Task 38583523

Name PFKFB3_A39_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND7400_0
Workunit 31547632
Created 14 Dec 2025, 7:44:55 UTC
Sent 14 Dec 2025, 7:44:59 UTC
Report deadline 19 Dec 2025, 7:44:59 UTC
Received 17 Dec 2025, 21:00:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638780
Run time 6 hours 53 min 36 sec
CPU time 6 hours 39 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,121.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 785.31 MB
Peak swap size 11.48 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:41:56 (8484): wrapper (7.9.26016): starting
06:41:56 (8484): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A10_0.pdb
QB_A39_A10_0.xml
QB_A39_A10_equil.pdb
QB_A39_A10.inpcrd
QB_A39_A10_input.yaml
QB_A39_A10_mdlambda.pdb
QB_A39_A10_min.pdb
QB_A39_A10_npt.pdb
QB_A39_A10.pdb
QB_A39_A10.prmtop
QB_A39_A10_sys.xml
QB_A39_A10_therm.pdb
run.bat
run.sh
06:41:57 (8484): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:41:57 (8484): 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
13:34:59 (8484): C:/Windows/system32/cmd.exe exited; CPU time 23974.437500
13:34:59 (8484): 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: 380063401 bytes.
Dumping objects ->
{3835320} normal block at 0x00000188F277E530, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835309} normal block at 0x00000188F0A44550, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x00000188F0A44A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835287} normal block at 0x00000188F0A448D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x00000188F0A44470, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835245} normal block at 0x00000188F27F3C80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x00000188F280D6C0, 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) : {3835231} normal block at 0x00000188F0A3D5B0, 8 bytes long.
 Data: <  &#159;&#240;    > 00 00 9F F0 88 01 00 00 
{3834590} normal block at 0x00000188F280E060, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000188F0A3CC50, 8 bytes long.
 Data: <&#240;K&#133;&#242;    > F0 4B 85 F2 88 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000188F0A30F00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000188F0A32220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000188F0A450C0, 16 bytes long.
 Data: < b&#164;&#240;            > 18 62 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000188F0A457A0, 16 bytes long.
 Data: <&#240;a&#164;&#240;            > F0 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000188F0A40FA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000188F0A45020, 16 bytes long.
 Data: <&#200;a&#164;&#240;            > C8 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000188F0A45E80, 16 bytes long.
 Data: <&#160;a&#164;&#240;            > A0 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000188F0A44F30, 16 bytes long.
 Data: <xa&#164;&#240;            > 78 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000188F0A45E30, 16 bytes long.
 Data: <Pa&#164;&#240;            > 50 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000188F0A44860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000188F0A454D0, 16 bytes long.
 Data: < &#178;&#162;&#240;            > 88 B2 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000188F0A40DC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000188F0A45890, 16 bytes long.
 Data: <`&#178;&#162;&#240;            > 60 B2 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000188F0A45CF0, 16 bytes long.
 Data: <8&#178;&#162;&#240;            > 38 B2 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000188F0A45C50, 16 bytes long.
 Data: < &#178;&#162;&#240;            > 10 B2 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000188F0A45480, 16 bytes long.
 Data: <&#232;&#177;&#162;&#240;            > E8 B1 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000188F0A45CA0, 16 bytes long.
 Data: <&#192;&#177;&#162;&#240;            > C0 B1 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000188F0A45070, 16 bytes long.
 Data: < &#177;&#162;&#240;            > 98 B1 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000188F0A40F40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000188F0A45430, 16 bytes long.
 Data: <p&#177;&#162;&#240;            > 70 B1 A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000188F0A2B170, 320 bytes long.
 Data: <0T&#164;&#240;    @ &#164;&#240;    > 30 54 A4 F0 88 01 00 00 40 0F A4 F0 88 01 00 00 
{273} normal block at 0x00000188F0A45390, 16 bytes long.
 Data: <0a&#164;&#240;            > 30 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000188F0A457F0, 16 bytes long.
 Data: < a&#164;&#240;            > 08 61 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000188F0A409A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000188F0A44FD0, 16 bytes long.
 Data: <&#224;`&#164;&#240;            > E0 60 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000188F0A40700, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000188F0A45110, 16 bytes long.
 Data: <(`&#164;&#240;            > 28 60 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000188F0A45DE0, 16 bytes long.
 Data: < `&#164;&#240;            > 00 60 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000188F0A45B10, 16 bytes long.
 Data: <&#216;_&#164;&#240;            > D8 5F A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000188F0A45AC0, 16 bytes long.
 Data: <&#176;_&#164;&#240;            > B0 5F A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000188F0A452F0, 16 bytes long.
 Data: < _&#164;&#240;            > 88 5F A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000188F0A45C00, 16 bytes long.
 Data: <`_&#164;&#240;            > 60 5F A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000188F0A45A70, 16 bytes long.
 Data: <@I&#164;&#240;            > 40 49 A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000188F0A44940, 40 bytes long.
 Data: <pZ&#164;&#240;     < &#242;    > 70 5A A4 F0 88 01 00 00 80 3C 7F F2 88 01 00 00 
{259} normal block at 0x00000188F0A45570, 16 bytes long.
 Data: <@_&#164;&#240;            > 40 5F A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000188F0A45A20, 16 bytes long.
 Data: < _&#164;&#240;            > 18 5F A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000188F0A404C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000188F0A459D0, 16 bytes long.
 Data: <&#240;^&#164;&#240;            > F0 5E A4 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000188F0A45EF0, 992 bytes long.
 Data: <&#208;Y&#164;&#240;    &#192; &#164;&#240;    > D0 59 A4 F0 88 01 00 00 C0 04 A4 F0 88 01 00 00 
{91} normal block at 0x00000188F0A40400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000188F0A3D830, 16 bytes long.
 Data: <&#160;&#235;&#162;&#240;            > A0 EB A2 F0 88 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000188F0A2EBA0, 40 bytes long.
 Data: <0&#216;&#163;&#240;      &#164;&#240;    > 30 D8 A3 F0 88 01 00 00 00 04 A4 F0 88 01 00 00 
{68} normal block at 0x00000188F0A3D0B0, 16 bytes long.
 Data: < &#234; &#151;&#246;           > 80 EA 02 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000188F0A3DB50, 16 bytes long.
 Data: <@&#233; &#151;&#246;           > 40 E9 02 97 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000188F0A3CED0, 16 bytes long.
 Data: <&#248;W&#255;&#150;&#246;           > F8 57 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000188F0A3D600, 16 bytes long.
 Data: <&#216;W&#255;&#150;&#246;           > D8 57 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000188F0A3D6F0, 16 bytes long.
 Data: <P &#255;&#150;&#246;           > 50 04 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000188F0A3DA10, 16 bytes long.
 Data: <0 &#255;&#150;&#246;           > 30 04 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000188F0A3CCA0, 16 bytes long.
 Data: <&#224; &#255;&#150;&#246;           > E0 02 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000188F0A3CE80, 16 bytes long.
 Data: <  &#255;&#150;&#246;           > 10 04 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000188F0A3D010, 16 bytes long.
 Data: <p &#255;&#150;&#246;           > 70 04 FF 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000188F0A3D9C0, 16 bytes long.
 Data: < &#192;&#253;&#150;&#246;           > 18 C0 FD 96 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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