Task 38630183
| Name | p38_2_A04_A29_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-3-6-RND0364_0 |
| Workunit | 31579518 |
| Created | 25 Apr 2026, 11:07:19 UTC |
| Sent | 25 Apr 2026, 11:07:27 UTC |
| Report deadline | 30 Apr 2026, 11:07:27 UTC |
| Received | 25 Apr 2026, 14:24:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 1 (0x00000001) Unknown error code |
| Computer ID | 638049 |
| Run time | 56 sec |
| CPU time | |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 35,917.59 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 627.72 MB |
| Peak swap size | 5.36 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
Incorrect function.
(0x1) - exit code 1 (0x1)</message>
<stderr_txt>
19:11:44 (30956): wrapper (7.9.26016): starting
19:11:44 (30956): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
19:11:45 (30956): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:11:45 (30956): 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\1\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\1\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) : {3835197} normal block at 0x000001900B83E010, 8 bytes long.
Data: < > 00 00 C2 0B 90 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001900B82D870, 1080 bytes long.
Data: < > CC 14 00 00 CD CD CD CD A0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001900B830DA0, 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>
]]>
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