Task 38582179

Name PFKFB3_A03_A38_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND1109_0
Workunit 31546533
Created 12 Dec 2025, 22:44:59 UTC
Sent 12 Dec 2025, 22:45:06 UTC
Report deadline 17 Dec 2025, 22:45:06 UTC
Received 17 Dec 2025, 23:49:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 5 hours 12 min 22 sec
CPU time 5 hours 12 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.57 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 803.89 MB
Peak swap size 10.06 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:36:10 (22480): wrapper (7.9.26016): starting
23:36:10 (22480): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
23:36:12 (22480): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:36:12 (22480): 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\4\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\4\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
04:43:28 (22480): C:/Windows/system32/cmd.exe exited; CPU time 18742.875000
04:43:28 (22480): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 299632805 bytes.
Dumping objects ->
{3835591} normal block at 0x000001E0C3180720, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835580} normal block at 0x000001E0C3181520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000001E0C3180F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835558} normal block at 0x000001E0C3181600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001E0C1406080, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835516} normal block at 0x000001E0C31D1150, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835505} normal block at 0x000001E0C13F4640, 255 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) : {3835502} normal block at 0x000001E0C13FCE00, 8 bytes long.
 Data: <  &#138;&#193;&#224;   > 00 00 8A C1 E0 01 00 00 
{3834718} normal block at 0x000001E0C13F4DC0, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001E0C13FD210, 8 bytes long.
 Data: < &#230;M&#193;&#224;   > 20 E6 4D C1 E0 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E0C13F5040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001E0C14086C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001E0C140A740, 16 bytes long.
 Data: <h&#174;@&#193;&#224;           > 68 AE 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001E0C140A2E0, 16 bytes long.
 Data: <@&#174;@&#193;&#224;           > 40 AE 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001E0C1403BF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001E0C1409FC0, 16 bytes long.
 Data: < &#174;@&#193;&#224;           > 18 AE 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E0C140A290, 16 bytes long.
 Data: <&#240;&#173;@&#193;&#224;           > F0 AD 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E0C1409C00, 16 bytes long.
 Data: <&#200;&#173;@&#193;&#224;           > C8 AD 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E0C1409F70, 16 bytes long.
 Data: <&#160;&#173;@&#193;&#224;           > A0 AD 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E0C14062B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001E0C140A920, 16 bytes long.
 Data: <&#216;,?&#193;&#224;           > D8 2C 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E0C1403B90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001E0C140A1A0, 16 bytes long.
 Data: <&#176;,?&#193;&#224;           > B0 2C 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E0C140A150, 16 bytes long.
 Data: < ,?&#193;&#224;           > 88 2C 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E0C1409CF0, 16 bytes long.
 Data: <`,?&#193;&#224;           > 60 2C 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001E0C1409A70, 16 bytes long.
 Data: <8,?&#193;&#224;           > 38 2C 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E0C1409DE0, 16 bytes long.
 Data: < ,?&#193;&#224;           > 10 2C 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E0C140A5B0, 16 bytes long.
 Data: <&#232;+?&#193;&#224;           > E8 2B 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E0C1403A70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001E0C1409ED0, 16 bytes long.
 Data: <&#192;+?&#193;&#224;           > C0 2B 3F C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E0C13F2BC0, 320 bytes long.
 Data: <&#208;&#158;@&#193;&#224;   p:@&#193;&#224;   > D0 9E 40 C1 E0 01 00 00 70 3A 40 C1 E0 01 00 00 
{276} normal block at 0x000001E0C140A560, 16 bytes long.
 Data: <&#128;&#173;@&#193;&#224;           > 80 AD 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E0C140A510, 16 bytes long.
 Data: <X&#173;@&#193;&#224;           > 58 AD 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E0C1403A10, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001E0C140A6F0, 16 bytes long.
 Data: <0&#173;@&#193;&#224;           > 30 AD 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E0C14033B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001E0C1409D90, 16 bytes long.
 Data: <x&#172;@&#193;&#224;           > 78 AC 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E0C140A880, 16 bytes long.
 Data: <P&#172;@&#193;&#224;           > 50 AC 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E0C140A830, 16 bytes long.
 Data: <(&#172;@&#193;&#224;           > 28 AC 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E0C140A600, 16 bytes long.
 Data: < &#172;@&#193;&#224;           > 00 AC 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E0C140A0B0, 16 bytes long.
 Data: <&#216;&#171;@&#193;&#224;           > D8 AB 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E0C140A1F0, 16 bytes long.
 Data: <&#176;&#171;@&#193;&#224;           > B0 AB 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E0C1409CA0, 16 bytes long.
 Data: <&#224;]@&#193;&#224;           > E0 5D 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E0C1405DE0, 40 bytes long.
 Data: <&#160;&#156;@&#193;&#224;   P  &#195;&#224;   > A0 9C 40 C1 E0 01 00 00 50 11 1D C3 E0 01 00 00 
{262} normal block at 0x000001E0C14099D0, 16 bytes long.
 Data: <&#144;&#171;@&#193;&#224;           > 90 AB 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E0C140A420, 16 bytes long.
 Data: <h&#171;@&#193;&#224;           > 68 AB 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E0C1403350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001E0C1409BB0, 16 bytes long.
 Data: <@&#171;@&#193;&#224;           > 40 AB 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E0C140AB40, 992 bytes long.
 Data: <&#176;&#155;@&#193;&#224;   P3@&#193;&#224;   > B0 9B 40 C1 E0 01 00 00 50 33 40 C1 E0 01 00 00 
{94} normal block at 0x000001E0C1404010, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001E0C13FD120, 16 bytes long.
 Data: <&#208;a@&#193;&#224;           > D0 61 40 C1 E0 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001E0C14061D0, 40 bytes long.
 Data: < &#209;?&#193;&#224;    @@&#193;&#224;   > 20 D1 3F C1 E0 01 00 00 10 40 40 C1 E0 01 00 00 
{71} normal block at 0x000001E0C13FCA40, 16 bytes long.
 Data: <&#128;&#234;&#133;&#234;&#246;           > 80 EA 85 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001E0C13FD030, 16 bytes long.
 Data: <@&#233;&#133;&#234;&#246;           > 40 E9 85 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001E0C13FCFE0, 16 bytes long.
 Data: <&#248;W&#130;&#234;&#246;           > F8 57 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001E0C13FD530, 16 bytes long.
 Data: <&#216;W&#130;&#234;&#246;           > D8 57 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E0C13FC720, 16 bytes long.
 Data: <P &#130;&#234;&#246;           > 50 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E0C13FD3F0, 16 bytes long.
 Data: <0 &#130;&#234;&#246;           > 30 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E0C13FCF90, 16 bytes long.
 Data: <&#224; &#130;&#234;&#246;           > E0 02 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E0C13FCF40, 16 bytes long.
 Data: <  &#130;&#234;&#246;           > 10 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E0C13FCCC0, 16 bytes long.
 Data: <p &#130;&#234;&#246;           > 70 04 82 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E0C13FCEA0, 16 bytes long.
 Data: < &#192;&#128;&#234;&#246;           > 18 C0 80 EA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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