Task 38582880

Name PFKFB3_A09_A37_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND9083_0
Workunit 31547114
Created 13 Dec 2025, 13:53:38 UTC
Sent 13 Dec 2025, 13:53:48 UTC
Report deadline 18 Dec 2025, 13:53:48 UTC
Received 13 Dec 2025, 20:01:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646261
Run time 4 hours 12 min 26 sec
CPU time 4 hours 12 min 26 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 796.85 MB
Peak swap size 13.17 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
16:56:24 (70764): wrapper (7.9.26016): starting
16:56:24 (70764): 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
16:56:26 (70764): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:56:26 (70764): 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
21:01:10 (70764): C:/Windows/system32/cmd.exe exited; CPU time 15146.500000
21:01:10 (70764): 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: 247432479 bytes.
Dumping objects ->
{3835514} normal block at 0x00000165E9B2F600, 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 0x00000165E9AE4B00, 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 0x00000165E9AE4E80, 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 0x00000165E9AE4A90, 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 0x00000165E9AE4A20, 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 0x00000165EB7C80E0, 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 0x00000165E9ADD860, 8 bytes long.
 Data: <   &#234;e   > 00 00 05 EA 65 01 00 00 
{3833961} normal block at 0x00000165E9ADDF40, 8 bytes long.
 Data: <0I&#133;&#235;e   > 30 49 85 EB 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000165E9AD0C90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000165E9AD2A00, 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 0x00000165E9AE58E0, 16 bytes long.
 Data: <Xc&#174;&#233;e           > 58 63 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000165E9AE5890, 16 bytes long.
 Data: <0c&#174;&#233;e           > 30 63 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000165E9ADF840, 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 0x00000165E9AE5F20, 16 bytes long.
 Data: < c&#174;&#233;e           > 08 63 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000165E9AE5250, 16 bytes long.
 Data: <&#224;b&#174;&#233;e           > E0 62 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000165E9AE52A0, 16 bytes long.
 Data: <&#184;b&#174;&#233;e           > B8 62 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000165E9AE57A0, 16 bytes long.
 Data: < b&#174;&#233;e           > 90 62 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000165E9AE4EF0, 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 0x00000165E9AE5DE0, 16 bytes long.
 Data: <  &#173;&#233;e           > 18 0A AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000165E9ADFD20, 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 0x00000165E9AE5A20, 16 bytes long.
 Data: <&#240;	&#173;&#233;e           > F0 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000165E9AE57F0, 16 bytes long.
 Data: <&#200;	&#173;&#233;e           > C8 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000165E9AE5E30, 16 bytes long.
 Data: <&#160;	&#173;&#233;e           > A0 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000165E9AE50C0, 16 bytes long.
 Data: <x	&#173;&#233;e           > 78 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000165E9AE5840, 16 bytes long.
 Data: <P	&#173;&#233;e           > 50 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000165E9AE5750, 16 bytes long.
 Data: <(	&#173;&#233;e           > 28 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000165E9ADFFC0, 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 0x00000165E9AE55C0, 16 bytes long.
 Data: < 	&#173;&#233;e           > 00 09 AD E9 65 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000165E9AD0900, 320 bytes long.
 Data: <&#192;U&#174;&#233;e   &#192;&#255;&#173;&#233;e   > C0 55 AE E9 65 01 00 00 C0 FF AD E9 65 01 00 00 
{276} normal block at 0x00000165E9AE5D90, 16 bytes long.
 Data: <pb&#174;&#233;e           > 70 62 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000165E9AE53E0, 16 bytes long.
 Data: <Hb&#174;&#233;e           > 48 62 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000165E9ADF960, 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 0x00000165E9AE5070, 16 bytes long.
 Data: < b&#174;&#233;e           > 20 62 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000165E9ADFF60, 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 0x00000165E9AE5B10, 16 bytes long.
 Data: <ha&#174;&#233;e           > 68 61 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000165E9AE5570, 16 bytes long.
 Data: <@a&#174;&#233;e           > 40 61 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000165E9AE5390, 16 bytes long.
 Data: < a&#174;&#233;e           > 18 61 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000165E9AE5700, 16 bytes long.
 Data: <&#240;`&#174;&#233;e           > F0 60 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000165E9AE5AC0, 16 bytes long.
 Data: <&#200;`&#174;&#233;e           > C8 60 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000165E9AE5D40, 16 bytes long.
 Data: <&#160;`&#174;&#233;e           > A0 60 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000165E9AE5520, 16 bytes long.
 Data: <&#192;L&#174;&#233;e           > C0 4C AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000165E9AE4CC0, 40 bytes long.
 Data: < U&#174;&#233;e   &#224; |&#235;e   > 20 55 AE E9 65 01 00 00 E0 80 7C EB 65 01 00 00 
{262} normal block at 0x00000165E9AE5A70, 16 bytes long.
 Data: < `&#174;&#233;e           > 80 60 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000165E9AE5CA0, 16 bytes long.
 Data: <X`&#174;&#233;e           > 58 60 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000165E9AE03E0, 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 0x00000165E9AE56B0, 16 bytes long.
 Data: <0`&#174;&#233;e           > 30 60 AE E9 65 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000165E9AE6030, 992 bytes long.
 Data: <&#176;V&#174;&#233;e   &#224; &#174;&#233;e   > B0 56 AE E9 65 01 00 00 E0 03 AE E9 65 01 00 00 
{94} normal block at 0x00000165E9AE0020, 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 0x00000165E9ADDF90, 16 bytes long.
 Data: < &#241;&#172;&#233;e           > 20 F1 AC E9 65 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000165E9ACF120, 40 bytes long.
 Data: < &#223;&#173;&#233;e     &#174;&#233;e   > 90 DF AD E9 65 01 00 00 20 00 AE E9 65 01 00 00 
{71} normal block at 0x00000165E9ADD810, 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 0x00000165E9ADE0D0, 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 0x00000165E9ADE030, 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 0x00000165E9ADD7C0, 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 0x00000165E9ADD770, 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 0x00000165E9ADE300, 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 0x00000165E9ADD6D0, 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 0x00000165E9ADDC20, 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 0x00000165E9ADD950, 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 0x00000165E9ADD720, 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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