Task 38639158

Name BACE_A29_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5287_0
Workunit 31586789
Created 30 Apr 2026, 15:18:04 UTC
Sent 30 Apr 2026, 15:18:09 UTC
Report deadline 5 May 2026, 15:18:09 UTC
Received 10 May 2026, 23:36:30 UTC
Server state Over
Outcome Computation error
Client state Upload failed
Exit status -187 (0xFFFFFF45) ERR_RESULT_UPLOAD
Computer ID 629186
Run time 3 hours 16 min 16 sec
CPU time 2 hours 48 min 23 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 31,246.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 680.00 MB
Peak swap size 6.84 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:01:33 (34704): wrapper (7.9.26016): starting
10:01:33 (34704): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A09_0.pdb
QB_A29_A09_0.xml
QB_A29_A09.inpcrd
QB_A29_A09_input.yaml
QB_A29_A09.pdb
QB_A29_A09.prmtop
QB_A29_A09_sys.xml
run.bat
run.sh
10:01:34 (34704): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:01:34 (34704): 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\32\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\32\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.
tar: run.log: file changed as we read it
13:17:05 (34704): C:/Windows/system32/cmd.exe exited; CPU time 10103.468750
13:17:05 (34704): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 210983933 bytes.
Dumping objects ->
{3835575} normal block at 0x0000019859E54F00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835564} normal block at 0x0000019859E54DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835553} normal block at 0x0000019859E54D40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835542} normal block at 0x0000019859E54CD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835531} normal block at 0x0000019859E54BF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835500} normal block at 0x000001985BCC4BA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835489} normal block at 0x000001985BCDEC00, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835486} normal block at 0x0000019859E4D9F0, 8 bytes long.
 Data: <  EZ    > 00 00 45 5A 98 01 00 00 
{3834698} normal block at 0x000001985BCDE940, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000019859E4D4F0, 8 bytes long.
 Data: <P&#215;&#227;Y    > 50 D7 E3 59 98 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000019859E412C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000019859E41F00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000019859E56030, 16 bytes long.
 Data: <&#216;g&#229;Y            > D8 67 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000019859E563A0, 16 bytes long.
 Data: <&#176;g&#229;Y            > B0 67 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000019859E50D80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000019859E55630, 16 bytes long.
 Data: < g&#229;Y            > 88 67 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019859E55EA0, 16 bytes long.
 Data: <`g&#229;Y            > 60 67 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000019859E56440, 16 bytes long.
 Data: <8g&#229;Y            > 38 67 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019859E55E50, 16 bytes long.
 Data: < g&#229;Y            > 10 67 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019859E54B10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000019859E555E0, 16 bytes long.
 Data: < 	&#229;Y            > 08 09 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019859E50D20, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000019859E55E00, 16 bytes long.
 Data: <&#224; &#229;Y            > E0 08 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019859E55540, 16 bytes long.
 Data: <&#184; &#229;Y            > B8 08 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000019859E55590, 16 bytes long.
 Data: <  &#229;Y            > 90 08 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019859E56210, 16 bytes long.
 Data: <h &#229;Y            > 68 08 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000019859E55B80, 16 bytes long.
 Data: <@ &#229;Y            > 40 08 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000019859E559A0, 16 bytes long.
 Data: <  &#229;Y            > 18 08 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019859E51860, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{275} normal block at 0x0000019859E55B30, 16 bytes long.
 Data: <&#240; &#229;Y            > F0 07 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019859E507F0, 320 bytes long.
 Data: <0[&#229;Y    ` &#229;Y    > 30 5B E5 59 98 01 00 00 60 18 E5 59 98 01 00 00 
{273} normal block at 0x0000019859E55950, 16 bytes long.
 Data: <&#240;f&#229;Y            > F0 66 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019859E55720, 16 bytes long.
 Data: <&#200;f&#229;Y            > C8 66 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019859E51740, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000019859E55DB0, 16 bytes long.
 Data: <&#160;f&#229;Y            > A0 66 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019859E513E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000019859E554F0, 16 bytes long.
 Data: <&#232;e&#229;Y            > E8 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019859E55F90, 16 bytes long.
 Data: <&#192;e&#229;Y            > C0 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019859E55680, 16 bytes long.
 Data: < e&#229;Y            > 98 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000019859E55A90, 16 bytes long.
 Data: <pe&#229;Y            > 70 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019859E55BD0, 16 bytes long.
 Data: <He&#229;Y            > 48 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000019859E55A40, 16 bytes long.
 Data: < e&#229;Y            > 20 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019859E561C0, 16 bytes long.
 Data: <0J&#229;Y            > 30 4A E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019859E54A30, 40 bytes long.
 Data: <&#192;a&#229;Y    &#160;K&#204;[    > C0 61 E5 59 98 01 00 00 A0 4B CC 5B 98 01 00 00 
{259} normal block at 0x0000019859E56300, 16 bytes long.
 Data: < e&#229;Y            > 00 65 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019859E55D10, 16 bytes long.
 Data: <&#216;d&#229;Y            > D8 64 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000019859E51800, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000019859E55AE0, 16 bytes long.
 Data: <&#176;d&#229;Y            > B0 64 E5 59 98 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019859E564B0, 992 bytes long.
 Data: <&#224;Z&#229;Y      &#229;Y    > E0 5A E5 59 98 01 00 00 00 18 E5 59 98 01 00 00 
{91} normal block at 0x0000019859E511A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000019859E4D720, 16 bytes long.
 Data: < &#238;&#227;Y            > 90 EE E3 59 98 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000019859E3EE90, 40 bytes long.
 Data: < &#215;&#228;Y    &#160; &#229;Y    > 20 D7 E4 59 98 01 00 00 A0 11 E5 59 98 01 00 00 
{68} normal block at 0x0000019859E4D0E0, 16 bytes long.
 Data: < &#234;&#155;&#177;&#246;           > 80 EA 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000019859E4D5E0, 16 bytes long.
 Data: <@&#233;&#155;&#177;&#246;           > 40 E9 9B B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000019859E4D4A0, 16 bytes long.
 Data: <&#248;W &#177;&#246;           > F8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000019859E4DB80, 16 bytes long.
 Data: <&#216;W &#177;&#246;           > D8 57 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000019859E4D450, 16 bytes long.
 Data: <P  &#177;&#246;           > 50 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000019859E4D1D0, 16 bytes long.
 Data: <0  &#177;&#246;           > 30 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000019859E4D270, 16 bytes long.
 Data: <&#224;  &#177;&#246;           > E0 02 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000019859E4D900, 16 bytes long.
 Data: <   &#177;&#246;           > 10 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019859E4D400, 16 bytes long.
 Data: <p  &#177;&#246;           > 70 04 98 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019859E4DC70, 16 bytes long.
 Data: < &#192;&#150;&#177;&#246;           > 18 C0 96 B1 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt><message>
upload failure: <file_xfer_error>
  <file_name>BACE_A29_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5287_0_r848522823_1</file_name>
  <error_code>-197 (result aborted via GUI)</error_code>
  <error_message>user requested transfer abort</error_message>
</file_xfer_error>
</message>
<upload_error>
    <file_name>BACE_A29_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND5287_0_r848522823_1</file_name>
    <error_code>-197</error_code>
</upload_error>
]]>


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