Task 38614179

Name p38_A27_A22_r0_5-QUICO_ATM_OpenFF_p38-4-6-RND9689_0
Workunit 31566562
Created 17 Apr 2026, 10:02:48 UTC
Sent 17 Apr 2026, 10:02:55 UTC
Report deadline 22 Apr 2026, 10:02:55 UTC
Received 17 Apr 2026, 16:54:03 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 1 (0x00000001) Unknown error code
Computer ID 648995
Run time 1 hours 10 min 59 sec
CPU time 1 hours 10 min 59 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 48,744.50 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.67 MB
Peak swap size 10.02 GB
Peak disk usage 4.47 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Incorrect function.
 (0x1) - exit code 1 (0x1)</message>
<stderr_txt>
09:48:08 (359908): wrapper (7.9.26016): starting
09:48:08 (359908): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
09:48:09 (359908): Library/usr/bin/tar.exe exited; CPU time 0.062500
09:48:09 (359908): 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\19\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\19\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) : {3835571} normal block at 0x0000022AD12BE1F0, 8 bytes long.
 Data: <  ) *   > 00 00 29 D1 2A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000022AD2F8EB60, 1080 bytes long.
 Data: <DQ              > 44 51 05 00 CD CD CD CD C4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000022AD12B18B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
12:13:51 (363464): wrapper (7.9.26016): starting
12:13:51 (363464): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\19\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>


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