Task 38581137

Name PFKFB3_A18_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND8191_0
Workunit 31545663
Created 12 Dec 2025, 10:35:52 UTC
Sent 12 Dec 2025, 10:35:55 UTC
Report deadline 17 Dec 2025, 10:35:55 UTC
Received 14 Dec 2025, 8:38:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641259
Run time 21 hours 40 min 9 sec
CPU time 21 hours 40 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,036.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.38 MB
Peak swap size 18.87 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:25:30 (21496): wrapper (7.9.26016): starting
02:25:30 (21496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
02:25:34 (21496): Library/usr/bin/tar.exe exited; CPU time 0.093750
02:25:34 (21496): 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\43\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\43\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
03:30:39 (21496): C:/Windows/system32/cmd.exe exited; CPU time 78009.640625
03:30:39 (21496): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1677949539 bytes.
Dumping objects ->
{3835348} normal block at 0x00000000004E4160, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x00000000004E4470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x00000000004E3F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x00000000004E42B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000000004E3FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x000000000278A5E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000000000052F270, 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) : {3835259} normal block at 0x00000000004DD930, 8 bytes long.
 Data: <  G     > 00 00 47 00 00 00 00 00 
{3834603} normal block at 0x000000000052ECC0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000000004DDBB0, 8 bytes long.
 Data: <@G~     > 40 47 7E 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000000004D0DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000004D2260, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000000004E53D0, 16 bytes long.
 Data: <&#248;aN             > F8 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000000004E5380, 16 bytes long.
 Data: <&#208;aN             > D0 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004E1680, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000000004E5240, 16 bytes long.
 Data: <&#168;aN             > A8 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000004E5A10, 16 bytes long.
 Data: < aN             > 80 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004E4E80, 16 bytes long.
 Data: <XaN             > 58 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000004E4E30, 16 bytes long.
 Data: <0aN             > 30 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004C8BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000000004E4FC0, 16 bytes long.
 Data: < &#241;L             > 88 F1 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000004E0F60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000000004E5330, 16 bytes long.
 Data: <`&#241;L             > 60 F1 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000004E4DE0, 16 bytes long.
 Data: <8&#241;L             > 38 F1 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004E5150, 16 bytes long.
 Data: < &#241;L             > 10 F1 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000004E59C0, 16 bytes long.
 Data: <&#232;&#240;L             > E8 F0 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004E5100, 16 bytes long.
 Data: <&#192;&#240;L             > C0 F0 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004E5790, 16 bytes long.
 Data: < &#240;L             > 98 F0 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004E17A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x00000000004E50B0, 16 bytes long.
 Data: <p&#240;L             > 70 F0 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000004CF070, 320 bytes long.
 Data: <&#176;PN     &#160; N     > B0 50 4E 00 00 00 00 00 A0 17 4E 00 00 00 00 00 
{270} normal block at 0x00000000004E57E0, 16 bytes long.
 Data: < aN             > 10 61 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000000004E56F0, 16 bytes long.
 Data: <&#232;`N             > E8 60 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004E10E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000000004E5510, 16 bytes long.
 Data: <&#192;`N             > C0 60 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000004E0F00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000000004E58D0, 16 bytes long.
 Data: < `N             > 08 60 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004E5060, 16 bytes long.
 Data: <&#224;_N             > E0 5F 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004E5740, 16 bytes long.
 Data: <&#184;_N             > B8 5F 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004E5290, 16 bytes long.
 Data: < _N             > 90 5F 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004E5650, 16 bytes long.
 Data: <h_N             > 68 5F 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004E51F0, 16 bytes long.
 Data: <@_N             > 40 5F 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000004E4ED0, 16 bytes long.
 Data: < &#140;L             > 10 8C 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004C8C10, 40 bytes long.
 Data: <&#208;NN     &#224;&#165;x     > D0 4E 4E 00 00 00 00 00 E0 A5 78 02 00 00 00 00 
{256} normal block at 0x00000000004E4B10, 16 bytes long.
 Data: < _N             > 20 5F 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000004E55B0, 16 bytes long.
 Data: <&#248;^N             > F8 5E 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004E0EA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000000004E5970, 16 bytes long.
 Data: <&#208;^N             > D0 5E 4E 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000004E5ED0, 992 bytes long.
 Data: <pYN     &#160; N     > 70 59 4E 00 00 00 00 00 A0 0E 4E 00 00 00 00 00 
{88} normal block at 0x00000000004E16E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000000004DDCA0, 16 bytes long.
 Data: <0&#197;L             > 30 C5 4C 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000000004CC530, 40 bytes long.
 Data: <&#160;&#220;M     &#224; N     > A0 DC 4D 00 00 00 00 00 E0 16 4E 00 00 00 00 00 
{65} normal block at 0x00000000004DD9D0, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000004DD700, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004DD6B0, 16 bytes long.
 Data: <&#248;W!w&#247;           > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004DD520, 16 bytes long.
 Data: <&#216;W!w&#247;           > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004DD4D0, 16 bytes long.
 Data: <P !w&#247;           > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004DD110, 16 bytes long.
 Data: <0 !w&#247;           > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004DD430, 16 bytes long.
 Data: <&#224; !w&#247;           > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004DCF80, 16 bytes long.
 Data: <  !w&#247;           > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004DD7F0, 16 bytes long.
 Data: <p !w&#247;           > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004DD0C0, 16 bytes long.
 Data: < &#192; w&#247;           > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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