Task 38610453

Name	MCL1_A08_A40_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND3611_1
Workunit	31557300
Created	15 Apr 2026, 10:01:43 UTC
Sent	15 Apr 2026, 10:01:46 UTC
Report deadline	20 Apr 2026, 10:01:46 UTC
Received	15 Apr 2026, 14:18:11 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	648995
Run time	2 hours 16 min 31 sec
CPU time	2 hours 16 min 31 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	480.23 MB
Peak swap size	9.68 GB
Peak disk usage	4.32 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Incorrect function.
 (0x1) - exit code 1 (0x1)</message>
<stderr_txt>
06:17:17 (149832): wrapper (7.9.26016): starting
06:17:17 (149832): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A40_0.pdb
QB_A08_A40_0.xml
QB_A08_A40.inpcrd
QB_A08_A40_input.yaml
QB_A08_A40.pdb
QB_A08_A40.prmtop
QB_A08_A40_sys.xml
run.bat
run.sh
06:17:18 (149832): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:17:18 (149832): 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\15\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\15\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 0x0000014FFBB6DAB0, 8 bytes long.
 Data: <    O   > 00 00 AE FB 4F 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x0000014FFBB5DD40, 1080 bytes long.
 Data: < H              > DC 48 02 00 CD CD CD CD DC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000014FFBB61C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:25:17 (154024): wrapper (7.9.26016): starting
09:25:17 (154024): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850254} normal block at 0x00000200E334DA70, 8 bytes long.
 Data: <        > 00 00 88 E3 00 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848651} normal block at 0x00000200E503EB60, 1080 bytes long.
 Data: <0o      <       > 30 6F 02 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000200E3341770, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:59:15 (158092): wrapper (7.9.26016): starting
09:59:15 (158092): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>