Task 38584262

Name	JNK1_A25_A31_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND0612_3
Workunit	31545211
Created	16 Dec 2025, 21:05:36 UTC
Sent	16 Dec 2025, 21:05:39 UTC
Report deadline	21 Dec 2025, 21:05:39 UTC
Received	17 Dec 2025, 17:31:04 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	629300
Run time	1 hours 57 min 7 sec
CPU time	1 hours 53 min 5 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	29,152.34 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	758.60 MB
Peak swap size	12.98 GB
Peak disk usage	3.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
11:07:06 (22428): wrapper (7.9.26016): starting
11:07:06 (22428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A31_0.pdb
QB_A25_A31_0.xml
QB_A25_A31_equil.pdb
QB_A25_A31.inpcrd
QB_A25_A31_input.yaml
QB_A25_A31_mdlambda.pdb
QB_A25_A31_min.pdb
QB_A25_A31_npt.pdb
QB_A25_A31_out_merged_nowater.pdb
QB_A25_A31.pdb
QB_A25_A31.prmtop
QB_A25_A31_sys.xml
QB_A25_A31_therm.pdb
run.bat
run.sh
11:07:07 (22428): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:07:07 (22428): 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\6\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\6\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) : {3835420} normal block at 0x0000019971F7D3F0, 8 bytes long.
 Data: <   q    > 00 00 F5 71 99 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000019971F6F430, 1080 bytes long.
 Data: <                > E8 91 00 00 CD CD CD CD DC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000019971F70720, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:59:51 (28156): wrapper (7.9.26016): starting
12:59:51 (28156): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850103} normal block at 0x0000027C6115FCD0, 8 bytes long.
 Data: <  ga|   > 00 00 67 61 7C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848647} normal block at 0x0000027C63004AC0, 1080 bytes long.
 Data: <X               > 58 87 00 00 CD CD CD CD A8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000027C61152C60, 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>
]]>