Task 38581124

Name PFKFB3_A16_A15_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND1370_0
Workunit 31545650
Created 12 Dec 2025, 10:35:12 UTC
Sent 12 Dec 2025, 10:35:19 UTC
Report deadline 17 Dec 2025, 10:35:19 UTC
Received 13 Dec 2025, 8:01:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641259
Run time 20 hours 3 min 5 sec
CPU time 17 hours 28 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,036.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 787.32 MB
Peak swap size 18.87 GB
Peak disk usage 3.63 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:17:34 (24456): wrapper (7.9.26016): starting
06:17:34 (24456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A15_0.pdb
QB_A16_A15_0.xml
QB_A16_A15_equil.pdb
QB_A16_A15.inpcrd
QB_A16_A15_input.yaml
QB_A16_A15_mdlambda.pdb
QB_A16_A15_min.pdb
QB_A16_A15_npt.pdb
QB_A16_A15.pdb
QB_A16_A15.prmtop
QB_A16_A15_sys.xml
QB_A16_A15_therm.pdb
run.bat
run.sh
06:17:38 (24456): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:17:38 (24456): 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\36\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\36\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
02:51:01 (24456): C:/Windows/system32/cmd.exe exited; CPU time 62917.265625
02:51:01 (24456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 1123567691 bytes.
Dumping objects ->
{3835348} normal block at 0x0000000000463E10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x0000000000464430, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x0000000000463D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x00000000004640B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000000004643C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x00000000026A9660, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000000004AE460, 141 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) : {3835259} normal block at 0x000000000045D580, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3834603} normal block at 0x00000000004AF570, 141 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 0x000000000045D7B0, 8 bytes long.
 Data: <&#208;&#220;H     > D0 DC 48 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000000000450C70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000004523E0, 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 0x0000000000465520, 16 bytes long.
 Data: <&#184;aF             > B8 61 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000465750, 16 bytes long.
 Data: < aF             > 90 61 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000461520, 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 0x0000000000464B20, 16 bytes long.
 Data: <haF             > 68 61 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000004650C0, 16 bytes long.
 Data: <@aF             > 40 61 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004658E0, 16 bytes long.
 Data: < aF             > 18 61 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000000000464F30, 16 bytes long.
 Data: <&#240;`F             > F0 60 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000448C10, 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 0x00000000004652F0, 16 bytes long.
 Data: <X&#241;D             > 58 F1 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000461340, 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 0x0000000000465070, 16 bytes long.
 Data: <0&#241;D             > 30 F1 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000464DF0, 16 bytes long.
 Data: < &#241;D             > 08 F1 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000464BC0, 16 bytes long.
 Data: <&#224;&#240;D             > E0 F0 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000464FD0, 16 bytes long.
 Data: <&#184;&#240;D             > B8 F0 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000465700, 16 bytes long.
 Data: < &#240;D             > 90 F0 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000465250, 16 bytes long.
 Data: <h&#240;D             > 68 F0 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000461220, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{272} normal block at 0x00000000004651B0, 16 bytes long.
 Data: <@&#240;D             > 40 F0 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000000000044F040, 320 bytes long.
 Data: <&#176;QF       F     > B0 51 46 00 00 00 00 00 20 12 46 00 00 00 00 00 
{270} normal block at 0x00000000004654D0, 16 bytes long.
 Data: <&#208;`F             > D0 60 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000000000465480, 16 bytes long.
 Data: <&#168;`F             > A8 60 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000460B60, 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 0x0000000000464D00, 16 bytes long.
 Data: < `F             > 80 60 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000460BC0, 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 0x0000000000464C60, 16 bytes long.
 Data: <&#200;_F             > C8 5F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000464E40, 16 bytes long.
 Data: <&#160;_F             > A0 5F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004657F0, 16 bytes long.
 Data: <x_F             > 78 5F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000465430, 16 bytes long.
 Data: <P_F             > 50 5F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000465570, 16 bytes long.
 Data: <(_F             > 28 5F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000464CB0, 16 bytes long.
 Data: < _F             > 00 5F 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000000000465020, 16 bytes long.
 Data: < &#209;D             > 90 D1 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000000000044D190, 40 bytes long.
 Data: < PF     `&#150;j     > 20 50 46 00 00 00 00 00 60 96 6A 02 00 00 00 00 
{256} normal block at 0x0000000000465160, 16 bytes long.
 Data: <&#224;^F             > E0 5E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000464DA0, 16 bytes long.
 Data: <&#184;^F             > B8 5E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004617C0, 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 0x00000000004657A0, 16 bytes long.
 Data: < ^F             > 90 5E 46 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000465E90, 992 bytes long.
 Data: <&#160;WF     &#192; F     > A0 57 46 00 00 00 00 00 C0 17 46 00 00 00 00 00 
{88} normal block at 0x0000000000460E60, 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 0x000000000045D530, 16 bytes long.
 Data: <p&#219;D             > 70 DB 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000000000044DB70, 40 bytes long.
 Data: <0&#213;E     ` F     > 30 D5 45 00 00 00 00 00 60 0E 46 00 00 00 00 00 
{65} normal block at 0x000000000045D990, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000045DBC0, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000045D670, 16 bytes long.
 Data: <&#248;W!w&#247;           > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000045CF40, 16 bytes long.
 Data: <&#216;W!w&#247;           > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000045DE90, 16 bytes long.
 Data: <P !w&#247;           > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000045D620, 16 bytes long.
 Data: <0 !w&#247;           > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000045DE40, 16 bytes long.
 Data: <&#224; !w&#247;           > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000045DDA0, 16 bytes long.
 Data: <  !w&#247;           > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000045DDF0, 16 bytes long.
 Data: <p !w&#247;           > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000045D940, 16 bytes long.
 Data: < &#192; w&#247;           > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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