Task 38626048

Name cdk8_A31_A23_r0_4-QUICO_ATM_OpenFF23_NAGL_cdk8-1-6-RND8391_1
Workunit 31575820
Created 24 Apr 2026, 8:25:11 UTC
Sent 24 Apr 2026, 8:25:15 UTC
Report deadline 29 Apr 2026, 8:25:15 UTC
Received 24 Apr 2026, 16:45:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 613630
Run time 6 hours 28 min 39 sec
CPU time 5 hours 31 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 53,036.10 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 984.38 MB
Peak swap size 7.66 GB
Peak disk usage 3.27 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
03:17:12 (18812): wrapper (7.9.26016): starting
03:17:12 (18812): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A23_0.pdb
QB_A31_A23_0.xml
QB_A31_A23.inpcrd
QB_A31_A23_input.yaml
QB_A31_A23.pdb
QB_A31_A23.prmtop
QB_A31_A23_sys.xml
run.bat
run.sh
03:17:14 (18812): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:17:14 (18812): 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\1\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\1\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
09:44:58 (18812): C:/Windows/system32/cmd.exe exited; CPU time 19863.250000
09:44:58 (18812): 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: 344109433 bytes.
Dumping objects ->
{3835649} normal block at 0x0000022D6E269080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835638} normal block at 0x0000022D6C7562D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835627} normal block at 0x0000022D6C7561F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835616} normal block at 0x0000022D6C7563B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835605} normal block at 0x0000022D6C756180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835574} normal block at 0x0000022D6E275E00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835563} normal block at 0x0000022D6C753CC0, 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) : {3835560} normal block at 0x0000022D6C74D590, 8 bytes long.
 Data: <  &#189;l-   > 00 00 BD 6C 2D 02 00 00 
{3834734} normal block at 0x0000022D6C753B00, 155 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000022D6C74D310, 8 bytes long.
 Data: <PL-n-   > 50 4C 2D 6E 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000022D6C741360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022D6C741BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000022D6C757170, 16 bytes long.
 Data: < {ul-           > 98 7B 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022D6C7570D0, 16 bytes long.
 Data: <p{ul-           > 70 7B 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D6C74FD40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000022D6C756FE0, 16 bytes long.
 Data: <H{ul-           > 48 7B 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022D6C756F90, 16 bytes long.
 Data: < {ul-           > 20 7B 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D6C7573A0, 16 bytes long.
 Data: <&#248;zul-           > F8 7A 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D6C7575D0, 16 bytes long.
 Data: <&#208;zul-           > D0 7A 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D6C756420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000022D6C756B80, 16 bytes long.
 Data: < &#244;sl-           > 88 F4 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D6C7503A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000022D6C757580, 16 bytes long.
 Data: <`&#244;sl-           > 60 F4 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D6C756F40, 16 bytes long.
 Data: <8&#244;sl-           > 38 F4 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D6C757080, 16 bytes long.
 Data: < &#244;sl-           > 10 F4 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D6C757300, 16 bytes long.
 Data: <&#232;&#243;sl-           > E8 F3 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D6C757030, 16 bytes long.
 Data: <&#192;&#243;sl-           > C0 F3 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D6C7572B0, 16 bytes long.
 Data: < &#243;sl-           > 98 F3 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D6C74FC80, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000022D6C756EF0, 16 bytes long.
 Data: <p&#243;sl-           > 70 F3 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D6C73F370, 320 bytes long.
 Data: <&#240;nul-    &#252;tl-   > F0 6E 75 6C 2D 02 00 00 80 FC 74 6C 2D 02 00 00 
{277} normal block at 0x0000022D6C757440, 16 bytes long.
 Data: <&#176;zul-           > B0 7A 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D6C757670, 16 bytes long.
 Data: < zul-           > 88 7A 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D6C750280, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000022D6C757350, 16 bytes long.
 Data: <`zul-           > 60 7A 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D6C750400, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000022D6C756E50, 16 bytes long.
 Data: <&#168;yul-           > A8 79 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D6C756950, 16 bytes long.
 Data: < yul-           > 80 79 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D6C756D60, 16 bytes long.
 Data: <Xyul-           > 58 79 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D6C756D10, 16 bytes long.
 Data: <0yul-           > 30 79 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D6C756E00, 16 bytes long.
 Data: < yul-           > 08 79 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D6C756B30, 16 bytes long.
 Data: <&#224;xul-           > E0 78 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022D6C757530, 16 bytes long.
 Data: <&#192;_ul-           > C0 5F 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D6C755FC0, 40 bytes long.
 Data: <0uul-    ^'n-   > 30 75 75 6C 2D 02 00 00 00 5E 27 6E 2D 02 00 00 
{263} normal block at 0x0000022D6C757620, 16 bytes long.
 Data: <&#192;xul-           > C0 78 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D6C7574E0, 16 bytes long.
 Data: < xul-           > 98 78 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D6C74F5C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000022D6C756C70, 16 bytes long.
 Data: <pxul-           > 70 78 75 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022D6C757870, 992 bytes long.
 Data: <plul-   &#192;&#245;tl-   > 70 6C 75 6C 2D 02 00 00 C0 F5 74 6C 2D 02 00 00 
{95} normal block at 0x0000022D6C750340, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000022D6C74E1C0, 16 bytes long.
 Data: <&#160;&#230;sl-           > A0 E6 73 6C 2D 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000022D6C73E6A0, 40 bytes long.
 Data: <&#192;&#225;tl-   @ ul-   > C0 E1 74 6C 2D 02 00 00 40 03 75 6C 2D 02 00 00 
{72} normal block at 0x0000022D6C74D4F0, 16 bytes long.
 Data: < &#234;{&#229;&#246;           > 80 EA 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000022D6C74DBD0, 16 bytes long.
 Data: <@&#233;{&#229;&#246;           > 40 E9 7B E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000022D6C74D810, 16 bytes long.
 Data: <&#248;Wx&#229;&#246;           > F8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022D6C74D6D0, 16 bytes long.
 Data: <&#216;Wx&#229;&#246;           > D8 57 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D6C74DFE0, 16 bytes long.
 Data: <P x&#229;&#246;           > 50 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D6C74DAE0, 16 bytes long.
 Data: <0 x&#229;&#246;           > 30 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D6C74D2C0, 16 bytes long.
 Data: <&#224; x&#229;&#246;           > E0 02 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D6C74DCC0, 16 bytes long.
 Data: <  x&#229;&#246;           > 10 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D6C74D360, 16 bytes long.
 Data: <p x&#229;&#246;           > 70 04 78 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D6C74D7C0, 16 bytes long.
 Data: < &#192;v&#229;&#246;           > 18 C0 76 E5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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