Task 38583471
| Name | JNK1_A24_A14_r3_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND2962_1 |
| Workunit | 31545204 |
| Created | 14 Dec 2025, 6:14:29 UTC |
| Sent | 14 Dec 2025, 6:14:31 UTC |
| Report deadline | 19 Dec 2025, 6:14:31 UTC |
| Received | 16 Dec 2025, 16:51:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Aborted by user |
| Exit status | 203 (0x000000CB) EXIT_ABORTED_VIA_GUI |
| Computer ID | 621414 |
| Run time | 13 hours 9 min 10 sec |
| CPU time | 5 hours 39 min 57 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 671.32 MB |
| Peak swap size | 2.94 GB |
| Peak disk usage | 3.10 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
02:48:53 (20312): wrapper (7.9.26016): starting
02:48:53 (20312): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14_equil.pdb
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14_mdlambda.pdb
QB_A24_A14_min.pdb
QB_A24_A14_npt.pdb
QB_A24_A14_out_merged_nowater.pdb
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
QB_A24_A14_therm.pdb
run.bat
run.sh
02:48:56 (20312): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:48:56 (20312): 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) : {3835098} normal block at 0x0000026672837260, 8 bytes long.
Data: < zrf > 00 00 7A 72 66 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x00000266744554B0, 1080 bytes long.
Data: < > B0 15 00 00 CD CD CD CD E8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002667283D2A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
16:53:07 (9036): wrapper (7.9.26016): starting
16:53:07 (9036): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\6\tmp.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1450} normal block at 0x000001FA79452B00, 8 bytes long.
Data: < z > 00 00 D5 7A FA 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001FA79453490, 1080 bytes long.
Data: < L > 8C 12 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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