Task 38582452

Name PFKFB3_A23_A32_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8879_0
Workunit 31546762
Created 13 Dec 2025, 5:11:32 UTC
Sent 13 Dec 2025, 5:11:37 UTC
Report deadline 18 Dec 2025, 5:11:37 UTC
Received 13 Dec 2025, 15:54:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632144
Run time 4 hours 31 min 56 sec
CPU time 4 hours 30 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,155.78 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.87 MB
Peak swap size 7.05 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:20:30 (48004): wrapper (7.9.26016): starting
03:20:30 (48004): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A32_0.pdb
QB_A23_A32_0.xml
QB_A23_A32_equil.pdb
QB_A23_A32.inpcrd
QB_A23_A32_input.yaml
QB_A23_A32_mdlambda.pdb
QB_A23_A32_min.pdb
QB_A23_A32_npt.pdb
QB_A23_A32.pdb
QB_A23_A32.prmtop
QB_A23_A32_sys.xml
QB_A23_A32_therm.pdb
run.bat
run.sh
03:20:32 (48004): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:20:32 (48004): 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\3\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\3\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
07:51:52 (48004): C:/Windows/system32/cmd.exe exited; CPU time 16222.718750
07:51:52 (48004): 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: 403834055 bytes.
Dumping objects ->
{3835621} normal block at 0x0000023FF10F6360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835610} normal block at 0x0000023FEF426090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835599} normal block at 0x0000023FEF426020, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835588} normal block at 0x0000023FEF4261E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000023FEF426100, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835546} normal block at 0x0000023FF109AED0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835535} normal block at 0x0000023FF10B22D0, 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) : {3835532} normal block at 0x0000023FEF41EDB0, 8 bytes long.
 Data: <  &#131;&#239;?   > 00 00 83 EF 3F 02 00 00 
{3834725} normal block at 0x0000023FF10B1E00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x0000023FEF41EA40, 8 bytes long.
 Data: <0&#227;O&#239;?   > 30 E3 4F EF 3F 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000023FEF428A10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000023FEF40CD50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000023FEF4274A0, 16 bytes long.
 Data: <&#200;yB&#239;?           > C8 79 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000023FEF426E10, 16 bytes long.
 Data: <&#160;yB&#239;?           > A0 79 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000023FEF420EF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000023FEF426EB0, 16 bytes long.
 Data: <xyB&#239;?           > 78 79 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023FEF426DC0, 16 bytes long.
 Data: <PyB&#239;?           > 50 79 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023FEF426910, 16 bytes long.
 Data: <(yB&#239;?           > 28 79 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023FEF4270E0, 16 bytes long.
 Data: < yB&#239;?           > 00 79 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023FEF4265D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000023FEF427040, 16 bytes long.
 Data: <h B&#239;?           > 68 20 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023FEF420F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x0000023FEF426E60, 16 bytes long.
 Data: <@ B&#239;?           > 40 20 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023FEF4268C0, 16 bytes long.
 Data: <  B&#239;?           > 18 20 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023FEF426870, 16 bytes long.
 Data: <&#240; B&#239;?           > F0 1F 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023FEF4267D0, 16 bytes long.
 Data: <&#200; B&#239;?           > C8 1F 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000023FEF427090, 16 bytes long.
 Data: <&#160; B&#239;?           > A0 1F 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023FEF4271D0, 16 bytes long.
 Data: <x B&#239;?           > 78 1F 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023FEF4210D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x0000023FEF427450, 16 bytes long.
 Data: <P B&#239;?           > 50 1F 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023FEF421F50, 320 bytes long.
 Data: <PtB&#239;?   &#208; B&#239;?   > 50 74 42 EF 3F 02 00 00 D0 10 42 EF 3F 02 00 00 
{279} normal block at 0x0000023FEF4275E0, 16 bytes long.
 Data: <&#224;xB&#239;?           > E0 78 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023FEF426D70, 16 bytes long.
 Data: <&#184;xB&#239;?           > B8 78 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023FEF420350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000023FEF426A50, 16 bytes long.
 Data: < xB&#239;?           > 90 78 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023FEF420710, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000023FEF427270, 16 bytes long.
 Data: <&#216;wB&#239;?           > D8 77 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023FEF426820, 16 bytes long.
 Data: <&#176;wB&#239;?           > B0 77 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023FEF427180, 16 bytes long.
 Data: < wB&#239;?           > 88 77 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023FEF426FF0, 16 bytes long.
 Data: <`wB&#239;?           > 60 77 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023FEF426730, 16 bytes long.
 Data: <8wB&#239;?           > 38 77 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023FEF427400, 16 bytes long.
 Data: < wB&#239;?           > 10 77 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023FEF426D20, 16 bytes long.
 Data: < dB&#239;?           > 80 64 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023FEF426480, 40 bytes long.
 Data: < mB&#239;?   &#208;&#174;	&#241;?   > 20 6D 42 EF 3F 02 00 00 D0 AE 09 F1 3F 02 00 00 
{265} normal block at 0x0000023FEF427360, 16 bytes long.
 Data: <&#240;vB&#239;?           > F0 76 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023FEF427310, 16 bytes long.
 Data: <&#200;vB&#239;?           > C8 76 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023FEF420290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000023FEF426B40, 16 bytes long.
 Data: <&#160;vB&#239;?           > A0 76 42 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023FEF4276A0, 992 bytes long.
 Data: <@kB&#239;?     B&#239;?   > 40 6B 42 EF 3F 02 00 00 90 02 42 EF 3F 02 00 00 
{97} normal block at 0x0000023FEF420E90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x0000023FEF41EF40, 16 bytes long.
 Data: <&#176;&#253;@&#239;?           > B0 FD 40 EF 3F 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000023FEF40FDB0, 40 bytes long.
 Data: <@&#239;A&#239;?     B&#239;?   > 40 EF 41 EF 3F 02 00 00 90 0E 42 EF 3F 02 00 00 
{74} normal block at 0x0000023FEF41E5E0, 16 bytes long.
 Data: < &#234; F&#246;           > 80 EA 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000023FEF41E9F0, 16 bytes long.
 Data: <@&#233; F&#246;           > 40 E9 15 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000023FEF41ED10, 16 bytes long.
 Data: <&#248;W F&#246;           > F8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000023FEF41E8B0, 16 bytes long.
 Data: <&#216;W F&#246;           > D8 57 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000023FEF41ED60, 16 bytes long.
 Data: <P  F&#246;           > 50 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023FEF41EF90, 16 bytes long.
 Data: <0  F&#246;           > 30 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023FEF41EEF0, 16 bytes long.
 Data: <&#224;  F&#246;           > E0 02 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023FEF41EC70, 16 bytes long.
 Data: <   F&#246;           > 10 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023FEF41E6D0, 16 bytes long.
 Data: <p  F&#246;           > 70 04 12 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023FEF41F080, 16 bytes long.
 Data: < &#192; F&#246;           > 18 C0 10 46 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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