Task 38583861

Name PFKFB3_A12_A18_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND3632_0
Workunit 31547875
Created 14 Dec 2025, 20:18:09 UTC
Sent 14 Dec 2025, 20:18:10 UTC
Report deadline 19 Dec 2025, 20:18:10 UTC
Received 17 Dec 2025, 16:54:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 16 hours 24 min 13 sec
CPU time 16 hours 24 min 13 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 777.83 MB
Peak swap size 12.99 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
15:31:45 (12720): wrapper (7.9.26016): starting
15:31:45 (12720): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A18_0.pdb
QB_A12_A18_0.xml
QB_A12_A18_equil.pdb
QB_A12_A18.inpcrd
QB_A12_A18_input.yaml
QB_A12_A18_mdlambda.pdb
QB_A12_A18_min.pdb
QB_A12_A18_npt.pdb
QB_A12_A18.pdb
QB_A12_A18.prmtop
QB_A12_A18_sys.xml
QB_A12_A18_therm.pdb
run.bat
run.sh
15:31:49 (12720): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:31:49 (12720): 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\25\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\25\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
07:43:04 (12720): C:/Windows/system32/cmd.exe exited; CPU time 59053.937500
07:43:04 (12720): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 891722065 bytes.
Dumping objects ->
{3835224} normal block at 0x0000022D56BD16B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x0000022D56BD0920, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x0000022D56BD08B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x0000022D56BD0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000022D56BD0B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x0000022D56CC4FE0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x0000022D550387C0, 120 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) : {3835135} normal block at 0x0000022D550073E0, 8 bytes long.
 Data: <  &#244;T-   > 00 00 F4 54 2D 02 00 00 
{3834536} normal block at 0x0000022D55038C40, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x0000022D55007BB0, 8 bytes long.
 Data: < &#235; U-   > 20 EB 0E 55 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000022D550121F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D54FFB420, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000022D55013F00, 16 bytes long.
 Data: <(D U-           > 28 44 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D55013370, 16 bytes long.
 Data: < D U-           > 00 44 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022D5500E1B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x0000022D55013AA0, 16 bytes long.
 Data: <&#216;C U-           > D8 43 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022D55013EB0, 16 bytes long.
 Data: <&#176;C U-           > B0 43 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022D55013E60, 16 bytes long.
 Data: < C U-           > 88 43 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D55013A50, 16 bytes long.
 Data: <`C U-           > 60 43 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D5500C440, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000022D550135A0, 16 bytes long.
 Data: <&#216;[&#255;T-           > D8 5B FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D5500E090, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000022D55013E10, 16 bytes long.
 Data: <&#176;[&#255;T-           > B0 5B FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022D55013D70, 16 bytes long.
 Data: < [&#255;T-           > 88 5B FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D55013A00, 16 bytes long.
 Data: <`[&#255;T-           > 60 5B FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022D550132D0, 16 bytes long.
 Data: <8[&#255;T-           > 38 5B FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D55013C30, 16 bytes long.
 Data: < [&#255;T-           > 10 5B FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D55013B40, 16 bytes long.
 Data: <&#232;Z&#255;T-           > E8 5A FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022D5500DEB0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x0000022D550137D0, 16 bytes long.
 Data: <&#192;Z&#255;T-           > C0 5A FF 54 2D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022D54FF5AC0, 320 bytes long.
 Data: <&#208;7 U-   &#176;&#222; U-   > D0 37 01 55 2D 02 00 00 B0 DE 00 55 2D 02 00 00 
{270} normal block at 0x0000022D55013870, 16 bytes long.
 Data: <@C U-           > 40 43 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D55013D20, 16 bytes long.
 Data: < C U-           > 18 43 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D5500E030, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000022D55013BE0, 16 bytes long.
 Data: <&#240;B U-           > F0 42 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D5500D970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x0000022D55013780, 16 bytes long.
 Data: <8B U-           > 38 42 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D55013190, 16 bytes long.
 Data: < B U-           > 10 42 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D55013280, 16 bytes long.
 Data: <&#232;A U-           > E8 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022D550136E0, 16 bytes long.
 Data: <&#192;A U-           > C0 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D55013960, 16 bytes long.
 Data: < A U-           > 98 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D55013230, 16 bytes long.
 Data: <pA U-           > 70 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D550138C0, 16 bytes long.
 Data: <&#224;&#191; U-           > E0 BF 00 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022D5500BFE0, 40 bytes long.
 Data: <&#192;8 U-   &#224;O&#204;V-   > C0 38 01 55 2D 02 00 00 E0 4F CC 56 2D 02 00 00 
{256} normal block at 0x0000022D550139B0, 16 bytes long.
 Data: <PA U-           > 50 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000022D55013820, 16 bytes long.
 Data: <(A U-           > 28 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022D5500DB50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x0000022D55013910, 16 bytes long.
 Data: < A U-           > 00 41 01 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000022D55014100, 992 bytes long.
 Data: < 9 U-   P&#219; U-   > 10 39 01 55 2D 02 00 00 50 DB 00 55 2D 02 00 00 
{88} normal block at 0x0000022D5500E0F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x0000022D55007B10, 16 bytes long.
 Data: <&#240;&#194; U-           > F0 C2 00 55 2D 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000022D5500C2F0, 40 bytes long.
 Data: < { U-   &#240;&#224; U-   > 10 7B 00 55 2D 02 00 00 F0 E0 00 55 2D 02 00 00 
{65} normal block at 0x0000022D550076B0, 16 bytes long.
 Data: < &#234;&#191;&#201;&#247;           > 80 EA BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D55007520, 16 bytes long.
 Data: <@&#233;&#191;&#201;&#247;           > 40 E9 BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D55007660, 16 bytes long.
 Data: <&#248;W&#188;&#201;&#247;           > F8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D55008100, 16 bytes long.
 Data: <&#216;W&#188;&#201;&#247;           > D8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D55007B60, 16 bytes long.
 Data: <P &#188;&#201;&#247;           > 50 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D55007610, 16 bytes long.
 Data: <0 &#188;&#201;&#247;           > 30 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D550077F0, 16 bytes long.
 Data: <&#224; &#188;&#201;&#247;           > E0 02 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022D55007390, 16 bytes long.
 Data: <  &#188;&#201;&#247;           > 10 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022D55007340, 16 bytes long.
 Data: <p &#188;&#201;&#247;           > 70 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000022D55007D90, 16 bytes long.
 Data: < &#192;&#186;&#201;&#247;           > 18 C0 BA C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2025 Universitat Pompeu Fabra