Task 38645048

Name p38_3_A09_A08_r0_3-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND3736_0
Workunit 31590172
Created 12 May 2026, 2:04:17 UTC
Sent 12 May 2026, 2:04:21 UTC
Report deadline 17 May 2026, 2:04:21 UTC
Received 12 May 2026, 7:21:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 5 hours 4 min 49 sec
CPU time 5 hours 4 min 49 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.20 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
19:19:43 (9648): wrapper (7.9.26016): starting
19:19:43 (9648): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
19:19:45 (9648): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:19:45 (9648): 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\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:\ProgramData\BOINC\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
00:20:48 (9648): C:/Windows/system32/cmd.exe exited; CPU time 18289.109375
00:20:48 (9648): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 230668775 bytes.
Dumping objects ->
{3835322} normal block at 0x000001B7F201CC80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x000001B7F201D380, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x000001B7F201C740, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x000001B7F02549E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x000001B7F0254970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x000001B7F2068740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x000001B7F1F903B0, 155 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) : {3835233} normal block at 0x000001B7F024B0F0, 8 bytes long.
 Data: <  !&#240;&#183;   > 00 00 21 F0 B7 01 00 00 
{3834585} normal block at 0x000001B7F1F90B90, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001B7F024A290, 8 bytes long.
 Data: <&#176;&#227;&#239;&#241;&#183;   > B0 E3 EF F1 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001B7F0250900, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B7F0245F40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001B7F0256060, 16 bytes long.
 Data: < g%&#240;&#183;           > 18 67 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B7F0256010, 16 bytes long.
 Data: <&#240;f%&#240;&#183;           > F0 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B7F024F950, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001B7F0255CF0, 16 bytes long.
 Data: <&#200;f%&#240;&#183;           > C8 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B7F0255890, 16 bytes long.
 Data: <&#160;f%&#240;&#183;           > A0 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7F0255CA0, 16 bytes long.
 Data: <xf%&#240;&#183;           > 78 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7F02559D0, 16 bytes long.
 Data: <Pf%&#240;&#183;           > 50 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7F0254C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001B7F0255D40, 16 bytes long.
 Data: <&#248; $&#240;&#183;           > F8 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7F024FCB0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001B7F02557F0, 16 bytes long.
 Data: <&#208; $&#240;&#183;           > D0 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7F0255430, 16 bytes long.
 Data: <&#168; $&#240;&#183;           > A8 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B7F0256150, 16 bytes long.
 Data: <  $&#240;&#183;           > 80 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7F0255D90, 16 bytes long.
 Data: <X $&#240;&#183;           > 58 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7F0256100, 16 bytes long.
 Data: <0 $&#240;&#183;           > 30 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B7F0255C50, 16 bytes long.
 Data: <  $&#240;&#183;           > 08 90 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7F024FD70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001B7F02560B0, 16 bytes long.
 Data: <&#224; $&#240;&#183;           > E0 8F 24 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7F0248FE0, 320 bytes long.
 Data: <&#176;`%&#240;&#183;   p&#253;$&#240;&#183;   > B0 60 25 F0 B7 01 00 00 70 FD 24 F0 B7 01 00 00 
{276} normal block at 0x000001B7F0255BB0, 16 bytes long.
 Data: <0f%&#240;&#183;           > 30 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7F0255DE0, 16 bytes long.
 Data: < f%&#240;&#183;           > 08 66 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B7F02503D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001B7F0255660, 16 bytes long.
 Data: <&#224;e%&#240;&#183;           > E0 65 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B7F024FFB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001B7F0255980, 16 bytes long.
 Data: <(e%&#240;&#183;           > 28 65 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7F02557A0, 16 bytes long.
 Data: < e%&#240;&#183;           > 00 65 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B7F0255750, 16 bytes long.
 Data: <&#216;d%&#240;&#183;           > D8 64 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7F02555C0, 16 bytes long.
 Data: <&#176;d%&#240;&#183;           > B0 64 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7F0255FC0, 16 bytes long.
 Data: < d%&#240;&#183;           > 88 64 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B7F0255ED0, 16 bytes long.
 Data: <`d%&#240;&#183;           > 60 64 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B7F0255F70, 16 bytes long.
 Data: <&#176;N%&#240;&#183;           > B0 4E 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B7F0254EB0, 40 bytes long.
 Data: <p_%&#240;&#183;   @&#135; &#242;&#183;   > 70 5F 25 F0 B7 01 00 00 40 87 06 F2 B7 01 00 00 
{262} normal block at 0x000001B7F0255A20, 16 bytes long.
 Data: <@d%&#240;&#183;           > 40 64 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B7F0255C00, 16 bytes long.
 Data: < d%&#240;&#183;           > 18 64 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B7F024FE90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001B7F0255E80, 16 bytes long.
 Data: <&#240;c%&#240;&#183;           > F0 63 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B7F02563F0, 992 bytes long.
 Data: < ^%&#240;&#183;    &#254;$&#240;&#183;   > 80 5E 25 F0 B7 01 00 00 90 FE 24 F0 B7 01 00 00 
{94} normal block at 0x000001B7F024F9B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001B7F024AF10, 16 bytes long.
 Data: <PJ%&#240;&#183;           > 50 4A 25 F0 B7 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001B7F0254A50, 40 bytes long.
 Data: < &#175;$&#240;&#183;   &#176;&#249;$&#240;&#183;   > 10 AF 24 F0 B7 01 00 00 B0 F9 24 F0 B7 01 00 00 
{71} normal block at 0x000001B7F024A920, 16 bytes long.
 Data: < &#234;&#237;&#182;&#247;           > 80 EA ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B7F024A740, 16 bytes long.
 Data: <@&#233;&#237;&#182;&#247;           > 40 E9 ED B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B7F024A3D0, 16 bytes long.
 Data: <&#248;W&#234;&#182;&#247;           > F8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B7F024AA10, 16 bytes long.
 Data: <&#216;W&#234;&#182;&#247;           > D8 57 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B7F024A650, 16 bytes long.
 Data: <P &#234;&#182;&#247;           > 50 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B7F024B140, 16 bytes long.
 Data: <0 &#234;&#182;&#247;           > 30 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B7F024B050, 16 bytes long.
 Data: <&#224; &#234;&#182;&#247;           > E0 02 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B7F024AFB0, 16 bytes long.
 Data: <  &#234;&#182;&#247;           > 10 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B7F024A790, 16 bytes long.
 Data: <p &#234;&#182;&#247;           > 70 04 EA B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B7F024B000, 16 bytes long.
 Data: < &#192;&#232;&#182;&#247;           > 18 C0 E8 B6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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