Task 38584033

Name	JNK1_A25_A38_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND4847_1
Workunit	31547803
Created	15 Dec 2025, 22:31:16 UTC
Sent	15 Dec 2025, 22:31:21 UTC
Report deadline	20 Dec 2025, 22:31:21 UTC
Received	17 Dec 2025, 16:41:57 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	512671
Run time	1 days 16 hours 21 min 6 sec
CPU time	17 hours 52 min 29 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	13,454.83 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	713.61 MB
Peak swap size	9.83 GB
Peak disk usage	3.38 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
17:33:33 (27796): wrapper (7.9.26016): starting
17:33:33 (27796): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A38_0.pdb
QB_A25_A38_0.xml
QB_A25_A38_equil.pdb
QB_A25_A38.inpcrd
QB_A25_A38_input.yaml
QB_A25_A38_mdlambda.pdb
QB_A25_A38_min.pdb
QB_A25_A38_npt.pdb
QB_A25_A38.pdb
QB_A25_A38.prmtop
QB_A25_A38_sys.xml
QB_A25_A38_therm.pdb
run.bat
run.sh
17:33:35 (27796): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:33:35 (27796): 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\22\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\22\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) : {3835170} normal block at 0x000001F6C6F4DB20, 8 bytes long.
 Data: <  A     > 00 00 41 C7 F6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001F6C8CB4830, 1080 bytes long.
 Data: < z              > 90 7A 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001F6C6F41A20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:16:06 (14744): wrapper (7.9.26016): starting
21:16:06 (14744): 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\22\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x000001CF741C67E0, 8 bytes long.
 Data: <  it    > 00 00 69 74 CF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001CF741C71C0, 1080 bytes long.
 Data: < y              > C0 79 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
21:05:39 (41492): wrapper (7.9.26016): starting
21:05:39 (41492): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x000001CC395C6B90, 8 bytes long.
 Data: <   9    > 00 00 B5 39 CC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001CC395C7110, 1080 bytes long.
 Data: <Tj              > 54 6A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
21:05:41 (26600): wrapper (7.9.26016): starting
21:05:41 (26600): 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\22\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x00000277FF4570F0, 8 bytes long.
 Data: <    w   > 00 00 B9 FF 77 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000277FF457F30, 1080 bytes long.
 Data: <                > A8 AB 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
23:14:35 (42404): wrapper (7.9.26016): starting
23:14:35 (42404): 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\22\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000013E53146B00, 8 bytes long.
 Data: <  RS>   > 00 00 52 53 3E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000013E531471C0, 1080 bytes long.
 Data: <                > 88 20 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>