Task 38581925
| Name | JNK1_A14_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND6304_1 |
| Workunit | 31545146 |
| Created | 12 Dec 2025, 17:26:09 UTC |
| Sent | 12 Dec 2025, 17:26:15 UTC |
| Report deadline | 17 Dec 2025, 17:26:15 UTC |
| Received | 13 Dec 2025, 1:39:52 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Aborted by user |
| Exit status | 203 (0x000000CB) EXIT_ABORTED_VIA_GUI |
| Computer ID | 594998 |
| Run time | 8 hours 10 min 37 sec |
| CPU time | 8 hours 4 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,038.44 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 772.55 MB |
| Peak swap size | 13.09 GB |
| Peak disk usage | 3.06 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
11:26:55 (51848): wrapper (7.9.26016): starting
11:26:55 (51848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
11:26:57 (51848): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:26:57 (51848): 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 'M:\00_boinc\31416\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 'M:\00_boinc\31416\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) : {3835545} normal block at 0x000001A0D708C730, 8 bytes long.
Data: < > 00 00 BE D8 A0 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834002} normal block at 0x000001A0D716D730, 1080 bytes long.
Data: < > F4 9B 02 00 CD CD CD CD C0 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {333} normal block at 0x000001A0D70846F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:36:45 (155992): wrapper (7.9.26016): starting
19:36:45 (155992): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file M:\00_boinc\31416\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1869} normal block at 0x00000288C054B7A0, 8 bytes long.
Data: < > 00 00 01 C2 88 02 00 00
..\lib\diagnostics_win.cpp(417) : {326} normal block at 0x00000288C054BFA0, 1080 bytes long.
Data: < > F8 F4 01 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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