Task 38596340

Name TYK2_A15_A13_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-0-5-RND8994_0
Workunit 31552323
Created 7 Apr 2026, 12:36:22 UTC
Sent 7 Apr 2026, 12:37:27 UTC
Report deadline 12 Apr 2026, 12:37:27 UTC
Received 8 Apr 2026, 11:32:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 16 min 3 sec
CPU time 3 hours 4 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 52,232.87 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.30 MB
Peak swap size 13.02 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:15:37 (34264): wrapper (7.9.26016): starting
04:15:37 (34264): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
04:15:38 (34264): Library/usr/bin/tar.exe exited; CPU time 0.031250
04:15:38 (34264): 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\32\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\32\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
07:30:48 (34264): C:/Windows/system32/cmd.exe exited; CPU time 11063.796875
07:30:48 (34264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 257870487 bytes.
Dumping objects ->
{3835270} normal block at 0x00000151F249E060, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x00000151F0734B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x00000151F0734C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x00000151F0734BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x00000151F0734AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x00000151F24E4B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x00000151F079A8C0, 140 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) : {3835181} normal block at 0x00000151F072D070, 8 bytes long.
 Data: <  k&#240;Q   > 00 00 6B F0 51 01 00 00 
{3834563} normal block at 0x00000151F0799BC0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000151F072D340, 8 bytes long.
 Data: <@&#242;q&#240;Q   > 40 F2 71 F0 51 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000151F0720670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000151F07220D0, 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 0x00000151F0735D30, 16 bytes long.
 Data: <xes&#240;Q           > 78 65 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000151F0735CE0, 16 bytes long.
 Data: <Pes&#240;Q           > 50 65 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000151F07315A0, 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 0x00000151F0736000, 16 bytes long.
 Data: <(es&#240;Q           > 28 65 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000151F07356A0, 16 bytes long.
 Data: < es&#240;Q           > 00 65 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000151F0736190, 16 bytes long.
 Data: <&#216;ds&#240;Q           > D8 64 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000151F0735C40, 16 bytes long.
 Data: <&#176;ds&#240;Q           > B0 64 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000151F0734A00, 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 0x00000151F0736050, 16 bytes long.
 Data: < &#182;q&#240;Q           > 08 B6 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000151F0730DC0, 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 0x00000151F0735920, 16 bytes long.
 Data: <&#224;&#181;q&#240;Q           > E0 B5 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000151F0735790, 16 bytes long.
 Data: <&#184;&#181;q&#240;Q           > B8 B5 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000151F0735970, 16 bytes long.
 Data: < &#181;q&#240;Q           > 90 B5 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000151F0735F10, 16 bytes long.
 Data: <h&#181;q&#240;Q           > 68 B5 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000151F0735BA0, 16 bytes long.
 Data: <@&#181;q&#240;Q           > 40 B5 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000151F0735BF0, 16 bytes long.
 Data: < &#181;q&#240;Q           > 18 B5 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000151F0730D00, 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 0x00000151F07358D0, 16 bytes long.
 Data: <&#240;&#180;q&#240;Q           > F0 B4 71 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000151F071B4F0, 320 bytes long.
 Data: <&#208;Xs&#240;Q     s&#240;Q   > D0 58 73 F0 51 01 00 00 00 0D 73 F0 51 01 00 00 
{274} normal block at 0x00000151F07356F0, 16 bytes long.
 Data: < ds&#240;Q           > 90 64 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000151F0735380, 16 bytes long.
 Data: <hds&#240;Q           > 68 64 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000151F0730CA0, 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 0x00000151F0735830, 16 bytes long.
 Data: <@ds&#240;Q           > 40 64 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000151F0730BE0, 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 0x00000151F0735B50, 16 bytes long.
 Data: < cs&#240;Q           > 88 63 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000151F07355B0, 16 bytes long.
 Data: <`cs&#240;Q           > 60 63 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000151F07357E0, 16 bytes long.
 Data: <8cs&#240;Q           > 38 63 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000151F0735560, 16 bytes long.
 Data: < cs&#240;Q           > 10 63 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000151F07352E0, 16 bytes long.
 Data: <&#232;bs&#240;Q           > E8 62 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000151F0735740, 16 bytes long.
 Data: <&#192;bs&#240;Q           > C0 62 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000151F0735E70, 16 bytes long.
 Data: < Fs&#240;Q           > 80 46 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000151F0734680, 40 bytes long.
 Data: <p^s&#240;Q    KN&#242;Q   > 70 5E 73 F0 51 01 00 00 00 4B 4E F2 51 01 00 00 
{260} normal block at 0x00000151F0735B00, 16 bytes long.
 Data: <&#160;bs&#240;Q           > A0 62 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000151F07354C0, 16 bytes long.
 Data: <xbs&#240;Q           > 78 62 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000151F07310C0, 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 0x00000151F0735AB0, 16 bytes long.
 Data: <Pbs&#240;Q           > 50 62 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000151F0736250, 992 bytes long.
 Data: <&#176;Zs&#240;Q   &#192; s&#240;Q   > B0 5A 73 F0 51 01 00 00 C0 10 73 F0 51 01 00 00 
{92} normal block at 0x00000151F0731360, 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 0x00000151F072DAC0, 16 bytes long.
 Data: <  s&#240;Q           > 90 06 73 F0 51 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000151F0730690, 40 bytes long.
 Data: <&#192;&#218;r&#240;Q   ` s&#240;Q   > C0 DA 72 F0 51 01 00 00 60 13 73 F0 51 01 00 00 
{69} normal block at 0x00000151F072D4D0, 16 bytes long.
 Data: < &#234;B>&#246;           > 80 EA 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000151F072D660, 16 bytes long.
 Data: <@&#233;B>&#246;           > 40 E9 42 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000151F072D7A0, 16 bytes long.
 Data: <&#248;W?>&#246;           > F8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000151F072D160, 16 bytes long.
 Data: <&#216;W?>&#246;           > D8 57 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000151F072D2F0, 16 bytes long.
 Data: <P ?>&#246;           > 50 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000151F072D250, 16 bytes long.
 Data: <0 ?>&#246;           > 30 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000151F072D5C0, 16 bytes long.
 Data: <&#224; ?>&#246;           > E0 02 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000151F072D200, 16 bytes long.
 Data: <  ?>&#246;           > 10 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000151F072D020, 16 bytes long.
 Data: <p ?>&#246;           > 70 04 3F 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000151F072CFD0, 16 bytes long.
 Data: < &#192;=>&#246;           > 18 C0 3D 3E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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