Task 38583128

Name PFKFB3_A09_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND9083_0
Workunit 31547317
Created 13 Dec 2025, 20:01:49 UTC
Sent 13 Dec 2025, 20:01:52 UTC
Report deadline 18 Dec 2025, 20:01:52 UTC
Received 14 Dec 2025, 0:07:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 4 hours 5 min 18 sec
CPU time 4 hours 11 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 39,046.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.16 MB
Peak swap size 13.17 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:03:00 (227276): wrapper (7.9.26016): starting
21:03:00 (227276): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
21:03:01 (227276): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:03:01 (227276): 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
01:06:43 (227276): C:/Windows/system32/cmd.exe exited; CPU time 15080.031250
01:06:43 (227276): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 246329599 bytes.
Dumping objects ->
{3835514} normal block at 0x0000020AA253F6E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835503} normal block at 0x0000020AA24F4D30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835492} normal block at 0x0000020AA24F4CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835481} normal block at 0x0000020AA24F4C50, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x0000020AA24F4BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835439} normal block at 0x0000020AA41A3F60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835426} normal block at 0x0000020AA24ED6D0, 8 bytes long.
 Data: <  G&#162;    > 00 00 47 A2 0A 02 00 00 
{3833961} normal block at 0x0000020AA24EDB80, 8 bytes long.
 Data: <0I#&#164;    > 30 49 23 A4 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000020AA24E1050, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020AA24E26A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000020AA24F5AC0, 16 bytes long.
 Data: <XcO&#162;            > 58 63 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020AA24F53E0, 16 bytes long.
 Data: <0cO&#162;            > 30 63 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020AA24EFA80, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000020AA24F5E80, 16 bytes long.
 Data: < cO&#162;            > 08 63 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020AA24F52A0, 16 bytes long.
 Data: <&#224;bO&#162;            > E0 62 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020AA24F5660, 16 bytes long.
 Data: <&#184;bO&#162;            > B8 62 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020AA24F5480, 16 bytes long.
 Data: < bO&#162;            > 90 62 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020AA24F4A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000020AA24F5A70, 16 bytes long.
 Data: <  N&#162;            > 18 0A 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020AA24EF8A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000020AA24F5A20, 16 bytes long.
 Data: <&#240;	N&#162;            > F0 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020AA24F5E30, 16 bytes long.
 Data: <&#200;	N&#162;            > C8 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AA24F5430, 16 bytes long.
 Data: <&#160;	N&#162;            > A0 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020AA24F59D0, 16 bytes long.
 Data: <x	N&#162;            > 78 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AA24F5D40, 16 bytes long.
 Data: <P	N&#162;            > 50 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AA24F5840, 16 bytes long.
 Data: <(	N&#162;            > 28 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020AA24EF7E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000020AA24F5C50, 16 bytes long.
 Data: < 	N&#162;            > 00 09 4E A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020AA24E0900, 320 bytes long.
 Data: <P\O&#162;    &#224;&#247;N&#162;    > 50 5C 4F A2 0A 02 00 00 E0 F7 4E A2 0A 02 00 00 
{276} normal block at 0x0000020AA24F5980, 16 bytes long.
 Data: <pbO&#162;            > 70 62 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020AA24F5CF0, 16 bytes long.
 Data: <HbO&#162;            > 48 62 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020AA24EFD20, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000020AA24F5160, 16 bytes long.
 Data: < bO&#162;            > 20 62 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020AA24F05C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000020AA24F5930, 16 bytes long.
 Data: <haO&#162;            > 68 61 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020AA24F5D90, 16 bytes long.
 Data: <@aO&#162;            > 40 61 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020AA24F5DE0, 16 bytes long.
 Data: < aO&#162;            > 18 61 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020AA24F57F0, 16 bytes long.
 Data: <&#240;`O&#162;            > F0 60 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AA24F57A0, 16 bytes long.
 Data: <&#200;`O&#162;            > C8 60 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020AA24F58E0, 16 bytes long.
 Data: <&#160;`O&#162;            > A0 60 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020AA24F5700, 16 bytes long.
 Data: <`HO&#162;            > 60 48 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020AA24F4860, 40 bytes long.
 Data: < WO&#162;    `? &#164;    > 00 57 4F A2 0A 02 00 00 60 3F 1A A4 0A 02 00 00 
{262} normal block at 0x0000020AA24F5520, 16 bytes long.
 Data: < `O&#162;            > 80 60 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020AA24F5890, 16 bytes long.
 Data: <X`O&#162;            > 58 60 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020AA24EFB40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000020AA24F5250, 16 bytes long.
 Data: <0`O&#162;            > 30 60 4F A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020AA24F6030, 992 bytes long.
 Data: <PRO&#162;    @&#251;N&#162;    > 50 52 4F A2 0A 02 00 00 40 FB 4E A2 0A 02 00 00 
{94} normal block at 0x0000020AA24EFC00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000020AA24EE300, 16 bytes long.
 Data: < &#241;M&#162;            > 20 F1 4D A2 0A 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000020AA24DF120, 40 bytes long.
 Data: < &#227;N&#162;     &#252;N&#162;    > 00 E3 4E A2 0A 02 00 00 00 FC 4E A2 0A 02 00 00 
{71} normal block at 0x0000020AA24ED950, 16 bytes long.
 Data: < &#234; %&#247;           > 80 EA 20 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020AA24EE260, 16 bytes long.
 Data: <@&#233; %&#247;           > 40 E9 20 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020AA24EE440, 16 bytes long.
 Data: <&#248;W %&#247;           > F8 57 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020AA24EE210, 16 bytes long.
 Data: <&#216;W %&#247;           > D8 57 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020AA24ED680, 16 bytes long.
 Data: <P  %&#247;           > 50 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020AA24EDD10, 16 bytes long.
 Data: <0  %&#247;           > 30 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020AA24ED8B0, 16 bytes long.
 Data: <&#224;  %&#247;           > E0 02 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020AA24EE2B0, 16 bytes long.
 Data: <   %&#247;           > 10 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020AA24EDCC0, 16 bytes long.
 Data: <p  %&#247;           > 70 04 1D 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020AA24EE120, 16 bytes long.
 Data: < &#192; %&#247;           > 18 C0 1B 25 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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