Task 38623831

Name TYK2_A08_A14_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND0990_1
Workunit 31574203
Created 22 Apr 2026, 0:43:42 UTC
Sent 22 Apr 2026, 0:43:45 UTC
Report deadline 27 Apr 2026, 0:43:45 UTC
Received 22 Apr 2026, 6:04:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 618582
Run time 4 hours 39 min 50 sec
CPU time 4 hours 39 min 50 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 216.56 MB
Peak swap size 13.13 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
18:26:03 (4032): wrapper (7.9.26016): starting
18:26:03 (4032): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
18:26:05 (4032): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:26:05 (4032): 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\1\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\1\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
23:01:41 (4032): C:/Windows/system32/cmd.exe exited; CPU time 16790.906250
23:01:41 (4032): called boinc_finish(0)
0 bytes in 0 Free Blocks.
566 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: 218692677 bytes.
Dumping objects ->
{3835322} normal block at 0x0000016A663C3C40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000016A663C35B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000016A663C3850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000016A646B5070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000016A646B5000, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000016A66338050, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000016A66260810, 155 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) : {3835233} normal block at 0x0000016A646ADFA0, 8 bytes long.
 Data: <  bdj   > 00 00 62 64 6A 01 00 00 
{3834585} normal block at 0x0000016A662602D0, 155 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 0x0000016A646AD8C0, 8 bytes long.
 Data: < &#215;idj   > 80 D7 69 64 6A 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000016A646A0B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000016A646A24D0, 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 0x0000016A646B6310, 16 bytes long.
 Data: < jkdj           > 18 6A 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000016A646B6630, 16 bytes long.
 Data: <&#240;ikdj           > F0 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000016A646B0F10, 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 0x0000016A646B65E0, 16 bytes long.
 Data: <&#200;ikdj           > C8 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016A646B62C0, 16 bytes long.
 Data: <&#160;ikdj           > A0 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000016A646B5AA0, 16 bytes long.
 Data: <xikdj           > 78 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000016A646B6040, 16 bytes long.
 Data: <Pikdj           > 50 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000016A646B5230, 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 0x0000016A646B6270, 16 bytes long.
 Data: <&#216;&#242;idj           > D8 F2 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000016A646B1270, 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 0x0000016A646B59B0, 16 bytes long.
 Data: <&#176;&#242;idj           > B0 F2 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000016A646B6450, 16 bytes long.
 Data: < &#242;idj           > 88 F2 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000016A646B5780, 16 bytes long.
 Data: <`&#242;idj           > 60 F2 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000016A646B5820, 16 bytes long.
 Data: <8&#242;idj           > 38 F2 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000016A646B64F0, 16 bytes long.
 Data: < &#242;idj           > 10 F2 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000016A646B5AF0, 16 bytes long.
 Data: <&#232;&#241;idj           > E8 F1 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000016A646B0FD0, 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 0x0000016A646B5960, 16 bytes long.
 Data: <&#192;&#241;idj           > C0 F1 69 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016A6469F1C0, 320 bytes long.
 Data: <`Ykdj   &#208; kdj   > 60 59 6B 64 6A 01 00 00 D0 0F 6B 64 6A 01 00 00 
{276} normal block at 0x0000016A646B6180, 16 bytes long.
 Data: <0ikdj           > 30 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016A646B6220, 16 bytes long.
 Data: < ikdj           > 08 69 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016A646B10F0, 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 0x0000016A646B60E0, 16 bytes long.
 Data: <&#224;hkdj           > E0 68 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000016A646B0DF0, 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 0x0000016A646B5DC0, 16 bytes long.
 Data: <(hkdj           > 28 68 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016A646B63B0, 16 bytes long.
 Data: < hkdj           > 00 68 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000016A646B5CD0, 16 bytes long.
 Data: <&#216;gkdj           > D8 67 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000016A646B5E60, 16 bytes long.
 Data: <&#176;gkdj           > B0 67 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000016A646B5730, 16 bytes long.
 Data: < gkdj           > 88 67 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000016A646B6360, 16 bytes long.
 Data: <`gkdj           > 60 67 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000016A646B61D0, 16 bytes long.
 Data: <&#192;Qkdj           > C0 51 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000016A646B51C0, 40 bytes long.
 Data: <&#208;akdj   P 3fj   > D0 61 6B 64 6A 01 00 00 50 80 33 66 6A 01 00 00 
{262} normal block at 0x0000016A646B5A00, 16 bytes long.
 Data: <@gkdj           > 40 67 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016A646B6090, 16 bytes long.
 Data: < gkdj           > 18 67 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000016A646B11B0, 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 0x0000016A646B6680, 16 bytes long.
 Data: <&#240;fkdj           > F0 66 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000016A646B66F0, 992 bytes long.
 Data: < fkdj   &#176; kdj   > 80 66 6B 64 6A 01 00 00 B0 11 6B 64 6A 01 00 00 
{94} normal block at 0x0000016A646B0F70, 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 0x0000016A646AD0A0, 16 bytes long.
 Data: <&#208;Tkdj           > D0 54 6B 64 6A 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000016A646B54D0, 40 bytes long.
 Data: <&#160;&#208;jdj   p kdj   > A0 D0 6A 64 6A 01 00 00 70 0F 6B 64 6A 01 00 00 
{71} normal block at 0x0000016A646AD690, 16 bytes long.
 Data: < &#234;&#193; &#247;           > 80 EA C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000016A646ADE60, 16 bytes long.
 Data: <@&#233;&#193; &#247;           > 40 E9 C1 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000016A646AD320, 16 bytes long.
 Data: <&#248;W&#190; &#247;           > F8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000016A646AD870, 16 bytes long.
 Data: <&#216;W&#190; &#247;           > D8 57 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000016A646AD6E0, 16 bytes long.
 Data: <P &#190; &#247;           > 50 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000016A646AD550, 16 bytes long.
 Data: <0 &#190; &#247;           > 30 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000016A646AD5F0, 16 bytes long.
 Data: <&#224; &#190; &#247;           > E0 02 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000016A646ADCD0, 16 bytes long.
 Data: <  &#190; &#247;           > 10 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016A646AD500, 16 bytes long.
 Data: <p &#190; &#247;           > 70 04 BE 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016A646AD050, 16 bytes long.
 Data: < &#192;&#188; &#247;           > 18 C0 BC 8F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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