Task 38580689

Name	JNK1_A20_A01_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1050_2
Workunit	31545167
Created	11 Dec 2025, 16:31:36 UTC
Sent	11 Dec 2025, 16:31:38 UTC
Report deadline	16 Dec 2025, 16:31:38 UTC
Received	15 Dec 2025, 18:29:15 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	622645
Run time	1 days 2 hours 51 min 16 sec
CPU time	18 hours 47 min 33 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	23,052.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	732.84 MB
Peak swap size	7.00 GB
Peak disk usage	3.23 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
05:09:17 (26792): wrapper (7.9.26016): starting
05:09:17 (26792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A01_0.pdb
QB_A20_A01_0.xml
QB_A20_A01_equil.pdb
QB_A20_A01.inpcrd
QB_A20_A01_input.yaml
QB_A20_A01_mdlambda.pdb
QB_A20_A01_min.pdb
QB_A20_A01_npt.pdb
QB_A20_A01_out_merged_nowater.pdb
QB_A20_A01.pdb
QB_A20_A01.prmtop
QB_A20_A01_sys.xml
QB_A20_A01_therm.pdb
run.bat
run.sh
05:09:19 (26792): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:09:19 (26792): 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\18\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\18\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) : {3835170} normal block at 0x000001FC2730D3F0, 8 bytes long.
 Data: <   (    > 00 00 F0 28 FC 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x000001FC272FD5D0, 1080 bytes long.
 Data: <                > 9C 9B 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001FC27301000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:27:14 (33796): wrapper (7.9.26016): starting
19:27:14 (33796): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\18\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1533} normal block at 0x000001E1C0A0E6F0, 8 bytes long.
 Data: <        > 00 00 03 C1 E1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001E1C0A0F9E0, 1080 bytes long.
 Data: < !              > F0 21 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>