Task 38665603

Name	test_682-GPUGRID_TEST_ATM_100SAMPLES_20261025-0-1-RND5901_0
Workunit	31608687
Created	25 Oct 2026, 1:16:52 UTC
Sent	25 Oct 2026, 1:35:33 UTC
Report deadline	30 Oct 2026, 1:35:33 UTC
Received	25 Oct 2026, 16:50:10 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	652159
Run time	6 hours 24 min 28 sec
CPU time	6 hours 4 min 3 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	53,456.43 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	701.59 MB
Peak swap size	7.01 GB
Peak disk usage	3.36 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
13:16:06 (17804): wrapper (7.9.26016): starting
13:16:06 (17804): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
13:16:11 (17804): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:16:11 (17804): 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\13\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\13\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) : {3835658} normal block at 0x0000024DCDEDDA40, 8 bytes long.
 Data: <    M   > 00 00 1F CE 4D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3834069} normal block at 0x0000024DCFA83260, 1080 bytes long.
 Data: <Tl      \       > 54 6C 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024DCDEE1590, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:38:28 (23132): wrapper (7.9.26016): starting
19:38:28 (23132): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1892} normal block at 0x00000262FA356090, 8 bytes long.
 Data: <  x b   > 00 00 78 FA 62 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000262FA356FC0, 1080 bytes long.
 Data: <        P       > D4 01 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
19:43:08 (27076): wrapper (7.9.26016): starting
19:43:08 (27076): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1893} normal block at 0x00000163AC1F5D40, 8 bytes long.
 Data: <    c   > 00 00 17 AC 63 01 00 00 
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000163AC1F7080, 1080 bytes long.
 Data: < T      T       > 88 54 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>