Task 38584332

Name PFKFB3_A29_A36_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4504_1
Workunit 31545766
Created 17 Dec 2025, 10:40:34 UTC
Sent 17 Dec 2025, 10:40:35 UTC
Report deadline 22 Dec 2025, 10:40:35 UTC
Received 18 Dec 2025, 6:56:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610109
Run time 20 hours 13 min 52 sec
CPU time 17 hours 57 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 5,308.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.55 MB
Peak swap size 18.90 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:43:46 (26888): wrapper (7.9.26016): starting
05:43:46 (26888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A36_0.pdb
QB_A29_A36_0.xml
QB_A29_A36_equil.pdb
QB_A29_A36.inpcrd
QB_A29_A36_input.yaml
QB_A29_A36_mdlambda.pdb
QB_A29_A36_min.pdb
QB_A29_A36_npt.pdb
QB_A29_A36.pdb
QB_A29_A36.prmtop
QB_A29_A36_sys.xml
QB_A29_A36_therm.pdb
run.bat
run.sh
05:43:50 (26888): Library/usr/bin/tar.exe exited; CPU time 0.015625
05:43:50 (26888): 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\13\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\13\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:55:16 (26888): C:/Windows/system32/cmd.exe exited; CPU time 64627.296875
01:55:16 (26888): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 855029067 bytes.
Dumping objects ->
{3835360} normal block at 0x00000000025DDED0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835349} normal block at 0x00000000025DD290, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835338} normal block at 0x00000000025DDC30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835327} normal block at 0x0000000000465470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835316} normal block at 0x0000000000465320, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835285} normal block at 0x000000000262C230, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x00000000004CA760, 141 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) : {3835271} normal block at 0x000000000045DFC0, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3834614} normal block at 0x00000000004CA0E0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000000000045E1A0, 8 bytes long.
 Data: < Lh     > 80 4C 68 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000000000450B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000000000452600, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000000000466960, 16 bytes long.
 Data: <xoF             > 78 6F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000466500, 16 bytes long.
 Data: <PoF             > 50 6F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000000000461350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000000004667D0, 16 bytes long.
 Data: <(oF             > 28 6F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000466820, 16 bytes long.
 Data: < oF             > 00 6F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000465D30, 16 bytes long.
 Data: <&#216;nF             > D8 6E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000465EC0, 16 bytes long.
 Data: <&#176;nF             > B0 6E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000465390, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000000000466410, 16 bytes long.
 Data: <&#200;&#255;D             > C8 FF 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004615F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000000000466B40, 16 bytes long.
 Data: <&#160;&#255;D             > A0 FF 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000466AF0, 16 bytes long.
 Data: <x&#255;D             > 78 FF 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000466000, 16 bytes long.
 Data: <P&#255;D             > 50 FF 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000000000465CE0, 16 bytes long.
 Data: <(&#255;D             > 28 FF 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000466AA0, 16 bytes long.
 Data: < &#255;D             > 00 FF 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000466780, 16 bytes long.
 Data: <&#216;&#254;D             > D8 FE 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000461AD0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000000000466320, 16 bytes long.
 Data: <&#176;&#254;D             > B0 FE 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000000000044FEB0, 320 bytes long.
 Data: < cF     &#208; F     > 20 63 46 00 00 00 00 00 D0 1A 46 00 00 00 00 00 
{274} normal block at 0x0000000000466910, 16 bytes long.
 Data: < nF             > 90 6E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000466A50, 16 bytes long.
 Data: <hnF             > 68 6E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000461C50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000000000466A00, 16 bytes long.
 Data: <@nF             > 40 6E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000461CB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x00000000004669B0, 16 bytes long.
 Data: < mF             > 88 6D 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000466BE0, 16 bytes long.
 Data: <`mF             > 60 6D 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000000004664B0, 16 bytes long.
 Data: <8mF             > 38 6D 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000466640, 16 bytes long.
 Data: < mF             > 10 6D 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000000000466730, 16 bytes long.
 Data: <&#232;lF             > E8 6C 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004663C0, 16 bytes long.
 Data: <&#192;lF             > C0 6C 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000465C90, 16 bytes long.
 Data: <&#240;PF             > F0 50 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004650F0, 40 bytes long.
 Data: < \F     0&#194;b     > 90 5C 46 00 00 00 00 00 30 C2 62 02 00 00 00 00 
{260} normal block at 0x0000000000465F10, 16 bytes long.
 Data: <&#160;lF             > A0 6C 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000000000466690, 16 bytes long.
 Data: <xlF             > 78 6C 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000461830, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x00000000004666E0, 16 bytes long.
 Data: <PlF             > 50 6C 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000466C50, 992 bytes long.
 Data: <&#224;fF     0 F     > E0 66 46 00 00 00 00 00 30 18 46 00 00 00 00 00 
{92} normal block at 0x00000000004617D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000000000045DE80, 16 bytes long.
 Data: <@RF             > 40 52 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000000000465240, 40 bytes long.
 Data: < &#222;E     &#208; F     > 80 DE 45 00 00 00 00 00 D0 17 46 00 00 00 00 00 
{69} normal block at 0x000000000045D7F0, 16 bytes long.
 Data: < &#234;&#247; &#247;           > 80 EA F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000000000045DB60, 16 bytes long.
 Data: <@&#233;&#247; &#247;           > 40 E9 F7 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000000000045DF20, 16 bytes long.
 Data: <&#248;W&#244; &#247;           > F8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000045DB10, 16 bytes long.
 Data: <&#216;W&#244; &#247;           > D8 57 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000045DF70, 16 bytes long.
 Data: <P &#244; &#247;           > 50 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000045E060, 16 bytes long.
 Data: <0 &#244; &#247;           > 30 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000045D7A0, 16 bytes long.
 Data: <&#224; &#244; &#247;           > E0 02 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000045D750, 16 bytes long.
 Data: <  &#244; &#247;           > 10 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000045D520, 16 bytes long.
 Data: <p &#244; &#247;           > 70 04 F4 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000045DBB0, 16 bytes long.
 Data: < &#192;&#242; &#247;           > 18 C0 F2 1B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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