Task 38581077

Name PFKFB3_A12_A14_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2222_0
Workunit 31545603
Created 12 Dec 2025, 10:33:12 UTC
Sent 12 Dec 2025, 10:33:24 UTC
Report deadline 17 Dec 2025, 10:33:24 UTC
Received 13 Dec 2025, 1:53:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 495923
Run time 3 hours 58 min 3 sec
CPU time 3 hours 58 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,903.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 800.72 MB
Peak swap size 10.06 GB
Peak disk usage 3.60 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:56:35 (28776): wrapper (7.9.26016): starting
15:56:35 (28776): 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
15:56:37 (28776): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:56:37 (28776): 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\0\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\0\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
19:49:18 (28776): C:/Windows/system32/cmd.exe exited; CPU time 14283.296875
19:49:18 (28776): 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: 315582109 bytes.
Dumping objects ->
{3835285} normal block at 0x00000227384BA630, 48 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 0x00000227384BB120, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835263} normal block at 0x00000227384BA6A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835252} normal block at 0x00000227384BAE80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835241} normal block at 0x00000227384BAE10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835210} normal block at 0x000002273A298780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835199} normal block at 0x000002273A2B0D60, 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) : {3835196} normal block at 0x000002273848D890, 8 bytes long.
 Data: <  &#147;8'   > 00 00 93 38 27 02 00 00 
{3834577} normal block at 0x000002273A2B0890, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000002273848DC50, 8 bytes long.
 Data: <&#208;&#216;V8'   > D0 D8 56 38 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x0000022738480E70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x0000022738482BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x0000022738497540, 16 bytes long.
 Data: <h&#132;I8'           > 68 84 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000227384973B0, 16 bytes long.
 Data: <@&#132;I8'           > 40 84 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002273848FFD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x0000022738497D60, 16 bytes long.
 Data: < &#132;I8'           > 18 84 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000022738497CC0, 16 bytes long.
 Data: <&#240;&#131;I8'           > F0 83 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000022738497270, 16 bytes long.
 Data: <&#200;&#131;I8'           > C8 83 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000227384975E0, 16 bytes long.
 Data: <&#160;&#131;I8'           > A0 83 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022738491FD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x0000022738497C70, 16 bytes long.
 Data: <&#216;&#242;G8'           > D8 F2 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022738490270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x0000022738497C20, 16 bytes long.
 Data: <&#176;&#242;G8'           > B0 F2 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000227384976D0, 16 bytes long.
 Data: < &#242;G8'           > 88 F2 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000227384979F0, 16 bytes long.
 Data: <`&#242;G8'           > 60 F2 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022738497900, 16 bytes long.
 Data: <8&#242;G8'           > 38 F2 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022738497BD0, 16 bytes long.
 Data: < &#242;G8'           > 10 F2 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022738497A90, 16 bytes long.
 Data: <&#232;&#241;G8'           > E8 F1 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002273848FE50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x0000022738497860, 16 bytes long.
 Data: <&#192;&#241;G8'           > C0 F1 47 38 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002273847F1C0, 320 bytes long.
 Data: <`xI8'   P&#254;H8'   > 60 78 49 38 27 02 00 00 50 FE 48 38 27 02 00 00 
{283} normal block at 0x0000022738497770, 16 bytes long.
 Data: < &#131;I8'           > 80 83 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022738497810, 16 bytes long.
 Data: <X&#131;I8'           > 58 83 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022738490630, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x0000022738497F90, 16 bytes long.
 Data: <0&#131;I8'           > 30 83 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022738490690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x0000022738497180, 16 bytes long.
 Data: <x&#130;I8'           > 78 82 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022738497360, 16 bytes long.
 Data: <P&#130;I8'           > 50 82 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022738497B30, 16 bytes long.
 Data: <(&#130;I8'           > 28 82 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022738497D10, 16 bytes long.
 Data: < &#130;I8'           > 00 82 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022738497F40, 16 bytes long.
 Data: <&#216; I8'           > D8 81 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022738498080, 16 bytes long.
 Data: <&#176; I8'           > B0 81 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227384974A0, 16 bytes long.
 Data: < !I8'           > 90 21 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022738492190, 40 bytes long.
 Data: <&#160;tI8'    &#135;):'   > A0 74 49 38 27 02 00 00 80 87 29 3A 27 02 00 00 
{269} normal block at 0x00000227384974F0, 16 bytes long.
 Data: <  I8'           > 90 81 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000227384980D0, 16 bytes long.
 Data: <h I8'           > 68 81 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002273848FDF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x00000227384977C0, 16 bytes long.
 Data: <@ I8'           > 40 81 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022738498140, 992 bytes long.
 Data: <&#192;wI8'   &#240;&#253;H8'   > C0 77 49 38 27 02 00 00 F0 FD 48 38 27 02 00 00 
{101} normal block at 0x0000022738490090, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002273848DC00, 16 bytes long.
 Data: <` I8'           > 60 1F 49 38 27 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x0000022738491F60, 40 bytes long.
 Data: < &#220;H8'     I8'   > 00 DC 48 38 27 02 00 00 90 00 49 38 27 02 00 00 
{78} normal block at 0x000002273848DBB0, 16 bytes long.
 Data: < &#234;H&#218;&#247;           > 80 EA 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002273848E600, 16 bytes long.
 Data: <@&#233;H&#218;&#247;           > 40 E9 48 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002273848DB60, 16 bytes long.
 Data: <&#248;WE&#218;&#247;           > F8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002273848E0B0, 16 bytes long.
 Data: <&#216;WE&#218;&#247;           > D8 57 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002273848E5B0, 16 bytes long.
 Data: <P E&#218;&#247;           > 50 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002273848DDE0, 16 bytes long.
 Data: <0 E&#218;&#247;           > 30 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002273848E420, 16 bytes long.
 Data: <&#224; E&#218;&#247;           > E0 02 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002273848DB10, 16 bytes long.
 Data: <  E&#218;&#247;           > 10 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002273848DAC0, 16 bytes long.
 Data: <p E&#218;&#247;           > 70 04 45 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002273848DE30, 16 bytes long.
 Data: < &#192;C&#218;&#247;           > 18 C0 43 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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