Task 38584002

Name	JNK1_A21_A33_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-1-5-RND7351_2
Workunit	31547607
Created	15 Dec 2025, 6:28:37 UTC
Sent	15 Dec 2025, 6:28:39 UTC
Report deadline	20 Dec 2025, 6:28:39 UTC
Received	15 Dec 2025, 13:02:19 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 16 min 10 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	689.33 MB
Peak swap size	6.98 GB
Peak disk usage	3.10 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>
00:43:02 (15156): wrapper (7.9.26016): starting
00:43:02 (15156): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A33_0.pdb
QB_A21_A33_0.xml
QB_A21_A33_equil.pdb
QB_A21_A33.inpcrd
QB_A21_A33_input.yaml
QB_A21_A33_mdlambda.pdb
QB_A21_A33_min.pdb
QB_A21_A33_npt.pdb
QB_A21_A33_out_merged_nowater.pdb
QB_A21_A33.pdb
QB_A21_A33.prmtop
QB_A21_A33_sys.xml
QB_A21_A33_therm.pdb
run.bat
run.sh
00:43:04 (15156): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:43:04 (15156): 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) : {3835221} normal block at 0x0000020A7EBF8060, 8 bytes long.
 Data: <   ~    > 00 00 BD 7E 0A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x0000020A7F44CE40, 1080 bytes long.
 Data: < m      x       > F4 6D 00 00 CD CD CD CD 78 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000020A7EC01C30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
02:56:25 (2700): wrapper (7.9.26016): starting
02:56:26 (2700): 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) : {1570} normal block at 0x0000015BA5903A60, 8 bytes long.
 Data: <    [   > 00 00 89 A5 5B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000015BA5905300, 1080 bytes long.
 Data: < s      D       > F4 73 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>