Task 38582303

Name PFKFB3_A13_A30_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7527_1
Workunit 31545621
Created 13 Dec 2025, 1:21:02 UTC
Sent 13 Dec 2025, 1:21:06 UTC
Report deadline 18 Dec 2025, 1:21:06 UTC
Received 13 Dec 2025, 13:05:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 586444
Run time 9 hours 57 min 7 sec
CPU time 9 hours 12 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,481.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.70 MB
Peak swap size 5.47 GB
Peak disk usage 5.02 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
17:27:08 (26884): wrapper (7.9.26016): starting
17:27:08 (26884): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
17:27:11 (26884): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:27:11 (26884): 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) : {3835188} normal block at 0x000002511A4FDD20, 8 bytes long.
 Data: <  J Q   > 00 00 4A 1A 51 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000002511C0D5E60, 1080 bytes long.
 Data: < j      4       > 9C 6A 00 00 CD CD CD CD 34 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002511A4F1A80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:44:33 (23908): wrapper (7.9.26016): starting
19:44:33 (23908): 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) : {3849871} normal block at 0x000002033864DAA0, 8 bytes long.
 Data: <   8    > 00 00 B6 38 03 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000002033A4AB540, 1080 bytes long.
 Data: < g              > B4 67 00 00 CD CD CD CD 9C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020338640E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
21:03:06 (5052): wrapper (7.9.26016): starting
21:03:06 (5052): 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) : {3849871} normal block at 0x000001A24EE9E1F0, 8 bytes long.
 Data: <  <O    > 00 00 3C 4F A2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001A24EE8DBE0, 1080 bytes long.
 Data: <x*              > 78 2A 00 00 CD CD CD CD AC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001A24EE91610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
03:45:07 (27276): wrapper (7.9.26016): starting
03:45:07 (27276): 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) : {3849871} normal block at 0x000001D0CCB9E2E0, 8 bytes long.
 Data: <        > 00 00 20 CD D0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3848649} normal block at 0x000001D0CCB8DBE0, 1080 bytes long.
 Data: <Lc              > 4C 63 00 00 CD CD CD CD 08 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D0CCB91750, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
04:27:51 (28276): wrapper (7.9.26016): starting
04:27:51 (28276): 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
04:34:36 (28276): C:/Windows/system32/cmd.exe exited; CPU time 249.625000
04:34:36 (28276): 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: 8185022 bytes.
Dumping objects ->
{3849959} normal block at 0x000001CE3003D260, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849948} normal block at 0x000001CE2E445690, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849937} normal block at 0x000001CE2E445620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849926} normal block at 0x000001CE2E445A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849915} normal block at 0x000001CE2E445AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849884} normal block at 0x000001CE30084740, 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) : {3849871} normal block at 0x000001CE2E43DA20, 8 bytes long.
 Data: <  @.&#206;   > 00 00 40 2E CE 01 00 00 
{3848650} normal block at 0x000001CE2E43D9D0, 8 bytes long.
 Data: <&#224;&#219;B.&#206;   > E0 DB 42 2E CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CE2E431890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CE2E431FA0, 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 0x000001CE2E446800, 16 bytes long.
 Data: <&#168;tD.&#206;           > A8 74 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE2E446300, 16 bytes long.
 Data: < tD.&#206;           > 80 74 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CE2E43FCF0, 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 0x000001CE2E446260, 16 bytes long.
 Data: <XtD.&#206;           > 58 74 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE2E4466C0, 16 bytes long.
 Data: <0tD.&#206;           > 30 74 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE2E446580, 16 bytes long.
 Data: < tD.&#206;           > 08 74 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE2E446AD0, 16 bytes long.
 Data: <&#224;sD.&#206;           > E0 73 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE2E445700, 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 0x000001CE2E446210, 16 bytes long.
 Data: <  C.&#206;           > 18 0C 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE2E440470, 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 0x000001CE2E446530, 16 bytes long.
 Data: <&#240; C.&#206;           > F0 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE2E446760, 16 bytes long.
 Data: <&#200; C.&#206;           > C8 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE2E446D50, 16 bytes long.
