Task 38606056

Name TYK2_A16_A04_r0_1-QUICO_ATM_OpenFF_TYK2-0-6-RND1413_0
Workunit 31559868
Created 14 Apr 2026, 7:40:37 UTC
Sent 14 Apr 2026, 7:42:03 UTC
Report deadline 19 Apr 2026, 7:42:03 UTC
Received 14 Apr 2026, 13:15:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642776
Run time 5 hours 32 min 58 sec
CPU time 5 hours 0 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 31,078.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 704.75 MB
Peak swap size 13.00 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
09:44:00 (29736): wrapper (7.9.26016): starting
09:44:00 (29736): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A04_0.pdb
QB_A16_A04_0.xml
QB_A16_A04.inpcrd
QB_A16_A04_input.yaml
QB_A16_A04.pdb
QB_A16_A04.prmtop
QB_A16_A04_sys.xml
run.bat
run.sh
09:44:02 (29736): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:44:02 (29736): 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\8\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\8\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
15:15:07 (29736): C:/Windows/system32/cmd.exe exited; CPU time 18027.000000
15:15:07 (29736): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 316861471 bytes.
Dumping objects ->
{3835318} normal block at 0x000001FF72D6DE00, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x000001FF72D6D850, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835296} normal block at 0x000001FF72D6D770, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835285} normal block at 0x000001FF72D6DFC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835274} normal block at 0x000001FF706A4DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835243} normal block at 0x000001FF72DBA3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835232} normal block at 0x000001FF72DCEE20, 102 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) : {3835229} normal block at 0x000001FF70699150, 8 bytes long.
 Data: <  cp&#255;   > 00 00 63 70 FF 01 00 00 
{3834583} normal block at 0x000001FF72DCF3A0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001FF70699880, 8 bytes long.
 Data: <&#176;&#159;lp&#255;   > B0 9F 6C 70 FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001FF70691DC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001FF7069A8E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001FF706A6770, 16 bytes long.
 Data: <Xujp&#255;           > 58 75 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001FF706A6D10, 16 bytes long.
 Data: <0ujp&#255;           > 30 75 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FF706A2140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001FF706A68B0, 16 bytes long.
 Data: < ujp&#255;           > 08 75 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF706A6F90, 16 bytes long.
 Data: <&#224;tjp&#255;           > E0 74 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF706A65E0, 16 bytes long.
 Data: <&#184;tjp&#255;           > B8 74 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001FF706A6EA0, 16 bytes long.
 Data: < tjp&#255;           > 90 74 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF706A4A90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001FF706A6950, 16 bytes long.
 Data: <x ip&#255;           > 78 07 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF706A29E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001FF706A6450, 16 bytes long.
 Data: <P ip&#255;           > 50 07 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF706A6C20, 16 bytes long.
 Data: <( ip&#255;           > 28 07 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FF706A6B30, 16 bytes long.
 Data: <  ip&#255;           > 00 07 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001FF706A6E50, 16 bytes long.
 Data: <&#216; ip&#255;           > D8 06 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF706A6EF0, 16 bytes long.
 Data: <&#176; ip&#255;           > B0 06 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF706A69F0, 16 bytes long.
 Data: <  ip&#255;           > 88 06 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF706A2C20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001FF706A6400, 16 bytes long.
 Data: <` ip&#255;           > 60 06 69 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF70690660, 320 bytes long.
 Data: < djp&#255;    ,jp&#255;   > 00 64 6A 70 FF 01 00 00 20 2C 6A 70 FF 01 00 00 
{280} normal block at 0x000001FF706A64A0, 16 bytes long.
 Data: <ptjp&#255;           > 70 74 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FF706A6E00, 16 bytes long.
 Data: <Htjp&#255;           > 48 74 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF706A2680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001FF706A63B0, 16 bytes long.
 Data: < tjp&#255;           > 20 74 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF706A2260, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001FF706A6860, 16 bytes long.
 Data: <hsjp&#255;           > 68 73 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001FF706A6810, 16 bytes long.
 Data: <@sjp&#255;           > 40 73 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF706A69A0, 16 bytes long.
 Data: < sjp&#255;           > 18 73 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FF706A7030, 16 bytes long.
 Data: <&#240;rjp&#255;           > F0 72 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF706A6360, 16 bytes long.
 Data: <&#200;rjp&#255;           > C8 72 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF706A6590, 16 bytes long.
 Data: <&#160;rjp&#255;           > A0 72 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF706A6BD0, 16 bytes long.
 Data: < Qjp&#255;           > 20 51 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF706A5120, 40 bytes long.
 Data: <&#208;kjp&#255;   &#176;&#163;&#219;r&#255;   > D0 6B 6A 70 FF 01 00 00 B0 A3 DB 72 FF 01 00 00 
{266} normal block at 0x000001FF706A6D60, 16 bytes long.
 Data: < rjp&#255;           > 80 72 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF706A6B80, 16 bytes long.
 Data: <Xrjp&#255;           > 58 72 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF706A1FC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001FF706A6DB0, 16 bytes long.
 Data: <0rjp&#255;           > 30 72 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF706A7230, 992 bytes long.
 Data: <&#176;mjp&#255;   &#192; jp&#255;   > B0 6D 6A 70 FF 01 00 00 C0 1F 6A 70 FF 01 00 00 
{98} normal block at 0x000001FF706A2560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001FF70699BF0, 16 bytes long.
 Data: <&#240;Njp&#255;           > F0 4E 6A 70 FF 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001FF706A4EF0, 40 bytes long.
 Data: <&#240;&#155;ip&#255;   `%jp&#255;   > F0 9B 69 70 FF 01 00 00 60 25 6A 70 FF 01 00 00 
{75} normal block at 0x000001FF70699D80, 16 bytes long.
 Data: < &#234;V-&#246;           > 80 EA 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001FF70699100, 16 bytes long.
 Data: <@&#233;V-&#246;           > 40 E9 56 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001FF70699380, 16 bytes long.
 Data: <&#248;WS-&#246;           > F8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001FF706990B0, 16 bytes long.
 Data: <&#216;WS-&#246;           > D8 57 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FF70699920, 16 bytes long.
 Data: <P S-&#246;           > 50 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF70698F20, 16 bytes long.
 Data: <0 S-&#246;           > 30 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF70699B50, 16 bytes long.
 Data: <&#224; S-&#246;           > E0 02 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF70699830, 16 bytes long.
 Data: <  S-&#246;           > 10 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF70699060, 16 bytes long.
 Data: <p S-&#246;           > 70 04 53 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF70699AB0, 16 bytes long.
 Data: < &#192;Q-&#246;           > 18 C0 51 2D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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