Task 38584175

Name	JNK1_A30_A37_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND6348_1
Workunit	31545244
Created	16 Dec 2025, 14:33:33 UTC
Sent	16 Dec 2025, 14:33:36 UTC
Report deadline	21 Dec 2025, 14:33:36 UTC
Received	17 Dec 2025, 17:05:23 UTC
Server state	Over
Outcome	Computation error
Client state	Cancelled by server
Exit status	202 (0x000000CA) EXIT_ABORTED_BY_PROJECT
Computer ID	595996
Run time	9 hours 0 min 9 sec
CPU time	8 hours 43 min 21 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	11,364.56 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	703.58 MB
Peak swap size	6.86 GB
Peak disk usage	3.06 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
15:34:43 (19120): wrapper (7.9.26016): starting
15:34:43 (19120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A37_0.pdb
QB_A30_A37_0.xml
QB_A30_A37_equil.pdb
QB_A30_A37.inpcrd
QB_A30_A37_input.yaml
QB_A30_A37_mdlambda.pdb
QB_A30_A37_min.pdb
QB_A30_A37_npt.pdb
QB_A30_A37.pdb
QB_A30_A37.prmtop
QB_A30_A37_sys.xml
QB_A30_A37_therm.pdb
run.bat
run.sh
15:34:45 (19120): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:34:45 (19120): 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 'D:\Programfiler\SETI_Data\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 'D:\Programfiler\SETI_Data\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) : {3835193} normal block at 0x00000291AC33ABE0, 8 bytes long.
 Data: <        > 00 00 85 AC 91 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833970} normal block at 0x00000291AED99ED0, 1080 bytes long.
 Data: < g              > 90 67 00 00 CD CD CD CD D4 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x00000291AC3326E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:47:46 (30924): wrapper (7.9.26016): starting
15:47:46 (30924): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\Programfiler\SETI_Data\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849876} normal block at 0x0000028D1CE7A8C0, 8 bytes long.
 Data: <  =     > 00 00 3D 1D 8D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848653} normal block at 0x0000028D1F879ED0, 1080 bytes long.
 Data: < 5      X       > B4 35 00 00 CD CD CD CD 58 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000028D1CE721E0, 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>
]]>