Task 38584304

Name	JNK1_A27_A37_r2_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND4376_3
Workunit	31545223
Created	17 Dec 2025, 8:44:25 UTC
Sent	17 Dec 2025, 8:44:27 UTC
Report deadline	22 Dec 2025, 8:44:27 UTC
Received	17 Dec 2025, 16:45:40 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	584054
Run time	7 hours 6 min 2 sec
CPU time	7 hours 0 min 46 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	5,534.63 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	715.41 MB
Peak swap size	9.74 GB
Peak disk usage	4.44 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
00:50:38 (10936): wrapper (7.9.26016): starting
00:50:38 (10936): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A37_0.pdb
QB_A27_A37_0.xml
QB_A27_A37_equil.pdb
QB_A27_A37.inpcrd
QB_A27_A37_input.yaml
QB_A27_A37_mdlambda.pdb
QB_A27_A37_min.pdb
QB_A27_A37_npt.pdb
QB_A27_A37_out_merged_nowater.pdb
QB_A27_A37.pdb
QB_A27_A37.prmtop
QB_A27_A37_sys.xml
QB_A27_A37_therm.pdb
run.bat
run.sh
00:50:51 (10936): Library/usr/bin/tar.exe exited; CPU time 0.140625
00:50:51 (10936): 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\1\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\1\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) : {3835178} normal block at 0x000002AB21C46DF0, 8 bytes long.
 Data: <   !    > 00 00 BB 21 AB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002AB23A28940, 1080 bytes long.
 Data: <L_              > 4C 5F 00 00 CD CD CD CD E8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002AB21C508A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
05:50:15 (22596): wrapper (7.9.26016): starting
05:50:15 (22596): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849861} normal block at 0x000001B2FEC77200, 8 bytes long.
 Data: <        > 00 00 0F FF B2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848639} normal block at 0x000001B2FF2F1F50, 1080 bytes long.
 Data: <ph              > 70 68 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001B2FEC808A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>