 Data: <&#160; C.&#206;           > A0 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE2E4462B0, 16 bytes long.
 Data: <x C.&#206;           > 78 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE2E446A30, 16 bytes long.
 Data: <P C.&#206;           > 50 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE2E446EE0, 16 bytes long.
 Data: <( C.&#206;           > 28 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE2E43FC90, 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 0x000001CE2E446710, 16 bytes long.
 Data: <  C.&#206;           > 00 0B 43 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE2E430B00, 320 bytes long.
 Data: < gD.&#206;    &#252;C.&#206;   > 10 67 44 2E CE 01 00 00 90 FC 43 2E CE 01 00 00 
{279} normal block at 0x000001CE2E447110, 16 bytes long.
 Data: <&#192;sD.&#206;           > C0 73 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE2E447070, 16 bytes long.
 Data: < sD.&#206;           > 98 73 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE2E440590, 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 0x000001CE2E4463A0, 16 bytes long.
 Data: <psD.&#206;           > 70 73 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE2E43FED0, 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 0x000001CE2E446F30, 16 bytes long.
 Data: <&#184;rD.&#206;           > B8 72 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE2E446A80, 16 bytes long.
 Data: < rD.&#206;           > 90 72 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE2E446670, 16 bytes long.
 Data: <hrD.&#206;           > 68 72 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE2E4461C0, 16 bytes long.
 Data: <@rD.&#206;           > 40 72 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE2E446BC0, 16 bytes long.
 Data: < rD.&#206;           > 18 72 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE2E4469E0, 16 bytes long.
 Data: <&#240;qD.&#206;           > F0 71 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE2E4468A0, 16 bytes long.
 Data: <0YD.&#206;           > 30 59 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE2E445930, 40 bytes long.
 Data: <&#160;hD.&#206;   @G 0&#206;   > A0 68 44 2E CE 01 00 00 40 47 08 30 CE 01 00 00 
{265} normal block at 0x000001CE2E446E90, 16 bytes long.
 Data: <&#208;qD.&#206;           > D0 71 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE2E446FD0, 16 bytes long.
 Data: <&#168;qD.&#206;           > A8 71 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE2E440AD0, 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 0x000001CE2E4464E0, 16 bytes long.
 Data: < qD.&#206;           > 80 71 44 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE2E447180, 992 bytes long.
 Data: <&#224;dD.&#206;   &#208; D.&#206;   > E0 64 44 2E CE 01 00 00 D0 0A 44 2E CE 01 00 00 
{97} normal block at 0x000001CE2E43FC30, 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 0x000001CE2E43E650, 16 bytes long.
 Data: <&#208;&#233;B.&#206;           > D0 E9 42 2E CE 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CE2E42E9D0, 40 bytes long.
 Data: <P&#230;C.&#206;   0&#252;C.&#206;   > 50 E6 43 2E CE 01 00 00 30 FC 43 2E CE 01 00 00 
{74} normal block at 0x000001CE2E43DDE0, 16 bytes long.
 Data: < &#234;m&#200;&#247;           > 80 EA 6D C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CE2E43E060, 16 bytes long.
 Data: <@&#233;m&#200;&#247;           > 40 E9 6D C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CE2E43E4C0, 16 bytes long.
 Data: <&#248;Wj&#200;&#247;           > F8 57 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE2E43E2E0, 16 bytes long.
 Data: <&#216;Wj&#200;&#247;           > D8 57 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE2E43E740, 16 bytes long.
 Data: <P j&#200;&#247;           > 50 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE2E43DE80, 16 bytes long.
 Data: <0 j&#200;&#247;           > 30 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE2E43E510, 16 bytes long.
 Data: <&#224; j&#200;&#247;           > E0 02 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE2E43DB10, 16 bytes long.
 Data: <  j&#200;&#247;           > 10 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE2E43E1F0, 16 bytes long.
 Data: <p j&#200;&#247;           > 70 04 6A C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE2E43E600, 16 bytes long.
 Data: < &#192;h&#200;&#247;           > 18 C0 68 C8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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