Task 38584246

Name	JNK1_A38_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND8877_7
Workunit	31545258
Created	16 Dec 2025, 19:19:23 UTC
Sent	16 Dec 2025, 19:19:29 UTC
Report deadline	21 Dec 2025, 19:19:29 UTC
Received	17 Dec 2025, 2:25:25 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	627914
Run time	4 hours 5 min 17 sec
CPU time	3 hours 59 min 45 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	84,059.60 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	730.86 MB
Peak swap size	13.17 GB
Peak disk usage	3.44 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
exceeded elapsed time limit 14716.53 (100000000000.00G/6795081.13G)</message>
<stderr_txt>
14:26:15 (74944): wrapper (7.9.26016): starting
14:26:15 (74944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835500} normal block at 0x00000221DE1BD320, 8 bytes long.
 Data: <    !   > 00 00 18 DE 21 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000221DFFF4AA0, 1080 bytes long.
 Data: <\               > 5C 16 01 00 CD CD CD CD B4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000221DE1B17A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:31:14 (74712): wrapper (7.9.26016): starting
14:31:14 (74712): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A37_0.pdb
QB_A38_A37_0.xml
QB_A38_A37_equil.pdb
QB_A38_A37.inpcrd
QB_A38_A37_input.yaml
QB_A38_A37_mdlambda.pdb
QB_A38_A37_min.pdb
QB_A38_A37_npt.pdb
QB_A38_A37_out_merged_nowater.pdb
QB_A38_A37.pdb
QB_A38_A37.prmtop
QB_A38_A37_sys.xml
QB_A38_A37_therm.pdb
run.bat
run.sh
14:31:16 (74712): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:31:16 (74712): 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) : {1843} normal block at 0x000001ABF1AF7200, 8 bytes long.
 Data: <        > 00 00 12 F2 AB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001ABF1AF7B10, 1080 bytes long.
 Data: < x              > DC 78 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
Object dump complete.
18:23:46 (81224): wrapper (7.9.26016): starting
18:23:46 (81224): 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) : {1844} normal block at 0x0000017A482C89B0, 8 bytes long.
 Data: <  %Hz   > 00 00 25 48 7A 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000017A482C92A0, 1080 bytes long.
 Data: <                > 0C 12 01 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>