Task 38641966

Name	shp2_A16_A13_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND7298_2
Workunit	31583856
Created	3 May 2026, 15:06:04 UTC
Sent	3 May 2026, 15:06:08 UTC
Report deadline	8 May 2026, 15:06:08 UTC
Received	8 May 2026, 12:36:57 UTC
Server state	Over
Outcome	Computation error
Client state	Aborted by user
Exit status	203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID	473086
Run time	2 days 6 hours 59 min 26 sec
CPU time	2 days 6 hours 59 min 26 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	36,130.95 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	919.43 MB
Peak swap size	16.29 GB
Peak disk usage	3.72 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
20:23:14 (10072): wrapper (7.9.26016): starting
20:23:14 (10072): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
20:23:30 (10072): Library/usr/bin/tar.exe exited; CPU time 1.515625
20:23:30 (10072): 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) : {3835168} normal block at 0x0000024D9ADBDEE0, 8 bytes long.
 Data: <    M   > 00 00 D4 9A 4D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000024D9ADEC000, 1080 bytes long.
 Data: < >              > D8 3E 00 00 CD CD CD CD F8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000024D9ADB0FB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
18:17:35 (4560): wrapper (7.9.26016): starting
18:17:35 (4560): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1515} normal block at 0x000002B3C56F63D0, 8 bytes long.
 Data: <  l     > 00 00 6C C5 B3 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002B3C56F6EF0, 1080 bytes long.
 Data: <                > 18 15 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
02:23:46 (22236): wrapper (7.9.26016): starting
02:23:46 (22236): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1515} normal block at 0x0000019C02E86460, 8 bytes long.
 Data: <  /     > 00 00 2F 03 9C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000019C02E86EE0, 1080 bytes long.
 Data: <8               > 38 12 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
08:16:13 (10124): wrapper (7.9.26016): starting
08:16:13 (10124): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1515} normal block at 0x000002611E2C7A90, 8 bytes long.
 Data: <  x a   > 00 00 78 1E 61 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000002611E2C6AE0, 1080 bytes long.
 Data: <p               > 70 14 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
02:07:37 (12688): wrapper (7.9.26016): starting
02:07:37 (12688): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1515} normal block at 0x00000220448071D0, 8 bytes long.
 Data: <   D    > 00 00 D7 44 20 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022044808290, 1080 bytes long.
 Data: < $              > 08 24 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>