Task 38582144

Name PFKFB3_A12_A14_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7145_0
Workunit 31546505
Created 12 Dec 2025, 22:00:01 UTC
Sent 12 Dec 2025, 22:00:07 UTC
Report deadline 17 Dec 2025, 22:00:07 UTC
Received 17 Dec 2025, 23:49:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 5 hours 0 min 52 sec
CPU time 5 hours 0 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.72 MB
Peak swap size 10.04 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:38:21 (23748): wrapper (7.9.26016): starting
18:38:21 (23748): 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
18:38:23 (23748): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:38:23 (23748): 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\4\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\4\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
23:34:36 (23748): C:/Windows/system32/cmd.exe exited; CPU time 18052.531250
23:34:36 (23748): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 304612153 bytes.
Dumping objects ->
{3835591} normal block at 0x000001C551CCBF20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x000001C551CCC540, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001C551CCBEB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835558} normal block at 0x000001C551CCB900, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001C54FEB7D50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835516} normal block at 0x000001C551CD8B60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x000001C54FEA4B20, 255 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) : {3835502} normal block at 0x000001C54FEADD60, 8 bytes long.
 Data: <  WP&#197;   > 00 00 57 50 C5 01 00 00 
{3834718} normal block at 0x000001C54FEA4EE0, 255 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 0x000001C54FEAE210, 8 bytes long.
 Data: <&#176;t&#211;Q&#197;   > B0 74 D3 51 C5 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001C54FEA5520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001C54FEA5890, 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 0x000001C54FEB8FB0, 16 bytes long.
 Data: <&#248;&#161;&#235;O&#197;           > F8 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001C54FEB9AF0, 16 bytes long.
 Data: <&#208;&#161;&#235;O&#197;           > D0 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001C54FEB45A0, 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 0x000001C54FEB9730, 16 bytes long.
 Data: <&#168;&#161;&#235;O&#197;           > A8 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C54FEB9280, 16 bytes long.
 Data: <&#128;&#161;&#235;O&#197;           > 80 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C54FEB9500, 16 bytes long.
 Data: <X&#161;&#235;O&#197;           > 58 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001C54FEB9690, 16 bytes long.
 Data: <0&#161;&#235;O&#197;           > 30 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C54FEB7810, 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 0x000001C54FEB93C0, 16 bytes long.
 Data: <Xx&#234;O&#197;           > 58 78 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C54FEB4B40, 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 0x000001C54FEB9230, 16 bytes long.
 Data: <0x&#234;O&#197;           > 30 78 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C54FEB8F60, 16 bytes long.
 Data: < x&#234;O&#197;           > 08 78 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001C54FEB9E60, 16 bytes long.
 Data: <&#224;w&#234;O&#197;           > E0 77 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001C54FEB91E0, 16 bytes long.
 Data: <&#184;w&#234;O&#197;           > B8 77 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C54FEB9CD0, 16 bytes long.
 Data: <&#144;w&#234;O&#197;           > 90 77 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C54FEB90A0, 16 bytes long.
 Data: <hw&#234;O&#197;           > 68 77 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C54FEB4D20, 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 0x000001C54FEB95A0, 16 bytes long.
 Data: <@w&#234;O&#197;           > 40 77 EA 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C54FEA7740, 320 bytes long.
 Data: <&#160;&#149;&#235;O&#197;    M&#235;O&#197;   > A0 95 EB 4F C5 01 00 00 20 4D EB 4F C5 01 00 00 
{276} normal block at 0x000001C54FEB8F10, 16 bytes long.
 Data: < &#161;&#235;O&#197;           > 10 A1 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001C54FEB9820, 16 bytes long.
 Data: <&#232;&#160;&#235;O&#197;           > E8 A0 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C54FEB4DE0, 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 0x000001C54FEB9550, 16 bytes long.
 Data: <&#192;&#160;&#235;O&#197;           > C0 A0 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C54FEB4D80, 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 0x000001C54FEB9370, 16 bytes long.
 Data: < &#160;&#235;O&#197;           > 08 A0 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001C54FEB9050, 16 bytes long.
 Data: <&#224;&#159;&#235;O&#197;           > E0 9F EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C54FEB9190, 16 bytes long.
 Data: <&#184;&#159;&#235;O&#197;           > B8 9F EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001C54FEB9C80, 16 bytes long.
 Data: <&#144;&#159;&#235;O&#197;           > 90 9F EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C54FEB9640, 16 bytes long.
 Data: <h&#159;&#235;O&#197;           > 68 9F EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C54FEB9AA0, 16 bytes long.
 Data: <@&#159;&#235;O&#197;           > 40 9F EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C54FEB9E10, 16 bytes long.
 Data: <&#192;v&#235;O&#197;           > C0 76 EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C54FEB76C0, 40 bytes long.
 Data: < &#158;&#235;O&#197;   `&#139;&#205;Q&#197;   > 10 9E EB 4F C5 01 00 00 60 8B CD 51 C5 01 00 00 
{262} normal block at 0x000001C54FEB9870, 16 bytes long.
 Data: < &#159;&#235;O&#197;           > 20 9F EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C54FEB9A00, 16 bytes long.
 Data: <&#248;&#158;&#235;O&#197;           > F8 9E EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C54FEB5140, 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 0x000001C54FEB9A50, 16 bytes long.
 Data: <&#208;&#158;&#235;O&#197;           > D0 9E EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C54FEB9ED0, 992 bytes long.
 Data: <P&#154;&#235;O&#197;   @Q&#235;O&#197;   > 50 9A EB 4F C5 01 00 00 40 51 EB 4F C5 01 00 00 
{94} normal block at 0x000001C54FEB5080, 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 0x000001C54FEAE850, 16 bytes long.
 Data: <&#144;{&#235;O&#197;           > 90 7B EB 4F C5 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001C54FEB7B90, 40 bytes long.
 Data: <P&#232;&#234;O&#197;   &#128;P&#235;O&#197;   > 50 E8 EA 4F C5 01 00 00 80 50 EB 4F C5 01 00 00 
{71} normal block at 0x000001C54FEAE300, 16 bytes long.
 Data: <&#128;&#234;&#133;&#234;&#246;           > 80 EA 85 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001C54FEAD9A0, 16 bytes long.
 Data: <@&#233;&#133;&#234;&#246;           > 40 E9 85 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001C54FEAE580, 16 bytes long.
 Data: <&#248;W&#130;&#234;&#246;           > F8 57 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001C54FEADB30, 16 bytes long.
 Data: <&#216;W&#130;&#234;&#246;           > D8 57 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C54FEADC20, 16 bytes long.
 Data: <P &#130;&#234;&#246;           > 50 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C54FEAE030, 16 bytes long.
 Data: <0 &#130;&#234;&#246;           > 30 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C54FEAE3F0, 16 bytes long.
 Data: <&#224; &#130;&#234;&#246;           > E0 02 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C54FEAE080, 16 bytes long.
 Data: <  &#130;&#234;&#246;           > 10 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C54FEAE620, 16 bytes long.
 Data: <p &#130;&#234;&#246;           > 70 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C54FEAE4E0, 16 bytes long.
 Data: < &#192;&#128;&#234;&#246;           > 18 C0 80 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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