Task 38582750

Name PFKFB3_A02_A12_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2197_0
Workunit 31547013
Created 13 Dec 2025, 11:03:57 UTC
Sent 13 Dec 2025, 11:04:01 UTC
Report deadline 18 Dec 2025, 11:04:01 UTC
Received 14 Dec 2025, 12:15:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642807
Run time 22 hours 19 min 22 sec
CPU time 21 hours 25 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,646.54 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.77 MB
Peak swap size 5.43 GB
Peak disk usage 3.67 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
12:17:26 (20012): wrapper (7.9.26016): starting
12:17:26 (20012): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
12:17:31 (20012): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:17:31 (20012): 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\12\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\12\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) : {3835463} normal block at 0x000001AF1D6FD050, 8 bytes long.
 Data: <        > 00 00 B6 1D AF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001AF1D6ED520, 1080 bytes long.
 Data: <p'              > 70 27 00 00 CD CD CD CD FC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001AF1D6F1450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
23:20:50 (17036): wrapper (7.9.26016): starting
23:20:50 (17036): 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\12\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1810} normal block at 0x000001C280F448C0, 8 bytes long.
 Data: <  V     > 00 00 56 81 C2 01 00 00 
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001C280F45CA0, 1080 bytes long.
 Data: < (              > D8 28 00 00 CD CD CD CD B8 01 00 00 00 00 00 00 
Object dump complete.
03:19:58 (24164): wrapper (7.9.26016): starting
03:19:58 (24164): 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\12\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
12:56:38 (24164): C:/Windows/system32/cmd.exe exited; CPU time 33425.609375
12:56:38 (24164): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 634557439 bytes.
Dumping objects ->
{1899} normal block at 0x000001BF5C724A90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1888} normal block at 0x000001BF5C7248D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1877} normal block at 0x000001BF5C724A20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1866} normal block at 0x000001BF5C724BE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1855} normal block at 0x000001BF5C724B70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1824} normal block at 0x000001BF5C720560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1813} normal block at 0x000001BF5C70B340, 102 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) : {1810} normal block at 0x000001BF5C725160, 8 bytes long.
 Data: <   \    > 00 00 BF 5C BF 01 00 00 
{1032} normal block at 0x000001BF5C70DD10, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{304} normal block at 0x000001BF5C725E30, 8 bytes long.
 Data: <@er\    > 40 65 72 5C BF 01 00 00 
{295} normal block at 0x000001BF5C711F10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001BF5C725660, 16 bytes long.
 Data: <Hdr\            > 48 64 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BF5C725840, 16 bytes long.
 Data: < dr\            > 20 64 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BF5C720DB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001BF5C725200, 16 bytes long.
 Data: < cr\            > F8 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BF5C725DE0, 16 bytes long.
 Data: < cr\            > D0 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BF5C7257A0, 16 bytes long.
 Data: < cr\            > A8 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BF5C725D90, 16 bytes long.
 Data: < cr\            > 80 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BF5C7247F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001BF5C7256B0, 16 bytes long.
 Data: <  p\            > D8 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BF5C720F90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001BF5C726060, 16 bytes long.
 Data: <  p\            > B0 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BF5C725B60, 16 bytes long.
 Data: <  p\            > 88 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BF5C725C00, 16 bytes long.
 Data: <` p\            > 60 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BF5C725B10, 16 bytes long.
 Data: <8 p\            > 38 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BF5C725610, 16 bytes long.
 Data: <  p\            > 10 B2 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BF5C725700, 16 bytes long.
 Data: <  p\            > E8 B1 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BF5C7208D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000001BF5C7252F0, 16 bytes long.
 Data: <  p\            > C0 B1 70 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BF5C70B1C0, 320 bytes long.
 Data: < Rr\      r\    > F0 52 72 5C BF 01 00 00 D0 08 72 5C BF 01 00 00 
{274} normal block at 0x000001BF5C7258E0, 16 bytes long.
 Data: <`cr\            > 60 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BF5C7255C0, 16 bytes long.
 Data: <8cr\            > 38 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BF5C721410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001BF5C7260B0, 16 bytes long.
 Data: < cr\            > 10 63 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BF5C720630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001BF5C725340, 16 bytes long.
 Data: <Xbr\            > 58 62 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BF5C725D40, 16 bytes long.
 Data: <0br\            > 30 62 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BF5C725A20, 16 bytes long.
 Data: < br\            > 08 62 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BF5C725F20, 16 bytes long.
 Data: < ar\            > E0 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BF5C725CF0, 16 bytes long.
 Data: < ar\            > B8 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BF5C725C50, 16 bytes long.
 Data: < ar\            > 90 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BF5C725930, 16 bytes long.
 Data: < Ir\            > B0 49 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BF5C7249B0, 40 bytes long.
 Data: <0Yr\    ` r\    > 30 59 72 5C BF 01 00 00 60 05 72 5C BF 01 00 00 
{260} normal block at 0x000001BF5C725AC0, 16 bytes long.
 Data: <par\            > 70 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BF5C7252A0, 16 bytes long.
 Data: <Har\            > 48 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BF5C7214D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001BF5C725BB0, 16 bytes long.
 Data: < ar\            > 20 61 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BF5C726120, 992 bytes long.
 Data: < [r\      r\    > B0 5B 72 5C BF 01 00 00 D0 14 72 5C BF 01 00 00 
{92} normal block at 0x000001BF5C7207B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001BF5C71D4E0, 16 bytes long.
 Data: <@Ir\            > 40 49 72 5C BF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001BF5C724940, 40 bytes long.
 Data: <  q\      r\    > E0 D4 71 5C BF 01 00 00 B0 07 72 5C BF 01 00 00 
{69} normal block at 0x000001BF5C71DD00, 16 bytes long.
 Data: <  I             > 80 EA 49 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BF5C71CEA0, 16 bytes long.
 Data: <@ I             > 40 E9 49 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BF5C71CE50, 16 bytes long.
 Data: < WF             > F8 57 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BF5C71D7B0, 16 bytes long.
 Data: < WF             > D8 57 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BF5C71DBC0, 16 bytes long.
 Data: <P F             > 50 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BF5C71D6C0, 16 bytes long.
 Data: <0 F             > 30 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BF5C71DB70, 16 bytes long.
 Data: <  F             > E0 02 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BF5C71D3A0, 16 bytes long.
 Data: <  F             > 10 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BF5C71DCB0, 16 bytes long.
 Data: <p F             > 70 04 46 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BF5C71D8F0, 16 bytes long.
 Data: <  D             > 18 C0 44 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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