Task 38582168

Name PFKFB3_A12_A14_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9815_0
Workunit 31546524
Created 12 Dec 2025, 22:31:48 UTC
Sent 12 Dec 2025, 22:31:53 UTC
Report deadline 17 Dec 2025, 22:31:53 UTC
Received 13 Dec 2025, 9:34:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629402
Run time 4 hours 44 min
CPU time 3 hours 45 min 36 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,624.40 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 807.21 MB
Peak swap size 13.06 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:48:12 (57440): wrapper (7.9.26016): starting
22:48:12 (57440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A14_0.pdb
QB_A12_A14_0.xml
QB_A12_A14_equil.pdb
QB_A12_A14.inpcrd
QB_A12_A14_input.yaml
QB_A12_A14_mdlambda.pdb
QB_A12_A14_min.pdb
QB_A12_A14_npt.pdb
QB_A12_A14.pdb
QB_A12_A14.prmtop
QB_A12_A14_sys.xml
QB_A12_A14_therm.pdb
run.bat
run.sh
22:48:14 (57440): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:48:14 (57440): 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\6\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\6\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
03:31:29 (57440): C:/Windows/system32/cmd.exe exited; CPU time 13536.671875
03:31:29 (57440): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 298226913 bytes.
Dumping objects ->
{3835309} normal block at 0x000001F71820D490, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000001F71820DE30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000001F71820DC00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000001F716465AC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000001F716465E40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x000001F718258EC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000001F71826F100, 102 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) : {3835220} normal block at 0x000001F71645E6E0, 8 bytes long.
 Data: <  @ &#247;   > 00 00 40 16 F7 01 00 00 
{3834573} normal block at 0x000001F71826FC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x000001F71645DE20, 8 bytes long.
 Data: <p&#216;D &#247;   > 70 D8 44 16 F7 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F716451060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F716452270, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F716467110, 16 bytes long.
 Data: <HuF &#247;           > 48 75 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F7164671B0, 16 bytes long.
 Data: < uF &#247;           > 20 75 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F716461E90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F716466530, 16 bytes long.
 Data: <&#248;tF &#247;           > F8 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F7164670C0, 16 bytes long.
 Data: <&#208;tF &#247;           > D0 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F716466BC0, 16 bytes long.
 Data: <&#168;tF &#247;           > A8 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F7164664E0, 16 bytes long.
 Data: < tF &#247;           > 80 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F716466000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F716467070, 16 bytes long.
 Data: <  E &#247;           > 88 16 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F7164623D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F716466F30, 16 bytes long.
 Data: <` E &#247;           > 60 16 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F716467160, 16 bytes long.
 Data: <8 E &#247;           > 38 16 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F716467020, 16 bytes long.
 Data: <  E &#247;           > 10 16 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F7164663F0, 16 bytes long.
 Data: <&#232; E &#247;           > E8 15 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F7164663A0, 16 bytes long.
 Data: <&#192; E &#247;           > C0 15 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F716466CB0, 16 bytes long.
 Data: <  E &#247;           > 98 15 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F716462490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F716466850, 16 bytes long.
 Data: <p E &#247;           > 70 15 45 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F716451570, 320 bytes long.
 Data: <PhF &#247;    $F &#247;   > 50 68 46 16 F7 01 00 00 90 24 46 16 F7 01 00 00 
{275} normal block at 0x000001F716466B70, 16 bytes long.
 Data: <`tF &#247;           > 60 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F716466580, 16 bytes long.
 Data: <8tF &#247;           > 38 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F716461D10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F716466300, 16 bytes long.
 Data: < tF &#247;           > 10 74 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F7164622B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F716466C60, 16 bytes long.
 Data: <XsF &#247;           > 58 73 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F716466DF0, 16 bytes long.
 Data: <0sF &#247;           > 30 73 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F716466800, 16 bytes long.
 Data: < sF &#247;           > 08 73 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F716466E40, 16 bytes long.
 Data: <&#224;rF &#247;           > E0 72 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F716466B20, 16 bytes long.
 Data: <&#184;rF &#247;           > B8 72 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F716466DA0, 16 bytes long.
 Data: < rF &#247;           > 90 72 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F716466990, 16 bytes long.
 Data: <&#240;\F &#247;           > F0 5C 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F716465CF0, 40 bytes long.
 Data: < iF &#247;   &#192;&#142;% &#247;   > 90 69 46 16 F7 01 00 00 C0 8E 25 18 F7 01 00 00 
{261} normal block at 0x000001F716466490, 16 bytes long.
 Data: <prF &#247;           > 70 72 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F716466440, 16 bytes long.
 Data: <HrF &#247;           > 48 72 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F716461E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F716466710, 16 bytes long.
 Data: < rF &#247;           > 20 72 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F716467220, 992 bytes long.
 Data: < gF &#247;   0 F &#247;   > 10 67 46 16 F7 01 00 00 30 1E 46 16 F7 01 00 00 
{93} normal block at 0x000001F716462190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F71645EBE0, 16 bytes long.
 Data: <PaF &#247;           > 50 61 46 16 F7 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F716466150, 40 bytes long.
 Data: <&#224;&#235;E &#247;    !F &#247;   > E0 EB 45 16 F7 01 00 00 90 21 46 16 F7 01 00 00 
{70} normal block at 0x000001F71645E2D0, 16 bytes long.
 Data: < &#234; Q&#247;           > 80 EA 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F71645E8C0, 16 bytes long.
 Data: <@&#233; Q&#247;           > 40 E9 1F 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F71645E500, 16 bytes long.
 Data: <&#248;W Q&#247;           > F8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F71645E5F0, 16 bytes long.
 Data: <&#216;W Q&#247;           > D8 57 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F71645E370, 16 bytes long.
 Data: <P  Q&#247;           > 50 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F71645E5A0, 16 bytes long.
 Data: <0  Q&#247;           > 30 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F71645DE70, 16 bytes long.
 Data: <&#224;  Q&#247;           > E0 02 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F71645ED70, 16 bytes long.
 Data: <   Q&#247;           > 10 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F71645E0F0, 16 bytes long.
 Data: <p  Q&#247;           > 70 04 1C 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F71645E280, 16 bytes long.
 Data: < &#192; Q&#247;           > 18 C0 1A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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