Task 38623816

Name	CDK2_A14_A11_r0_5-QUICO_ATM_OpenFF_CDK2-4-6-RND2121_0
Workunit	31574365
Created	22 Apr 2026, 0:10:11 UTC
Sent	22 Apr 2026, 0:10:15 UTC
Report deadline	27 Apr 2026, 0:10:15 UTC
Received	24 Apr 2026, 17:43:28 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	1 (0x00000001) Unknown error code
Computer ID	645990
Run time	3 min 54 sec
CPU time
Validate state	Invalid
Credit	0.00
Device peak FLOPS	9,075.01 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	10.62 MB
Peak swap size	6.22 MB
Peak disk usage	4.51 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<message>
Incorrect function.
 (0x1) - exit code 1 (0x1)</message>
<stderr_txt>
20:42:09 (28888): wrapper (7.9.26016): starting
20:42:09 (28888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
20:42:11 (28888): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:42:12 (28888): 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\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 'C:\ProgramData\BOINC\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) : {3835163} normal block at 0x000002187AF76040, 8 bytes long.
 Data: <   z    > 00 00 F2 7A 18 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000002187CB26270, 1080 bytes long.
 Data: <        t       > B8 7F 00 00 CD CD CD CD 74 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002187AF7F8E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:13:56 (5496): wrapper (7.9.26016): starting
11:13:56 (5496): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x0000026C96EB5C80, 8 bytes long.
 Data: <    l   > 00 00 92 98 6C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000026C98ACEB40, 1080 bytes long.
 Data: < o      4       > A0 6F 00 00 CD CD CD CD 34 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000026C96EC29B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:51:42 (12608): wrapper (7.9.26016): starting
10:51:42 (12608): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849846} normal block at 0x0000021D2DC15900, 8 bytes long.
 Data: <   /    > 00 00 83 2F 1D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848631} normal block at 0x0000021D2F728A80, 1080 bytes long.
 Data: < H      X       > 98 48 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000021D2DC1F920, 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>
]]>