Task 38583519

Name PFKFB3_A07_A32_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND8770_0
Workunit 31547631
Created 14 Dec 2025, 7:40:14 UTC
Sent 14 Dec 2025, 7:40:20 UTC
Report deadline 19 Dec 2025, 7:40:20 UTC
Received 17 Dec 2025, 16:14:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 597727
Run time 17 hours 38 min
CPU time 16 hours 49 min 18 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,610.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.51 MB
Peak swap size 6.98 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:43:28 (27904): wrapper (7.9.26016): starting
02:43:28 (27904): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A32_0.pdb
QB_A07_A32_0.xml
QB_A07_A32_equil.pdb
QB_A07_A32.inpcrd
QB_A07_A32_input.yaml
QB_A07_A32_mdlambda.pdb
QB_A07_A32_min.pdb
QB_A07_A32_npt.pdb
QB_A07_A32.pdb
QB_A07_A32.prmtop
QB_A07_A32_sys.xml
QB_A07_A32_therm.pdb
run.bat
run.sh
02:43:37 (27904): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:43:37 (27904): 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) : {3835447} normal block at 0x00000200A7F6D540, 8 bytes long.
 Data: <  ;     > 00 00 3B A8 00 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000200A7F5D6C0, 1080 bytes long.
 Data: <\               > 5C 8F 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000200A7F60BC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:34:18 (38328): wrapper (7.9.26016): starting
20:34:18 (38328): 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) : {1791} normal block at 0x00000177713461D0, 8 bytes long.
 Data: <   qw   > 00 00 8F 71 77 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000017771346840, 1080 bytes long.
 Data: <4               > 34 C5 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
22:14:01 (28316): wrapper (7.9.26016): starting
22:14:01 (28316): 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) : {1793} normal block at 0x0000024C7A166140, 8 bytes long.
 Data: <  LzL   > 00 00 4C 7A 4C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000024C7A1668A0, 1080 bytes long.
 Data: <d'              > 64 27 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
00:09:04 (29788): wrapper (7.9.26016): starting
00:09:04 (29788): 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) : {1793} normal block at 0x0000026DB4BD74A0, 8 bytes long.
 Data: <    m   > 00 00 06 B5 6D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x0000026DB4BD84C0, 1080 bytes long.
 Data: <X               > 58 15 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
02:14:29 (13176): wrapper (7.9.26016): starting
02:14:29 (13176): 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) : {1793} normal block at 0x000001DB20FA5690, 8 bytes long.
 Data: <        > 00 00 F3 20 DB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001DB20FA6570, 1080 bytes long.
 Data: <\               > 5C 0D 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
04:21:24 (7160): wrapper (7.9.26016): starting
04:21:24 (7160): 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
04:23:38 (7160): C:/Windows/system32/cmd.exe exited; CPU time 56.468750
04:23:38 (7160): 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: 1924014 bytes.
Dumping objects ->
{1881} normal block at 0x000001FE0AC44810, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1870} normal block at 0x000001FE0AC447A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1859} normal block at 0x000001FE0AC44A40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1848} normal block at 0x000001FE0AC44EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1837} normal block at 0x000001FE0AC44DC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1806} normal block at 0x000001FE0AC2D340, 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) : {1793} normal block at 0x000001FE0AC45C70, 8 bytes long.
 Data: <        > 00 00 0A 0B FE 01 00 00 
{309} normal block at 0x000001FE0AC461C0, 8 bytes long.
 Data: <@i      > 40 69 C4 0A FE 01 00 00 
{300} normal block at 0x000001FE0AC31910, 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 0x000001FE0AC453B0, 16 bytes long.
 Data: <Hh              > 48 68 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FE0AC45BD0, 16 bytes long.
 Data: < h              > 20 68 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001FE0AC3F480, 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 0x000001FE0AC45F90, 16 bytes long.
 Data: < g              > F8 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FE0AC46260, 16 bytes long.
 Data: < g              > D0 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FE0AC45A40, 16 bytes long.
