Task 38580674
| Name | JNK1_A20_A01_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND3429_1 |
| Workunit | 31545169 |
| Created | 11 Dec 2025, 16:27:40 UTC |
| Sent | 11 Dec 2025, 16:27:48 UTC |
| Report deadline | 16 Dec 2025, 16:27:48 UTC |
| Received | 17 Dec 2025, 16:43:57 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Cancelled by server |
| Exit status | 202 (0x000000CA) EXIT_ABORTED_BY_PROJECT |
| Computer ID | 629115 |
| Run time | 1 days 7 hours 54 min 58 sec |
| CPU time | 13 hours 16 min 37 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 12,744.47 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 731.30 MB |
| Peak swap size | 2.39 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by project - no longer usable</message>
<stderr_txt>
23:25:49 (22360): wrapper (7.9.26016): starting
23:25:49 (22360): 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
23:25:51 (22360): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:25:51 (22360): 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\4\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\4\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.
21:12:34 (6140): wrapper (7.9.26016): starting
21:12:34 (6140): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\4\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
07:03:36 (6140): C:/Windows/system32/cmd.exe exited; CPU time 15062.843750
07:03:36 (6140): app exit status: 0x40010004
07:03:36 (6140): called boinc_finish(195)
22:01:36 (17896): wrapper (7.9.26016): starting
22:01:36 (17896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\4\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
20:43:01 (14272): wrapper (7.9.26016): starting
20:43:01 (14272): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ C:\ProgramData\BOINC\slots\4\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1701} normal block at 0x000001DA64CC6590, 8 bytes long.
Data: < [f > 00 00 5B 66 DA 01 00 00
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001DA64CC7100, 1080 bytes long.
Data: < > A8 0E 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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