Task 38602055

Name TYK2_A11_A08_r0_3-QUICO_ATM_GAFF2_NAGL_TYK2-4-5-RND3412_1
Workunit 31556517
Created 9 Apr 2026, 20:47:55 UTC
Sent 9 Apr 2026, 20:48:03 UTC
Report deadline 14 Apr 2026, 20:48:03 UTC
Received 10 Apr 2026, 8:00:36 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638290
Run time 3 hours 33 min 45 sec
CPU time 3 hours 23 min 30 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 720.59 MB
Peak swap size 13.05 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:26:13 (47632): wrapper (7.9.26016): starting
00:26:13 (47632): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
00:26:14 (47632): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:26:14 (47632): 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
03:59:05 (47632): C:/Windows/system32/cmd.exe exited; CPU time 12210.812500
03:59:05 (47632): 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: 289313733 bytes.
Dumping objects ->
{3835270} normal block at 0x000001EA7942C570, 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 0x000001EA777A4860, 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 0x000001EA777A48D0, 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 0x000001EA777A4B00, 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 0x000001EA777A4CC0, 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 0x000001EA7947A520, 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 0x000001EA77809DE0, 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 0x000001EA7779D1B0, 8 bytes long.
 Data: <  &#183;w&#234;   > 00 00 B7 77 EA 01 00 00 
{3834563} normal block at 0x000001EA7780A870, 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 0x000001EA7779D110, 8 bytes long.
 Data: < GMy&#234;   > 80 47 4D 79 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001EA77790640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EA77791C20, 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 0x000001EA777A5790, 16 bytes long.
 Data: <(ezw&#234;           > 28 65 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EA777A5650, 16 bytes long.
 Data: < ezw&#234;           > 00 65 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA777A1370, 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 0x000001EA777A5740, 16 bytes long.
 Data: <&#216;dzw&#234;           > D8 64 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA777A60F0, 16 bytes long.
 Data: <&#176;dzw&#234;           > B0 64 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA777A55B0, 16 bytes long.
 Data: < dzw&#234;           > 88 64 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EA777A5600, 16 bytes long.
 Data: <`dzw&#234;           > 60 64 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA777A46A0, 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 0x000001EA777A5830, 16 bytes long.
 Data: <h yw&#234;           > 68 16 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA777A0E90, 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 0x000001EA777A5FB0, 16 bytes long.
 Data: <@ yw&#234;           > 40 16 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA777A5560, 16 bytes long.
 Data: <  yw&#234;           > 18 16 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EA777A5510, 16 bytes long.
 Data: <&#240; yw&#234;           > F0 15 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EA777A5A60, 16 bytes long.
 Data: <&#200; yw&#234;           > C8 15 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA777A5D80, 16 bytes long.
 Data: <&#160; yw&#234;           > A0 15 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA777A5330, 16 bytes long.
 Data: <x yw&#234;           > 78 15 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA777A12B0, 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 0x000001EA777A60A0, 16 bytes long.
 Data: <P yw&#234;           > 50 15 79 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA77791550, 320 bytes long.
 Data: <&#160;`zw&#234;   &#176; zw&#234;   > A0 60 7A 77 EA 01 00 00 B0 12 7A 77 EA 01 00 00 
{274} normal block at 0x000001EA777A5B50, 16 bytes long.
 Data: <@dzw&#234;           > 40 64 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EA777A5AB0, 16 bytes long.
 Data: < dzw&#234;           > 18 64 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA777A1130, 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 0x000001EA777A5E20, 16 bytes long.
 Data: <&#240;czw&#234;           > F0 63 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA777A0E30, 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 0x000001EA777A5920, 16 bytes long.
 Data: <8czw&#234;           > 38 63 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001EA777A5F10, 16 bytes long.
 Data: < czw&#234;           > 10 63 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA777A5EC0, 16 bytes long.
 Data: <&#232;bzw&#234;           > E8 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EA777A5B00, 16 bytes long.
 Data: <&#192;bzw&#234;           > C0 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA777A54C0, 16 bytes long.
 Data: < bzw&#234;           > 98 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA777A5470, 16 bytes long.
 Data: <pbzw&#234;           > 70 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA777A57E0, 16 bytes long.
 Data: <PLzw&#234;           > 50 4C 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA777A4C50, 40 bytes long.
 Data: <&#224;Wzw&#234;    &#165;Gy&#234;   > E0 57 7A 77 EA 01 00 00 20 A5 47 79 EA 01 00 00 
{260} normal block at 0x000001EA777A5CE0, 16 bytes long.
 Data: <Pbzw&#234;           > 50 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA777A5C90, 16 bytes long.
 Data: <(bzw&#234;           > 28 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA777A0EF0, 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 0x000001EA777A5C40, 16 bytes long.
 Data: < bzw&#234;           > 00 62 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EA777A6200, 992 bytes long.
 Data: <@\zw&#234;   &#240; zw&#234;   > 40 5C 7A 77 EA 01 00 00 F0 0E 7A 77 EA 01 00 00 
{92} normal block at 0x000001EA777A1430, 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 0x000001EA7779D7F0, 16 bytes long.
 Data: <@ zw&#234;           > 40 06 7A 77 EA 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001EA777A0640, 40 bytes long.
 Data: <&#240;&#215;yw&#234;   0 zw&#234;   > F0 D7 79 77 EA 01 00 00 30 14 7A 77 EA 01 00 00 
{69} normal block at 0x000001EA7779D930, 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 0x000001EA7779D020, 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 0x000001EA7779DBB0, 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 0x000001EA7779CFD0, 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 0x000001EA7779CF80, 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 0x000001EA7779D980, 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 0x000001EA7779CF30, 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 0x000001EA7779D2F0, 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 0x000001EA7779DD90, 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 0x000001EA7779D9D0, 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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