39 (71968): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
12:40:41 (71968): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:40:41 (71968): 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\3\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\3\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 0x000001B23262F160, 8 bytes long.
 Data: <   2    > 00 00 9F 32 B2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001B2341EE410, 1080 bytes long.
 Data: <0               > 30 B9 00 00 CD CD CD CD 20 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B232626B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:19:57 (34272): wrapper (7.9.26016): starting
13:19:57 (34272): 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\3\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 0x0000023870FAE120, 8 bytes long.
 Data: <  `q8   > 00 00 60 71 38 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000023872C6EB10, 1080 bytes long.
 Data: <x               > 78 8E 00 00 CD CD CD CD A4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000023870FA0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:49:25 (36096): wrapper (7.9.26016): starting
13:49:25 (36096): 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\3\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 0x0000024DFEA4DC50, 8 bytes long.
 Data: <    M   > 00 00 EF FE 4D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x0000024DFEA3DAA0, 1080 bytes long.
 Data: <h               > 68 20 01 00 CD CD CD CD C0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000024DFEA414D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:29:50 (43940): wrapper (7.9.26016): starting
14:29:50 (43940): 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\3\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 0x000002183D0AE5F0, 8 bytes long.
 Data: <  ]=    > 00 00 5D 3D 18 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x000002183EFCABE0, 1080 bytes long.
 Data: <83              > 38 33 01 00 CD CD CD CD E0 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002183D0A3220, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
17:00:03 (61740): wrapper (7.9.26016): starting
17:00:03 (61740): 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\3\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 0x00000219035EDCA0, 8 bytes long.
 Data: <        > 00 00 F6 04 19 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848643} normal block at 0x00000219035DDAA0, 1080 bytes long.
 Data: <                > 94 BA 00 00 CD CD CD CD A8 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000219035E14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:19:23 (70536): wrapper (7.9.26016): starting
18:19:23 (70536): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>