Task 38581147

Name PFKFB3_A18_A25_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4173_0
Workunit 31545673
Created 12 Dec 2025, 10:36:17 UTC
Sent 12 Dec 2025, 10:36:27 UTC
Report deadline 17 Dec 2025, 10:36:27 UTC
Received 14 Dec 2025, 7:36:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641259
Run time 23 hours 41 min 46 sec
CPU time 23 hours 41 min 46 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 791.78 MB
Peak swap size 18.87 GB
Peak disk usage 4.21 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:02:29 (6988): wrapper (7.9.26016): starting
03:02:29 (6988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
03:02:33 (6988): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:02:33 (6988): 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\36\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\36\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
02:26:15 (6988): C:/Windows/system32/cmd.exe exited; CPU time 85306.484375
02:26:15 (6988): 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: 1578341335 bytes.
Dumping objects ->
{3835348} normal block at 0x0000000000524400, 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 0x00000000005240F0, 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 0x0000000000524080, 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 0x0000000000524630, 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 0x0000000000524390, 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 0x00000000026370E0, 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 0x000000000056DE20, 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 0x000000000051DE80, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3834603} normal block at 0x000000000056F4E0, 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 0x000000000051D110, 8 bytes long.
 Data: <@Gi     > 40 47 69 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000000000510DE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000512650, 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 0x0000000000525150, 16 bytes long.
 Data: <&#248;aR             > F8 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000524F20, 16 bytes long.
 Data: <&#208;aR             > D0 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000520BA0, 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 0x0000000000525100, 16 bytes long.
 Data: <&#168;aR             > A8 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005254C0, 16 bytes long.
 Data: < aR             > 80 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000524ED0, 16 bytes long.
 Data: <XaR             > 58 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000000000524E30, 16 bytes long.
 Data: <0aR             > 30 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000508BA0, 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 0x0000000000525380, 16 bytes long.
 Data: < &#241;P             > 88 F1 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000521440, 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 0x0000000000525880, 16 bytes long.
 Data: <`&#241;P             > 60 F1 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000524CA0, 16 bytes long.
 Data: <8&#241;P             > 38 F1 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000525560, 16 bytes long.
 Data: < &#241;P             > 10 F1 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000005256A0, 16 bytes long.
 Data: <&#232;&#240;P             > E8 F0 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005256F0, 16 bytes long.
 Data: <&#192;&#240;P             > C0 F0 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000525060, 16 bytes long.
 Data: < &#240;P             > 98 F0 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000520DE0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x0000000000525830, 16 bytes long.
 Data: <p&#240;P             > 70 F0 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000000000050F070, 320 bytes long.
 Data: <0XR     &#224; R     > 30 58 52 00 00 00 00 00 E0 0D 52 00 00 00 00 00 
{270} normal block at 0x0000000000525A60, 16 bytes long.
 Data: < aR             > 10 61 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000000000524E80, 16 bytes long.
 Data: <&#232;`R             > E8 60 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000521200, 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 0x0000000000525470, 16 bytes long.
 Data: <&#192;`R             > C0 60 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005218C0, 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 0x0000000000525290, 16 bytes long.
 Data: < `R             > 08 60 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000524DE0, 16 bytes long.
 Data: <&#224;_R             > E0 5F 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000524FC0, 16 bytes long.
 Data: <&#184;_R             > B8 5F 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000524B10, 16 bytes long.
 Data: < _R             > 90 5F 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000525330, 16 bytes long.
 Data: <h_R             > 68 5F 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000524F70, 16 bytes long.
 Data: <@_R             > 40 5F 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000524D90, 16 bytes long.
 Data: < &#140;P             > 10 8C 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000508C10, 40 bytes long.
 Data: < MR     &#224;pc     > 90 4D 52 00 00 00 00 00 E0 70 63 02 00 00 00 00 
{256} normal block at 0x0000000000525920, 16 bytes long.
 Data: < _R             > 20 5F 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005257E0, 16 bytes long.
 Data: <&#248;^R             > F8 5E 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005216E0, 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 0x00000000005252E0, 16 bytes long.
 Data: <&#208;^R             > D0 5E 52 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000525ED0, 992 bytes long.
 Data: <&#224;RR     &#224; R     > E0 52 52 00 00 00 00 00 E0 16 52 00 00 00 00 00 
{88} normal block at 0x00000000005210E0, 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 0x000000000051D980, 16 bytes long.
 Data: <0&#197;P             > 30 C5 50 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000000000050C530, 40 bytes long.
 Data: < &#217;Q     &#224; R     > 80 D9 51 00 00 00 00 00 E0 10 52 00 00 00 00 00 
{65} normal block at 0x000000000051DCF0, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000051D020, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000051DCA0, 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 0x000000000051D930, 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 0x000000000051DAC0, 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 0x000000000051DC50, 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 0x000000000051DE30, 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 0x000000000051DC00, 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 0x000000000051D4D0, 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 0x000000000051DD90, 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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