Task 38584261

Name	JNK1_A16_A10_r1_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND1279_2
Workunit	31545152
Created	16 Dec 2025, 20:47:25 UTC
Sent	16 Dec 2025, 20:47:39 UTC
Report deadline	21 Dec 2025, 20:47:39 UTC
Received	17 Dec 2025, 16:49:19 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	631657
Run time	19 hours 5 min 15 sec
CPU time	18 hours 14 min 54 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	22,070.88 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	741.24 MB
Peak swap size	11.44 GB
Peak disk usage	4.58 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
14:49:49 (48132): wrapper (7.9.26016): starting
14:49:49 (48132): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10_equil.pdb
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10_mdlambda.pdb
QB_A16_A10_min.pdb
QB_A16_A10_npt.pdb
QB_A16_A10_out_merged_nowater.pdb
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
QB_A16_A10_therm.pdb
run.bat
run.sh
14:50:05 (48132): Library/usr/bin/tar.exe exited; CPU time 0.125000
14:50:05 (48132): 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\0\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\0\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) : {3835195} normal block at 0x0000019FA680D410, 8 bytes long.
 Data: <  x     > 00 00 78 A6 9F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000019FA85E48B0, 1080 bytes long.
 Data: <h\              > 68 5C 00 00 CD CD CD CD B4 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000019FA6800F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:43:40 (10316): wrapper (7.9.26016): starting
03:43:40 (10316): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x00000267CD6CEB90, 8 bytes long.
 Data: <  ! g   > 00 00 21 CF 67 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x00000267CD6D6250, 1080 bytes long.
 Data: < %              > DC 25 00 00 CD CD CD CD C0 00 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000267CD6C1C00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:13:07 (53672): wrapper (7.9.26016): starting
09:13:07 (53672): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x0000026E9A6DE220, 8 bytes long.
 Data: <    n   > 00 00 D9 9A 6E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x0000026E9C3DE450, 1080 bytes long.
 Data: <                > 1C D2 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000026E9A6D20C0, 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>
]]>