Task 38583123

Name PFKFB3_A14_A08_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND5875_0
Workunit 31547314
Created 13 Dec 2025, 19:53:49 UTC
Sent 13 Dec 2025, 19:53:57 UTC
Report deadline 18 Dec 2025, 19:53:57 UTC
Received 14 Dec 2025, 5:30:42 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625876
Run time 9 hours 36 min 45 sec
CPU time 9 hours 44 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 735.22 MB
Peak swap size 6.81 GB
Peak disk usage 3.68 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:04:53 (37628): wrapper (7.9.26016): starting
21:04:53 (37628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
21:04:55 (37628): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:04:55 (37628): 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.
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
06:28:32 (37628): C:/Windows/system32/cmd.exe exited; CPU time 35061.296875
06:28:32 (37628): 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: 664628369 bytes.
Dumping objects ->
{3835524} normal block at 0x000002028D88A4D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000002028D88A8C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835502} normal block at 0x000002028D88A700, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835491} normal block at 0x000002028D88A620, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002028D88A460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835449} normal block at 0x000002028F4B8C10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835438} normal block at 0x000002028D85BA90, 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) : {3835435} normal block at 0x000002028D85E670, 8 bytes long.
 Data: <  7     > 00 00 37 8F 02 02 00 00 
{3834712} normal block at 0x000002028D85CDB0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833975} normal block at 0x000002028D85E940, 8 bytes long.
 Data: <P&#227;&#132;     > 50 E3 84 8D 02 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002028D851520, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002028D852AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000002028D866DD0, 16 bytes long.
 Data: <8~&#134;             > 38 7E 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002028D867820, 16 bytes long.
 Data: < ~&#134;             > 10 7E 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002028D8604E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000002028D867190, 16 bytes long.
 Data: <&#232;}&#134;             > E8 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002028D867230, 16 bytes long.
 Data: <&#192;}&#134;             > C0 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002028D8673C0, 16 bytes long.
 Data: < }&#134;             > 98 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002028D866C40, 16 bytes long.
 Data: <p}&#134;             > 70 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002028D861AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000002028D8677D0, 16 bytes long.
 Data: <&#216; &#133;             > D8 05 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002028D860EA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000002028D866BF0, 16 bytes long.
 Data: <&#176; &#133;             > B0 05 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002028D867140, 16 bytes long.
 Data: <  &#133;             > 88 05 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002028D866FB0, 16 bytes long.
 Data: <` &#133;             > 60 05 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002028D867640, 16 bytes long.
 Data: <8 &#133;             > 38 05 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002028D867460, 16 bytes long.
 Data: <  &#133;             > 10 05 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002028D867370, 16 bytes long.
 Data: <&#232; &#133;             > E8 04 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002028D860DE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000002028D866B50, 16 bytes long.
 Data: <&#192; &#133;             > C0 04 85 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002028D8504C0, 320 bytes long.
 Data: <Pk&#134;     &#224; &#134;     > 50 6B 86 8D 02 02 00 00 E0 0D 86 8D 02 02 00 00 
{283} normal block at 0x000002028D867550, 16 bytes long.
 Data: <P}&#134;             > 50 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002028D8670A0, 16 bytes long.
 Data: <(}&#134;             > 28 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002028D860720, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000002028D867050, 16 bytes long.
 Data: < }&#134;             > 00 7D 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002028D860CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000002028D866E20, 16 bytes long.
 Data: <H|&#134;             > 48 7C 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002028D866EC0, 16 bytes long.
 Data: < |&#134;             > 20 7C 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002028D867320, 16 bytes long.
 Data: <&#248;{&#134;             > F8 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002028D867A50, 16 bytes long.
 Data: <&#208;{&#134;             > D0 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002028D8672D0, 16 bytes long.
 Data: <&#168;{&#134;             > A8 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002028D866F60, 16 bytes long.
 Data: < {&#134;             > 80 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002028D867A00, 16 bytes long.
 Data: <  &#134;             > 90 15 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002028D861590, 40 bytes long.
 Data: < z&#134;      &#140;K     > 00 7A 86 8D 02 02 00 00 10 8C 4B 8F 02 02 00 00 
{269} normal block at 0x000002028D8675F0, 16 bytes long.
 Data: <`{&#134;             > 60 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002028D867000, 16 bytes long.
 Data: <8{&#134;             > 38 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002028D860780, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000002028D867AA0, 16 bytes long.
 Data: < {&#134;             > 10 7B 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002028D867B10, 992 bytes long.
 Data: <&#160;z&#134;       &#134;     > A0 7A 86 8D 02 02 00 00 80 07 86 8D 02 02 00 00 
{101} normal block at 0x000002028D860F00, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002028D85E8F0, 16 bytes long.
 Data: <&#224; &#134;             > E0 16 86 8D 02 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002028D8616E0, 40 bytes long.
 Data: <&#240;&#232;&#133;       &#134;     > F0 E8 85 8D 02 02 00 00 00 0F 86 8D 02 02 00 00 
{78} normal block at 0x000002028D85E8A0, 16 bytes long.
 Data: < &#234;-$&#246;           > 80 EA 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000002028D85EB20, 16 bytes long.
 Data: <@&#233;-$&#246;           > 40 E9 2D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002028D85EF80, 16 bytes long.
 Data: <&#248;W*$&#246;           > F8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002028D85E620, 16 bytes long.
 Data: <&#216;W*$&#246;           > D8 57 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002028D85EEE0, 16 bytes long.
 Data: <P *$&#246;           > 50 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002028D85E260, 16 bytes long.
 Data: <0 *$&#246;           > 30 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002028D85E1C0, 16 bytes long.
 Data: <&#224; *$&#246;           > E0 02 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002028D85E850, 16 bytes long.
 Data: <  *$&#246;           > 10 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002028D85E990, 16 bytes long.
 Data: <p *$&#246;           > 70 04 2A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002028D85EFD0, 16 bytes long.
 Data: < &#192;($&#246;           > 18 C0 28 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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