 Data: < g              > A8 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FE0AC45D10, 16 bytes long.
 Data: < g              > 80 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FE0AC44C70, 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 0x000001FE0AC454A0, 16 bytes long.
 Data: <                > E8 F2 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FE0AC3FB40, 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 0x000001FE0AC45F40, 16 bytes long.
 Data: <                > C0 F2 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FE0AC46030, 16 bytes long.
 Data: <                > 98 F2 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FE0AC454F0, 16 bytes long.
 Data: <p               > 70 F2 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FE0AC45E00, 16 bytes long.
 Data: <H               > 48 F2 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FE0AC458B0, 16 bytes long.
 Data: <                > 20 F2 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FE0AC459F0, 16 bytes long.
 Data: <                > F8 F1 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FE0AC3F900, 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 0x000001FE0AC45AE0, 16 bytes long.
 Data: <                > D0 F1 C2 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FE0AC2F1D0, 320 bytes long.
 Data: < Z              > E0 5A C4 0A FE 01 00 00 00 F9 C3 0A FE 01 00 00 
{279} normal block at 0x000001FE0AC45EF0, 16 bytes long.
 Data: <`g              > 60 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FE0AC45860, 16 bytes long.
 Data: <8g              > 38 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FE0AC3FCC0, 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 0x000001FE0AC460D0, 16 bytes long.
 Data: < g              > 10 67 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FE0AC40020, 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 0x000001FE0AC462B0, 16 bytes long.
 Data: <Xf              > 58 66 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FE0AC45C20, 16 bytes long.
 Data: <0f              > 30 66 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FE0AC457C0, 16 bytes long.
 Data: < f              > 08 66 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FE0AC45950, 16 bytes long.
 Data: < e              > E0 65 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FE0AC45EA0, 16 bytes long.
 Data: < e              > B8 65 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FE0AC45720, 16 bytes long.
 Data: < e              > 90 65 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FE0AC45810, 16 bytes long.
 Data: <PM              > 50 4D C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FE0AC44D50, 40 bytes long.
 Data: < X      @       > 10 58 C4 0A FE 01 00 00 40 D3 C2 0A FE 01 00 00 
{265} normal block at 0x000001FE0AC45CC0, 16 bytes long.
 Data: <pe              > 70 65 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FE0AC45DB0, 16 bytes long.
 Data: <He              > 48 65 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001FE0AC3F600, 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 0x000001FE0AC45900, 16 bytes long.
 Data: < e              > 20 65 C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FE0AC46520, 992 bytes long.
 Data: < Y              > 00 59 C4 0A FE 01 00 00 00 F6 C3 0A FE 01 00 00 
{97} normal block at 0x000001FE0AC3F420, 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 0x000001FE0AC3DE40, 16 bytes long.
 Data: < K              > 20 4B C4 0A FE 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001FE0AC44B20, 40 bytes long.
 Data: <@               > 40 DE C3 0A FE 01 00 00 20 F4 C3 0A FE 01 00 00 
{74} normal block at 0x000001FE0AC3D580, 16 bytes long.
 Data: <  f5            > 80 EA 66 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FE0AC3D8A0, 16 bytes long.
 Data: <@ f5            > 40 E9 66 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FE0AC3D350, 16 bytes long.
 Data: < Wc5            > F8 57 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FE0AC3DD50, 16 bytes long.
 Data: < Wc5            > D8 57 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FE0AC3DDF0, 16 bytes long.
 Data: <P c5            > 50 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FE0AC3D620, 16 bytes long.
 Data: <0 c5            > 30 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FE0AC3DB70, 16 bytes long.
 Data: <  c5            > E0 02 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FE0AC3D800, 16 bytes long.
 Data: <  c5            > 10 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FE0AC3E020, 16 bytes long.
 Data: <p c5            > 70 04 63 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FE0AC3DCB0, 16 bytes long.
 Data: <  a5            > 18 C0 61 35 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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