Task 38580493

Name JNK1_A34_A12_r4_1-QUICO_ATM_GAFF2_LOMAP_JNK1_2-0-5-RND0597_1
Workunit 31545255
Created 11 Dec 2025, 15:34:32 UTC
Sent 11 Dec 2025, 15:34:38 UTC
Report deadline 16 Dec 2025, 15:34:38 UTC
Received 12 Dec 2025, 8:24:22 UTC
Server state Over
Outcome Computation error
Client state Aborted by user
Exit status 203 (0x000000CB) EXIT_ABORTED_VIA_GUI
Computer ID 648003
Run time 16 hours 37 min 58 sec
CPU time 15 hours 24 min 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 17,039.33 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.46 MB
Peak swap size 12.98 GB
Peak disk usage 3.14 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
aborted by user</message>
<stderr_txt>
16:39:16 (11372): wrapper (7.9.26016): starting
16:39:16 (11372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_equil.pdb
QB_A34_A12.inpcrd
QB_A34_A12_input.yaml
QB_A34_A12_mdlambda.pdb
QB_A34_A12_min.pdb
QB_A34_A12_npt.pdb
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
QB_A34_A12_therm.pdb
run.bat
run.sh
16:39:19 (11372): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:39:19 (11372): 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 'D:\Boinc\slots\2\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 'D:\Boinc\slots\2\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) : {3835171} normal block at 0x00000167A6F6DAF0, 8 bytes long.
 Data: <  7 g   > 00 00 37 A7 67 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000167A704EA90, 1080 bytes long.
 Data: < =              > A8 3D 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000167A6F60D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:51:01 (15344): wrapper (7.9.26016): starting
22:51:01 (15344): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r&#130;pertoire ou un fichier D:\Boinc\slots\2\tmp existe d&#130;j&#133;.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1518} normal block at 0x0000022518B877D0, 8 bytes long.
 Data: <    %   > 00 00 B2 18 25 02 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000022518B87D00, 1080 bytes long.
 Data: <                > 0C 1F 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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