Task 38638289

Name p38_3_A23_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-2-6-RND0879_0
Workunit 31586114
Created 30 Apr 2026, 4:06:35 UTC
Sent 30 Apr 2026, 4:06:44 UTC
Report deadline 5 May 2026, 4:06:44 UTC
Received 30 Apr 2026, 18:19:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 5 hours 0 min 51 sec
CPU time 4 hours 41 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.31 MB
Peak swap size 13.05 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:17:03 (29928): wrapper (7.9.26016): starting
15:17:04 (29928): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
15:17:08 (29928): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:17:08 (29928): 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:\Boinc\005\slots\0\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:\Boinc\005\slots\0\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
20:18:50 (29928): C:/Windows/system32/cmd.exe exited; CPU time 16872.828125
20:18:50 (29928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 507362705 bytes.
Dumping objects ->
{3835543} normal block at 0x0000022A42D95B40, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000022A44B55330, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835521} normal block at 0x0000022A44B55BD0, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835510} normal block at 0x0000022A44B555D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835499} normal block at 0x0000022A44B549D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835468} normal block at 0x0000022A42D95A60, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835457} normal block at 0x0000022A42DDF560, 140 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) : {3835453} normal block at 0x0000022A42D8E7E0, 8 bytes long.
 Data: <  =C*   > 00 00 3D 43 2A 02 00 00 
{3834677} normal block at 0x0000022A42DDF700, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000022A42D8DCA0, 8 bytes long.
 Data: <@&#227;&#230;B*   > 40 E3 E6 42 2A 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022A42D820A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022A42D82690, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000022A42D962F0, 16 bytes long.
 Data: <&#184;r&#217;B*           > B8 72 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022A42D96D90, 16 bytes long.
 Data: < r&#217;B*           > 90 72 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022A42D92140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000022A42D96200, 16 bytes long.
 Data: <hr&#217;B*           > 68 72 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022A42D969D0, 16 bytes long.
 Data: <@r&#217;B*           > 40 72 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022A42D96B10, 16 bytes long.
 Data: < r&#217;B*           > 18 72 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022A42D962A0, 16 bytes long.
 Data: <&#240;q&#217;B*           > F0 71 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022A42D95830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000022A42D961B0, 16 bytes long.
 Data: <( &#216;B*           > 28 14 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022A42D922C0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000022A42D96C50, 16 bytes long.
 Data: <  &#216;B*           > 00 14 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022A42D96D40, 16 bytes long.
 Data: <&#216; &#216;B*           > D8 13 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022A42D96750, 16 bytes long.
 Data: <&#176; &#216;B*           > B0 13 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022A42D963E0, 16 bytes long.
 Data: <  &#216;B*           > 88 13 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022A42D96160, 16 bytes long.
 Data: <` &#216;B*           > 60 13 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022A42D96700, 16 bytes long.
 Data: <8 &#216;B*           > 38 13 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022A42D92320, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000022A42D96AC0, 16 bytes long.
 Data: <  &#216;B*           > 10 13 D8 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022A42D81310, 320 bytes long.
 Data: <&#192;j&#217;B*    #&#217;B*   > C0 6A D9 42 2A 02 00 00 20 23 D9 42 2A 02 00 00 
{270} normal block at 0x0000022A42D96980, 16 bytes long.
 Data: <&#208;q&#217;B*           > D0 71 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022A42D96610, 16 bytes long.
 Data: <&#168;q&#217;B*           > A8 71 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022A42D91EA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000022A42D96CF0, 16 bytes long.
 Data: < q&#217;B*           > 80 71 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022A42D92200, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000022A42D96660, 16 bytes long.
 Data: <&#200;p&#217;B*           > C8 70 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022A42D96110, 16 bytes long.
 Data: <&#160;p&#217;B*           > A0 70 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022A42D966B0, 16 bytes long.
 Data: <xp&#217;B*           > 78 70 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022A42D96390, 16 bytes long.
 Data: <Pp&#217;B*           > 50 70 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022A42D96340, 16 bytes long.
 Data: <(p&#217;B*           > 28 70 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022A42D967A0, 16 bytes long.
 Data: < p&#217;B*           > 00 70 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022A42D96BB0, 16 bytes long.
 Data: < Y&#217;B*           > 80 59 D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022A42D95980, 40 bytes long.
 Data: <&#176;k&#217;B*   `Z&#217;B*   > B0 6B D9 42 2A 02 00 00 60 5A D9 42 2A 02 00 00 
{256} normal block at 0x0000022A42D96070, 16 bytes long.
 Data: <&#224;o&#217;B*           > E0 6F D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022A42D96020, 16 bytes long.
 Data: <&#184;o&#217;B*           > B8 6F D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022A42D91F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000022A42D96ED0, 16 bytes long.
 Data: < o&#217;B*           > 90 6F D9 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022A42D96F90, 992 bytes long.
 Data: <&#208;n&#217;B*     &#217;B*   > D0 6E D9 42 2A 02 00 00 00 1F D9 42 2A 02 00 00 
{88} normal block at 0x0000022A42D91DE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000022A42D8E740, 16 bytes long.
 Data: <&#176;&#226;&#215;B*           > B0 E2 D7 42 2A 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022A42D7E2B0, 40 bytes long.
 Data: <@&#231;&#216;B*   &#224; &#217;B*   > 40 E7 D8 42 2A 02 00 00 E0 1D D9 42 2A 02 00 00 
{65} normal block at 0x0000022A42D8E650, 16 bytes long.
 Data: < &#234;&#215;)&#246;           > 80 EA D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022A42D8E9C0, 16 bytes long.
 Data: <@&#233;&#215;)&#246;           > 40 E9 D7 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022A42D8DDE0, 16 bytes long.
 Data: <&#248;W&#212;)&#246;           > F8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022A42D8EAB0, 16 bytes long.
 Data: <&#216;W&#212;)&#246;           > D8 57 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022A42D8E8D0, 16 bytes long.
 Data: <P &#212;)&#246;           > 50 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022A42D8E880, 16 bytes long.
 Data: <0 &#212;)&#246;           > 30 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022A42D8E510, 16 bytes long.
 Data: <&#224; &#212;)&#246;           > E0 02 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022A42D8E3D0, 16 bytes long.
 Data: <  &#212;)&#246;           > 10 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022A42D8E010, 16 bytes long.
 Data: <p &#212;)&#246;           > 70 04 D4 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022A42D8E1F0, 16 bytes long.
 Data: < &#192;&#210;)&#246;           > 18 C0 D2 29 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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