Task 38582835

Name PFKFB3_A41_A40_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND8226_0
Workunit 31547076
Created 13 Dec 2025, 12:46:19 UTC
Sent 13 Dec 2025, 12:46:22 UTC
Report deadline 18 Dec 2025, 12:46:22 UTC
Received 14 Dec 2025, 8:18:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 635377
Run time 10 hours 33 min 14 sec
CPU time 10 hours 24 min 44 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,497.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.66 MB
Peak swap size 7.01 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:48:29 (9112): wrapper (7.9.26016): starting
13:48:29 (9112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A40_0.pdb
QB_A41_A40_0.xml
QB_A41_A40_equil.pdb
QB_A41_A40.inpcrd
QB_A41_A40_input.yaml
QB_A41_A40_mdlambda.pdb
QB_A41_A40_min.pdb
QB_A41_A40_npt.pdb
QB_A41_A40.pdb
QB_A41_A40.prmtop
QB_A41_A40_sys.xml
QB_A41_A40_therm.pdb
run.bat
run.sh
13:48:35 (9112): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:48:35 (9112): 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\14\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\14\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) : {3835545} normal block at 0x000002426263D0C0, 8 bytes long.
 Data: <   bB   > 00 00 AB 62 42 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x00000242642FD8F0, 1080 bytes long.
 Data: < ]              > F0 5D 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000024262631360, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:54:26 (10640): wrapper (7.9.26016): starting
14:54:26 (10640): 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\14\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1888} normal block at 0x000001DF13205ED0, 8 bytes long.
 Data: <  i     > 00 00 69 13 DF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001DF13206A90, 1080 bytes long.
 Data: < .              > 08 2E 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
07:37:18 (6384): wrapper (7.9.26016): starting
07:37:18 (6384): 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\14\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
09:15:34 (6384): C:/Windows/system32/cmd.exe exited; CPU time 5719.468750
09:15:34 (6384): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 bytes in 8 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: 105696163 bytes.
Dumping objects ->
{1977} normal block at 0x000002D0D6314E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1966} normal block at 0x000002D0D6314A30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1955} normal block at 0x000002D0D6314F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1944} normal block at 0x000002D0D6314E90, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1933} normal block at 0x000002D0D63149C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1902} normal block at 0x000002D0D63007D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1891} normal block at 0x000002D0D630A940, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1888} normal block at 0x000002D0D6316240, 8 bytes long.
 Data: <        > 00 00 83 D6 D0 02 00 00 
{1086} normal block at 0x000002D0D630B0B0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{308} normal block at 0x000002D0D6315930, 8 bytes long.
 Data: <`h1     > 60 68 31 D6 D0 02 00 00 
{299} normal block at 0x000002D0D6302380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002D0D6315D40, 16 bytes long.
 Data: <hg1             > 68 67 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002D0D63157A0, 16 bytes long.
 Data: <@g1             > 40 67 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002D0D630F7F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002D0D6315980, 16 bytes long.
 Data: < g1             > 18 67 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002D0D6315750, 16 bytes long.
 Data: < f1             > F0 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002D0D63158E0, 16 bytes long.
 Data: < f1             > C8 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002D0D6316060, 16 bytes long.
 Data: < f1             > A0 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002D0D6314DB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002D0D6315700, 16 bytes long.
 Data: <  /             > A8 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002D0D630F5B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002D0D6316100, 16 bytes long.
 Data: <  /             > 80 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002D0D6315BB0, 16 bytes long.
 Data: <X /             > 58 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002D0D6316010, 16 bytes long.
 Data: <0 /             > 30 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002D0D6315FC0, 16 bytes long.
 Data: <  /             > 08 F2 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002D0D6315F70, 16 bytes long.
 Data: <  /             > E0 F1 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002D0D6315840, 16 bytes long.
 Data: <  /             > B8 F1 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002D0D630F550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002D0D63161F0, 16 bytes long.
 Data: <  /             > 90 F1 2F D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002D0D62FF190, 320 bytes long.
 Data: < a1     P 0     > F0 61 31 D6 D0 02 00 00 50 F5 30 D6 D0 02 00 00 
{278} normal block at 0x000002D0D6315B60, 16 bytes long.
 Data: < f1             > 80 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002D0D6316290, 16 bytes long.
 Data: <Xf1             > 58 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002D0D630FC10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002D0D6315F20, 16 bytes long.
 Data: <0f1             > 30 66 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002D0D630FD90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002D0D6315E80, 16 bytes long.
 Data: <xe1             > 78 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002D0D63157F0, 16 bytes long.
 Data: <Pe1             > 50 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002D0D6315660, 16 bytes long.
 Data: <(e1             > 28 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002D0D6315610, 16 bytes long.
 Data: < e1             > 00 65 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002D0D63155C0, 16 bytes long.
 Data: < d1             > D8 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002D0D6315A70, 16 bytes long.
 Data: < d1             > B0 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002D0D6315570, 16 bytes long.
 Data: <@M1             > 40 4D 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002D0D6314D40, 40 bytes long.
 Data: <pU1       0     > 70 55 31 D6 D0 02 00 00 D0 07 30 D6 D0 02 00 00 
{264} normal block at 0x000002D0D6315520, 16 bytes long.
 Data: < d1             > 90 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002D0D6315DE0, 16 bytes long.
 Data: <hd1             > 68 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002D0D630F6D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002D0D63156B0, 16 bytes long.
 Data: <@d1             > 40 64 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002D0D6316440, 992 bytes long.
 Data: < V1       0     > B0 56 31 D6 D0 02 00 00 D0 F6 30 D6 D0 02 00 00 
{96} normal block at 0x000002D0D6310330, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002D0D630E050, 16 bytes long.
 Data: < L1             > D0 4C 31 D6 D0 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002D0D6314CD0, 40 bytes long.
 Data: <P 0     0 1     > 50 E0 30 D6 D0 02 00 00 30 03 31 D6 D0 02 00 00 
{73} normal block at 0x000002D0D630D9C0, 16 bytes long.
 Data: <                > 80 EA 0B D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002D0D630DDD0, 16 bytes long.
 Data: <@               > 40 E9 0B D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002D0D630D920, 16 bytes long.
 Data: < W              > F8 57 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002D0D630DB00, 16 bytes long.
 Data: < W              > D8 57 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002D0D630D510, 16 bytes long.
 Data: <P               > 50 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002D0D630D290, 16 bytes long.
 Data: <0               > 30 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002D0D630E0F0, 16 bytes long.
 Data: <                > E0 02 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002D0D630D240, 16 bytes long.
 Data: <                > 10 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002D0D630E000, 16 bytes long.
 Data: <p               > 70 04 08 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002D0D630D1A0, 16 bytes long.
 Data: <                > 18 C0 06 D6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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