Task 38584204

Name	JNK1_A25_A38_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8357_2
Workunit	31545217
Created	16 Dec 2025, 15:51:56 UTC
Sent	16 Dec 2025, 15:52:04 UTC
Report deadline	21 Dec 2025, 15:52:04 UTC
Received	17 Dec 2025, 16:36:40 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	640708
Run time	15 hours 40 min 44 sec
CPU time	14 hours 19 min 37 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	12,745.39 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	722.19 MB
Peak swap size	12.89 GB
Peak disk usage	3.12 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
17:00:16 (8368): wrapper (7.9.26016): starting
17:00:16 (8368): 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_out_merged_nowater.pdb
QB_A25_A38.pdb
QB_A25_A38.prmtop
QB_A25_A38_sys.xml
QB_A25_A38_therm.pdb
run.bat
run.sh
17:00:18 (8368): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:00:18 (8368): 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\2\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\2\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) : {3835200} normal block at 0x000001C1851CEE10, 8 bytes long.
 Data: <        > 00 00 17 85 C1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001C186F666D0, 1080 bytes long.
 Data: <t               > 74 1C 00 00 CD CD CD CD A4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001C1851C2010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:32:46 (21788): wrapper (7.9.26016): starting
08:32:46 (21788): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1547} normal block at 0x0000028A83BF5E90, 8 bytes long.
 Data: <  )     > 00 00 29 84 8A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000028A83BF6640, 1080 bytes long.
 Data: <(U              > 28 55 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
15:48:14 (11984): wrapper (7.9.26016): starting
15:48:14 (11984): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1547} normal block at 0x000002B033C07700, 8 bytes long.
 Data: <   3    > 00 00 B9 33 B0 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002B033C084C0, 1080 bytes long.
 Data: <,V              > 2C 56 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>