Task 38581017

Name PFKFB3_A03_A29_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6649_0
Workunit 31545543
Created 12 Dec 2025, 10:30:36 UTC
Sent 12 Dec 2025, 10:30:42 UTC
Report deadline 17 Dec 2025, 10:30:42 UTC
Received 13 Dec 2025, 6:25:40 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631657
Run time 6 hours 3 min 52 sec
CPU time 6 hours 3 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,070.88 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 787.23 MB
Peak swap size 11.53 GB
Peak disk usage 4.61 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
04:38:33 (36020): wrapper (7.9.26016): starting
04:38:33 (36020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A29_0.pdb
QB_A03_A29_0.xml
QB_A03_A29_equil.pdb
QB_A03_A29.inpcrd
QB_A03_A29_input.yaml
QB_A03_A29_mdlambda.pdb
QB_A03_A29_min.pdb
QB_A03_A29_npt.pdb
QB_A03_A29.pdb
QB_A03_A29.prmtop
QB_A03_A29_sys.xml
QB_A03_A29_therm.pdb
run.bat
run.sh
04:38:35 (36020): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:35 (36020): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835195} normal block at 0x000001D6AED6D650, 8 bytes long.
 Data: <  /     > 00 00 2F AF D6 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000001D6AED5D900, 1080 bytes long.
 Data: < o              > D4 6F 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D6AED61340, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
10:57:30 (32304): wrapper (7.9.26016): starting
10:57:30 (32304): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x0000027A7863F510, 8 bytes long.
 Data: <   xz   > 00 00 B0 78 7A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x0000027A786467A0, 1080 bytes long.
 Data: < 5              > CC 35 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027A78631AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:07:23 (7508): wrapper (7.9.26016): starting
11:07:23 (7508): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x000001DD76A3EAF0, 8 bytes long.
 Data: <   v    > 00 00 ED 76 DD 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x000001DD76A45A30, 1080 bytes long.
 Data: <                > EC A3 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001DD76A31E80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
16:29:45 (40280): wrapper (7.9.26016): starting
16:29:45 (40280): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x0000021A174BE0E0, 8 bytes long.
 Data: <  G     > 00 00 47 17 1A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x0000021A192E48B0, 1080 bytes long.
 Data: <                > C8 AF 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021A174B0F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:00:43 (13268): wrapper (7.9.26016): starting
19:00:43 (13268): 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\0\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849878} normal block at 0x00000237EF1BD1E0, 8 bytes long.
 Data: <    7   > 00 00 16 EF 37 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848641} normal block at 0x00000237F0F84770, 1080 bytes long.
 Data: <<               > 3C 18 00 00 CD CD CD CD 20 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000237EF1B1DD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:55:16 (4252): wrapper (7.9.26016): starting
21:55:16 (4252): 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\0\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
00:14:05 (4252): C:/Windows/system32/cmd.exe exited; CPU time 8250.531250
00:14:05 (4252): 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: 176489804 bytes.
Dumping objects ->
{3849966} normal block at 0x0000023D7871D5E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849955} normal block at 0x0000023D76A752B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849944} normal block at 0x0000023D76A751D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849933} normal block at 0x0000023D76A750F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849922} normal block at 0x0000023D76A75080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849891} normal block at 0x0000023D7876BAF0, 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) : {3849878} normal block at 0x0000023D76A6DE50, 8 bytes long.
 Data: <  &#230;v=   > 00 00 E6 76 3D 02 00 00 
{3848642} normal block at 0x0000023D76A6DDB0, 8 bytes long.
 Data: <PP|x=   > 50 50 7C 78 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023D76A60780, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D76A624F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023D76A75EA0, 16 bytes long.
 Data: < o&#167;v=           > 08 6F A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023D76A763F0, 16 bytes long.
 Data: <&#224;n&#167;v=           > E0 6E A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D76A6FB70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023D76A75EF0, 16 bytes long.
 Data: <&#184;n&#167;v=           > B8 6E A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D76A765D0, 16 bytes long.
 Data: < n&#167;v=           > 90 6E A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D76A762B0, 16 bytes long.
 Data: <hn&#167;v=           > 68 6E A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D76A75C20, 16 bytes long.
 Data: <@n&#167;v=           > 40 6E A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D76A75710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023D76A767B0, 16 bytes long.
