Task 38619219

Name BACE_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-5-6-RND6319_0
Workunit 31570605
Created 18 Apr 2026, 19:48:47 UTC
Sent 18 Apr 2026, 19:48:54 UTC
Report deadline 23 Apr 2026, 19:48:54 UTC
Received 21 Apr 2026, 8:52:14 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 1 (0x00000001) Unknown error code
Computer ID 628087
Run time 4 hours 45 min 24 sec
CPU time 3 hours 55 min 12 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 5,810.91 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.72 MB
Peak swap size 12.84 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<message>
 - exit code 1 (0x1)</message>
<stderr_txt>
09:31:30 (56408): wrapper (7.9.26016): starting
09:31:30 (56408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
09:31:32 (56408): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:31:32 (56408): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
  WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\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:\BOINCproject\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) : {3835596} normal block at 0x000001A23DA5F310, 8 bytes long.
 Data: <   =    > 00 00 F0 3D A2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834100} normal block at 0x000001A23DA4E850, 1080 bytes long.
 Data: <t               > 74 E5 00 00 CD CD CD CD 88 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001A23DA527E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:47:24 (34020): wrapper (7.9.26016): starting
08:47:37 (34020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
&#215;&#211;&#196;&#191;&#194;&#188;&#187;&#242;&#206;&#196;&#188;&#254; D:\BOINCproject\slots\2\tmp &#210;&#209;&#190;&#173;&#180;&#230;&#212;&#218;&#161;&#163;
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850271} normal block at 0x000002916F11FA40, 8 bytes long.
 Data: <  ro    > 00 00 72 6F 91 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848775} normal block at 0x000002916F1FDFD0, 1080 bytes long.
 Data: < F              > 1C 46 00 00 CD CD CD CD B8 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {321} normal block at 0x000002916F116B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:42:31 (24116): wrapper (7.9.26016): starting
13:42:31 (24116): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' &#178;&#187;&#202;&#199;&#196;&#218;&#178;&#191;&#187;&#242;&#205;&#226;&#178;&#191;&#195;&#252;&#193;&#238;&#163;&#172;&#210;&#178;&#178;&#187;&#202;&#199;&#191;&#201;&#212;&#203;&#208;&#208;&#181;&#196;&#179;&#204;&#208;&#242;
&#187;&#242;&#197;&#250;&#180;&#166;&#192;&#237;&#206;&#196;&#188;&#254;&#161;&#163;
&#215;&#211;&#196;&#191;&#194;&#188;&#187;&#242;&#206;&#196;&#188;&#254; D:\BOINCproject\slots\2\tmp &#210;&#209;&#190;&#173;&#180;&#230;&#212;&#218;&#161;&#163;
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.

</stderr_txt>
]]>


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