Task 38634368

Name	cdk8_A05_A26_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND4472_0
Workunit	31582944
Created	28 Apr 2026, 0:28:17 UTC
Sent	28 Apr 2026, 0:28:25 UTC
Report deadline	3 May 2026, 0:28:25 UTC
Received	9 May 2026, 14:33:21 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	641194
Run time	1 hours 27 min 41 sec
CPU time	1 hours 27 min 41 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,156.37 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	876.56 MB
Peak swap size	10.20 GB
Peak disk usage	3.20 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
19:29:16 (8408): wrapper (7.9.26016): starting
19:29:16 (8408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A26_0.pdb
QB_A05_A26_0.xml
QB_A05_A26.inpcrd
QB_A05_A26_input.yaml
QB_A05_A26.pdb
QB_A05_A26.prmtop
QB_A05_A26_sys.xml
run.bat
run.sh
19:29:17 (8408): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:29:17 (8408): 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\7\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\7\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) : {3835150} normal block at 0x000002307FB3EB40, 8 bytes long.
 Data: <    0   > 00 00 00 00 30 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000002307FB2D570, 1080 bytes long.
 Data: <<Y              > 3C 59 00 00 CD CD CD CD E4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002307FB32420, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:08:52 (22460): wrapper (7.9.26016): starting
21:08:52 (22460): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x000001FBEF5A5ED0, 8 bytes long.
 Data: <        > 00 00 A6 EF FB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001FBEF5A42B0, 1080 bytes long.
 Data: <                > A4 8A 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
21:11:12 (33416): wrapper (7.9.26016): starting
21:11:12 (33416): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x000001A76ACA55B0, 8 bytes long.
 Data: <  rl    > 00 00 72 6C A7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001A76ACA4340, 1080 bytes long.
 Data: < M              > E4 4D 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.
21:13:58 (6352): wrapper (7.9.26016): starting
21:13:58 (6352): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x000001B4B1515B80, 8 bytes long.
 Data: <        > 00 00 92 B1 B4 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001B4B1513E20, 1080 bytes long.
 Data: <d               > 64 81 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
21:16:08 (36732): wrapper (7.9.26016): starting
21:16:08 (36732): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x000002BAAFCC6F10, 8 bytes long.
 Data: <  +     > 00 00 2B B0 BA 02 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002BAAFCC6000, 1080 bytes long.
 Data: <                > B4 14 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
21:18:03 (2384): wrapper (7.9.26016): starting
21:18:03 (2384): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x000001F295516FF0, 8 bytes long.
 Data: <        > 00 00 9C 95 F2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001F2955152D0, 1080 bytes long.
 Data: <                > E4 90 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.
21:23:05 (23260): wrapper (7.9.26016): starting
21:23:05 (23260): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x00000148899D6610, 8 bytes long.
 Data: <    H   > 00 00 97 89 48 01 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x00000148899D5200, 1080 bytes long.
 Data: < t              > 8C 74 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
Object dump complete.
21:28:01 (13728): wrapper (7.9.26016): starting
21:28:01 (13728): 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\7\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1502} normal block at 0x000002C3FB4D5790, 8 bytes long.
 Data: <        > 00 00 A7 FB C3 02 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000002C3FB4D4340, 1080 bytes long.
 Data: < ;              > 14 3B 00 00 CD CD CD CD 90 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>