Task 38582898

Name	PFKFB3_A26_A11_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4967_0
Workunit	31547131
Created	13 Dec 2025, 14:27:01 UTC
Sent	13 Dec 2025, 14:27:05 UTC
Report deadline	18 Dec 2025, 14:27:05 UTC
Received	14 Dec 2025, 14:13:32 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	630657
Run time	6 hours 6 min 10 sec
CPU time	5 hours 55 min 58 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	52,230.29 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	803.11 MB
Peak swap size	13.17 GB
Peak disk usage	4.76 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
20:06:04 (24980): wrapper (7.9.26016): starting
20:06:04 (24980): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11_equil.pdb
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11_mdlambda.pdb
QB_A26_A11_min.pdb
QB_A26_A11_npt.pdb
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
QB_A26_A11_therm.pdb
run.bat
run.sh
20:06:06 (24980): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:06:06 (24980): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835558} normal block at 0x000001E11B95DCC0, 8 bytes long.
 Data: <        > 00 00 8E 1B E1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001E11B94DC80, 1080 bytes long.
 Data: <                > 98 9A 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001E11B951B80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
22:43:45 (40160): wrapper (7.9.26016): starting
22:43:45 (40160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850241} normal block at 0x0000019DE4D5E340, 8 bytes long.
 Data: <  <     > 00 00 3C E5 9D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x0000019DE6B659A0, 1080 bytes long.
 Data: <                > AC 89 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000019DE4D51020, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:02:24 (35600): wrapper (7.9.26016): starting
23:02:24 (35600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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
02:26:52 (35600): C:/Windows/system32/cmd.exe exited; CPU time 11974.421875
02:26:52 (35600): 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: 268021486 bytes.
Dumping objects ->
{3850329} normal block at 0x0000024695290930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850318} normal block at 0x0000024695290BD0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850307} normal block at 0x0000024695290690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850296} normal block at 0x0000024695290CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3850285} normal block at 0x0000024695290C40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3850254} normal block at 0x000002469523DB10, 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) : {3850241} normal block at 0x000002469342DC20, 8 bytes long.
 Data: <  ?&#147;F   > 00 00 3F 93 46 02 00 00 
{3848650} normal block at 0x000002469342D770, 8 bytes long.
 Data: <@ )&#149;F   > 40 13 29 95 46 02 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000024693421B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000002469341CD10, 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 0x0000024693436070, 16 bytes long.
 Data: <&#216;kC&#147;F           > D8 6B 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000024693435C10, 16 bytes long.
 Data: <&#176;kC&#147;F           > B0 6B 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000024693430190, 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 0x0000024693435A30, 16 bytes long.
 Data: < kC&#147;F           > 88 6B 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000024693435BC0, 16 bytes long.
 Data: <`kC&#147;F           > 60 6B 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000246934359E0, 16 bytes long.
 Data: <8kC&#147;F           > 38 6B 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000024693435F80, 16 bytes long.
 Data: < kC&#147;F           > 10 6B 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000024693434100, 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 0x0000024693436700, 16 bytes long.
 Data: <8 B&#147;F           > 38 16 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002469342F6B0, 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 0x0000024693436390, 16 bytes long.
 Data: <  B&#147;F           > 10 16 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000024693436340, 16 bytes long.
 Data: <&#232; B&#147;F           > E8 15 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000024693436200, 16 bytes long.
 Data: <&#192; B&#147;F           > C0 15 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000024693435E90, 16 bytes long.
 Data: <  B&#147;F           > 98 15 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000024693435D00, 16 bytes long.
 Data: <p B&#147;F           > 70 15 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000246934367F0, 16 bytes long.
 Data: <H B&#147;F           > 48 15 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002469342FE90, 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 0x00000246934361B0, 16 bytes long.
 Data: <  B&#147;F           > 20 15 42 93 46 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000024693421520, 320 bytes long.
 Data: <&#176;aC&#147;F    &#254;B&#147;F   > B0 61 43 93 46 02 00 00 90 FE 42 93 46 02 00 00 
{279} normal block at 0x0000024693435940, 16 bytes long.
 Data: <&#240;jC&#147;F           > F0 6A 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000024693435A80, 16 bytes long.
 Data: <&#200;jC&#147;F           > C8 6A 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002469342F5F0, 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 0x00000246934358F0, 16 bytes long.
 Data: <&#160;jC&#147;F           > A0 6A 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000246934300D0, 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 0x0000024693435B70, 16 bytes long.
 Data: <&#232;iC&#147;F           > E8 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000246934366B0, 16 bytes long.
 Data: <&#192;iC&#147;F           > C0 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000246934364D0, 16 bytes long.
 Data: < iC&#147;F           > 98 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000246934360C0, 16 bytes long.
 Data: <piC&#147;F           > 70 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000024693436160, 16 bytes long.
 Data: <HiC&#147;F           > 48 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000024693436840, 16 bytes long.
 Data: < iC&#147;F           > 20 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000024693435FD0, 16 bytes long.
 Data: <@?C&#147;F           > 40 3F 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000024693433F40, 40 bytes long.
 Data: <&#208;_C&#147;F    &#219;#&#149;F   > D0 5F 43 93 46 02 00 00 10 DB 23 95 46 02 00 00 
{265} normal block at 0x0000024693436110, 16 bytes long.
 Data: < iC&#147;F           > 00 69 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000024693435D50, 16 bytes long.
 Data: <&#216;hC&#147;F           > D8 68 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002469342FF50, 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 0x0000024693435990, 16 bytes long.
 Data: <&#176;hC&#147;F           > B0 68 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000246934368B0, 992 bytes long.
 Data: < YC&#147;F   P&#255;B&#147;F   > 90 59 43 93 46 02 00 00 50 FF 42 93 46 02 00 00 
{97} normal block at 0x0000024693430370, 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 0x000002469342D3B0, 16 bytes long.
 Data: <&#176;?C&#147;F           > B0 3F 43 93 46 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x0000024693433FB0, 40 bytes long.
 Data: <&#176;&#211;B&#147;F   p C&#147;F   > B0 D3 42 93 46 02 00 00 70 03 43 93 46 02 00 00 
{74} normal block at 0x000002469342D8B0, 16 bytes long.
 Data: < &#234;&#253;Y&#246;           > 80 EA FD 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002469342D720, 16 bytes long.
 Data: <@&#233;&#253;Y&#246;           > 40 E9 FD 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002469342E030, 16 bytes long.
 Data: <&#248;W&#250;Y&#246;           > F8 57 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002469342DFE0, 16 bytes long.
 Data: <&#216;W&#250;Y&#246;           > D8 57 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002469342DB30, 16 bytes long.
 Data: <P &#250;Y&#246;           > 50 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002469342D220, 16 bytes long.
 Data: <0 &#250;Y&#246;           > 30 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002469342DBD0, 16 bytes long.
 Data: <&#224; &#250;Y&#246;           > E0 02 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002469342D9A0, 16 bytes long.
 Data: <  &#250;Y&#246;           > 10 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002469342DF90, 16 bytes long.
 Data: <p &#250;Y&#246;           > 70 04 FA 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002469342DF40, 16 bytes long.
 Data: < &#192;&#248;Y&#246;           > 18 C0 F8 59 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>