 Data: <&#168; &#166;v=           > A8 17 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D76A6FE70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023D76A76580, 16 bytes long.
 Data: <  &#166;v=           > 80 17 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D76A76B70, 16 bytes long.
 Data: <X &#166;v=           > 58 17 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D76A75E50, 16 bytes long.
 Data: <0 &#166;v=           > 30 17 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D76A769E0, 16 bytes long.
 Data: <  &#166;v=           > 08 17 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D76A76B20, 16 bytes long.
 Data: <&#224; &#166;v=           > E0 16 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D76A76120, 16 bytes long.
 Data: <&#184; &#166;v=           > B8 16 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D76A6FB10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023D76A76210, 16 bytes long.
 Data: <  &#166;v=           > 90 16 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D76A61690, 320 bytes long.
 Data: < b&#167;v=    &#251;&#166;v=   > 10 62 A7 76 3D 02 00 00 10 FB A6 76 3D 02 00 00 
{275} normal block at 0x0000023D76A768F0, 16 bytes long.
 Data: < n&#167;v=           > 20 6E A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D76A75D60, 16 bytes long.
 Data: <&#248;m&#167;v=           > F8 6D A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D76A705F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023D76A75D10, 16 bytes long.
 Data: <&#208;m&#167;v=           > D0 6D A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D76A6FE10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023D76A763A0, 16 bytes long.
 Data: < m&#167;v=           > 18 6D A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D76A76670, 16 bytes long.
 Data: <&#240;l&#167;v=           > F0 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D76A76030, 16 bytes long.
 Data: <&#200;l&#167;v=           > C8 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D76A76260, 16 bytes long.
 Data: <&#160;l&#167;v=           > A0 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D76A76AD0, 16 bytes long.
 Data: <xl&#167;v=           > 78 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D76A76300, 16 bytes long.
 Data: <Pl&#167;v=           > 50 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D76A76A80, 16 bytes long.
 Data: <pT&#167;v=           > 70 54 A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D76A75470, 40 bytes long.
 Data: < j&#167;v=   &#240;&#186;vx=   > 80 6A A7 76 3D 02 00 00 F0 BA 76 78 3D 02 00 00 
{261} normal block at 0x0000023D76A760D0, 16 bytes long.
 Data: <0l&#167;v=           > 30 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D76A761C0, 16 bytes long.
 Data: < l&#167;v=           > 08 6C A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D76A6FDB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023D76A75C70, 16 bytes long.
 Data: <&#224;k&#167;v=           > E0 6B A7 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023D76A76BE0, 992 bytes long.
 Data: <p\&#167;v=   &#176;&#253;&#166;v=   > 70 5C A7 76 3D 02 00 00 B0 FD A6 76 3D 02 00 00 
{93} normal block at 0x0000023D76A70410, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023D76A6D400, 16 bytes long.
 Data: <&#224; &#166;v=           > E0 00 A6 76 3D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023D76A600E0, 40 bytes long.
 Data: < &#212;&#166;v=     &#167;v=   > 00 D4 A6 76 3D 02 00 00 10 04 A7 76 3D 02 00 00 
{70} normal block at 0x0000023D76A6DEF0, 16 bytes long.
 Data: < &#234;K&#191;&#246;           > 80 EA 4B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D76A6E170, 16 bytes long.
 Data: <@&#233;K&#191;&#246;           > 40 E9 4B BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D76A6E0D0, 16 bytes long.
 Data: <&#248;WH&#191;&#246;           > F8 57 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D76A6DEA0, 16 bytes long.
 Data: <&#216;WH&#191;&#246;           > D8 57 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D76A6E350, 16 bytes long.
 Data: <P H&#191;&#246;           > 50 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D76A6D900, 16 bytes long.
 Data: <0 H&#191;&#246;           > 30 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D76A6D680, 16 bytes long.
 Data: <&#224; H&#191;&#246;           > E0 02 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D76A6DAE0, 16 bytes long.
 Data: <  H&#191;&#246;           > 10 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D76A6D540, 16 bytes long.
 Data: <p H&#191;&#246;           > 70 04 48 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D76A6D860, 16 bytes long.
 Data: < &#192;F&#191;&#246;           > 18 C0 46 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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