Task 38582773

Name	JNK1_A20_A12_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1714_4
Workunit	31545178
Created	13 Dec 2025, 11:37:24 UTC
Sent	13 Dec 2025, 11:37:34 UTC
Report deadline	18 Dec 2025, 11:37:34 UTC
Received	13 Dec 2025, 19:05:06 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	197 (0x000000C5) EXIT_TIME_LIMIT_EXCEEDED
Computer ID	549134
Run time	6 hours 18 min 23 sec
CPU time	6 hours 17 min 45 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	53,152.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	687.91 MB
Peak swap size	7.02 GB
Peak disk usage	3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
exceeded elapsed time limit 22702.00 (100000000000.00G/4404897.66G)</message>
<stderr_txt>
05:42:38 (40752): wrapper (7.9.26016): starting
05:42:38 (40752): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A12_0.pdb
QB_A20_A12_0.xml
QB_A20_A12_equil.pdb
QB_A20_A12.inpcrd
QB_A20_A12_input.yaml
QB_A20_A12_mdlambda.pdb
QB_A20_A12_min.pdb
QB_A20_A12_npt.pdb
QB_A20_A12_out_merged_nowater.pdb
QB_A20_A12.pdb
QB_A20_A12.prmtop
QB_A20_A12_sys.xml
QB_A20_A12_therm.pdb
run.bat
run.sh
05:42:40 (40752): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:42:40 (40752): 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) : {3835221} normal block at 0x000001D770377AB0, 8 bytes long.
 Data: <  1p    > 00 00 31 70 D7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000001D771EFD6F0, 1080 bytes long.
 Data: <Xs              > 58 73 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D770380D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:48:41 (2020): wrapper (7.9.26016): starting
06:48:41 (2020): 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) : {1570} normal block at 0x000001E7AC6B41F0, 8 bytes long.
 Data: <        > 00 00 10 AE E7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001E7AC6B6270, 1080 bytes long.
 Data: <H       D       > 48 92 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>