Task 38585093

Name PFKFB3_A25_A05_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1993_1
Workunit 31547308
Created 18 Dec 2025, 19:48:55 UTC
Sent 18 Dec 2025, 19:48:56 UTC
Report deadline 23 Dec 2025, 19:48:56 UTC
Received 20 Dec 2025, 8:15:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625876
Run time 9 hours 49 min 42 sec
CPU time 9 hours 49 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.99 MB
Peak swap size 6.83 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:40:25 (24588): wrapper (7.9.26016): starting
23:40:25 (24588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
23:40:28 (24588): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:40:28 (24588): 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
09:13:25 (24588): C:/Windows/system32/cmd.exe exited; CPU time 35382.562500
09:13:25 (24588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 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: 572201575 bytes.
Dumping objects ->
{3835526} normal block at 0x00000146ABF20D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x00000146ABF20E60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x00000146ABF20920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x00000146ABF20AE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000146ABF20ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x00000146AC01C330, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835440} normal block at 0x00000146AA27D2C0, 200 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) : {3835437} normal block at 0x00000146AA27F020, 8 bytes long.
 Data: <  {&#170;F   > 00 00 7B AA 46 01 00 00 
{3834714} normal block at 0x00000146AA27C0B0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833977} normal block at 0x00000146AA27E2B0, 8 bytes long.
 Data: <&#176;&#227;&&#170;F   > B0 E3 26 AA 46 01 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x00000146AA271B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000146AA272AF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x00000146AA2870A0, 16 bytes long.
 Data: <( (&#170;F           > 28 7F 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000146AA2870F0, 16 bytes long.
 Data: <  (&#170;F           > 00 7F 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x00000146AA280AE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x00000146AA287000, 16 bytes long.
 Data: <&#216;~(&#170;F           > D8 7E 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x00000146AA286E70, 16 bytes long.
 Data: <&#176;~(&#170;F           > B0 7E 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000146AA2875F0, 16 bytes long.
 Data: < ~(&#170;F           > 88 7E 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000146AA287780, 16 bytes long.
 Data: <`~(&#170;F           > 60 7E 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000146AA2835E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x00000146AA287A00, 16 bytes long.
 Data: < &#255;&&#170;F           > 18 FF 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000146AA280CC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x00000146AA286D30, 16 bytes long.
 Data: <&#240;&#254;&&#170;F           > F0 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000146AA287910, 16 bytes long.
 Data: <&#200;&#254;&&#170;F           > C8 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000146AA287140, 16 bytes long.
 Data: <&#160;&#254;&&#170;F           > A0 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000146AA287690, 16 bytes long.
 Data: <x&#254;&&#170;F           > 78 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000146AA2875A0, 16 bytes long.
 Data: <P&#254;&&#170;F           > 50 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000146AA287B40, 16 bytes long.
 Data: <(&#254;&&#170;F           > 28 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000146AA280EA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x00000146AA2879B0, 16 bytes long.
 Data: < &#254;&&#170;F           > 00 FE 26 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000146AA26FE00, 320 bytes long.
 Data: <&#176;y(&#170;F   &#160; (&#170;F   > B0 79 28 AA 46 01 00 00 A0 0E 28 AA 46 01 00 00 
{284} normal block at 0x00000146AA286E20, 16 bytes long.
 Data: <@~(&#170;F           > 40 7E 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000146AA287550, 16 bytes long.
 Data: < ~(&#170;F           > 18 7E 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000146AA281080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x00000146AA2872D0, 16 bytes long.
 Data: <&#240;}(&#170;F           > F0 7D 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000146AA281140, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x00000146AA286FB0, 16 bytes long.
 Data: <8}(&#170;F           > 38 7D 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000146AA286C90, 16 bytes long.
 Data: < }(&#170;F           > 10 7D 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000146AA287370, 16 bytes long.
 Data: <&#232;|(&#170;F           > E8 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000146AA286EC0, 16 bytes long.
 Data: <&#192;|(&#170;F           > C0 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000146AA286F60, 16 bytes long.
 Data: < |(&#170;F           > 98 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000146AA2876E0, 16 bytes long.
 Data: <p|(&#170;F           > 70 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000146AA2877D0, 16 bytes long.
 Data: <&#240;1(&#170;F           > F0 31 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000146AA2831F0, 40 bytes long.
 Data: <&#208;w(&#170;F   0&#195; &#172;F   > D0 77 28 AA 46 01 00 00 30 C3 01 AC 46 01 00 00 
{270} normal block at 0x00000146AA287500, 16 bytes long.
 Data: <P|(&#170;F           > 50 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000146AA286DD0, 16 bytes long.
 Data: <(|(&#170;F           > 28 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000146AA280BA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x00000146AA286D80, 16 bytes long.
 Data: < |(&#170;F           > 00 7C 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000146AA287C00, 992 bytes long.
 Data: < m(&#170;F   &#160; (&#170;F   > 80 6D 28 AA 46 01 00 00 A0 0B 28 AA 46 01 00 00 
{102} normal block at 0x00000146AA281020, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x00000146AA27E300, 16 bytes long.
 Data: < 5(&#170;F           > 00 35 28 AA 46 01 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x00000146AA283500, 40 bytes long.
 Data: < &#227;'&#170;F     (&#170;F   > 00 E3 27 AA 46 01 00 00 20 10 28 AA 46 01 00 00 
{79} normal block at 0x00000146AA27E710, 16 bytes long.
 Data: < &#234; `&#246;           > 80 EA 12 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000146AA27E760, 16 bytes long.
 Data: <@&#233; `&#246;           > 40 E9 12 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000146AA27F200, 16 bytes long.
 Data: <&#248;W `&#246;           > F8 57 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000146AA27ED50, 16 bytes long.
 Data: <&#216;W `&#246;           > D8 57 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x00000146AA27E670, 16 bytes long.
 Data: <P  `&#246;           > 50 04 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x00000146AA27ED00, 16 bytes long.
 Data: <0  `&#246;           > 30 04 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x00000146AA27E9E0, 16 bytes long.
 Data: <&#224;  `&#246;           > E0 02 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000146AA27E940, 16 bytes long.
 Data: <   `&#246;           > 10 04 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000146AA27EF30, 16 bytes long.
 Data: <p  `&#246;           > 70 04 0F 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000146AA27E8F0, 16 bytes long.
 Data: < &#192; `&#246;           > 18 C0 0D 60 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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