Task 38620137

Name TYK2_A04_A14_r0_5-QUICO_ATM_OpenFF_TYK2-2-6-RND3345_1
Workunit 31571337
Created 19 Apr 2026, 5:48:06 UTC
Sent 19 Apr 2026, 5:48:11 UTC
Report deadline 24 Apr 2026, 5:48:11 UTC
Received 20 Apr 2026, 8:47:38 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603594
Run time 4 hours 4 min 46 sec
CPU time 4 hours 2 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,487.68 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 664.19 MB
Peak swap size 6.92 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:04:36 (35664): wrapper (7.9.26016): starting
17:04:36 (35664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
17:04:37 (35664): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:04:37 (35664): 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 'D:\ProgramData\BOINC\slots\0\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 'D:\ProgramData\BOINC\slots\0\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
21:08:52 (35664): C:/Windows/system32/cmd.exe exited; CPU time 14560.703125
21:08:52 (35664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 305957873 bytes.
Dumping objects ->
{3835567} normal block at 0x000002BB2DBC0990, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835556} normal block at 0x000002BB2DBC0A70, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835545} normal block at 0x000002BB2DBC0BC0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835534} normal block at 0x000002BB2DBC0E60, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835523} normal block at 0x000002BB2DBC1090, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835492} normal block at 0x000002BB2DD44590, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835479} normal block at 0x000002BB2C04E030, 8 bytes long.
 Data: <  `,&#187;   > 00 00 60 2C BB 02 00 00 
{3833969} normal block at 0x000002BB2C04DE50, 8 bytes long.
 Data: <&#176;[&#218;-&#187;   > B0 5B DA 2D BB 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002BB2C041E00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002BB2C03F860, 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 0x000002BB2C055DB0, 16 bytes long.
 Data: < n ,&#187;           > 18 6E 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002BB2C056940, 16 bytes long.
 Data: <&#240;m ,&#187;           > F0 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002BB2C04FC30, 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 0x000002BB2C0569E0, 16 bytes long.
 Data: <&#200;m ,&#187;           > C8 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002BB2C056530, 16 bytes long.
 Data: <&#160;m ,&#187;           > A0 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BB2C055D10, 16 bytes long.
 Data: <xm ,&#187;           > 78 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002BB2C055EA0, 16 bytes long.
 Data: <Pm ,&#187;           > 50 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BB2C051D10, 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 0x000002BB2C055E50, 16 bytes long.
 Data: <&#216;  ,&#187;           > D8 05 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002BB2C04FE70, 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 0x000002BB2C056710, 16 bytes long.
 Data: <&#176;  ,&#187;           > B0 05 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BB2C055E00, 16 bytes long.
 Data: <   ,&#187;           > 88 05 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BB2C055FE0, 16 bytes long.
 Data: <`  ,&#187;           > 60 05 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002BB2C0568F0, 16 bytes long.
 Data: <8  ,&#187;           > 38 05 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BB2C055CC0, 16 bytes long.
 Data: <   ,&#187;           > 10 05 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002BB2C055F90, 16 bytes long.
 Data: <&#232;  ,&#187;           > E8 04 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002BB2C050050, 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 0x000002BB2C055C70, 16 bytes long.
 Data: <&#192;  ,&#187;           > C0 04 04 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BB2C0404C0, 320 bytes long.
 Data: <p\ ,&#187;   P  ,&#187;   > 70 5C 05 2C BB 02 00 00 50 00 05 2C BB 02 00 00 
{280} normal block at 0x000002BB2C0561C0, 16 bytes long.
 Data: <0m ,&#187;           > 30 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BB2C056490, 16 bytes long.
 Data: < m ,&#187;           > 08 6D 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BB2C04FCF0, 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 0x000002BB2C056620, 16 bytes long.
 Data: <&#224;l ,&#187;           > E0 6C 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002BB2C050170, 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 0x000002BB2C0564E0, 16 bytes long.
 Data: <(l ,&#187;           > 28 6C 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002BB2C055F40, 16 bytes long.
 Data: < l ,&#187;           > 00 6C 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BB2C0566C0, 16 bytes long.
 Data: <&#216;k ,&#187;           > D8 6B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BB2C055C20, 16 bytes long.
 Data: <&#176;k ,&#187;           > B0 6B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002BB2C056440, 16 bytes long.
 Data: < k ,&#187;           > 88 6B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BB2C056080, 16 bytes long.
 Data: <`k ,&#187;           > 60 6B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BB2C055BD0, 16 bytes long.
 Data: <&#176;  ,&#187;           > B0 18 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BB2C0518B0, 40 bytes long.
 Data: <&#208;[ ,&#187;    E&#212;-&#187;   > D0 5B 05 2C BB 02 00 00 90 45 D4 2D BB 02 00 00 
{266} normal block at 0x000002BB2C056300, 16 bytes long.
 Data: <@k ,&#187;           > 40 6B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BB2C056850, 16 bytes long.
 Data: < k ,&#187;           > 18 6B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BB2C04F750, 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 0x000002BB2C0563F0, 16 bytes long.
 Data: <&#240;j ,&#187;           > F0 6A 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BB2C056AF0, 992 bytes long.
 Data: <&#240;c ,&#187;   P&#247; ,&#187;   > F0 63 05 2C BB 02 00 00 50 F7 04 2C BB 02 00 00 
{98} normal block at 0x000002BB2C0504D0, 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 0x000002BB2C04DE00, 16 bytes long.
 Data: <&#192;  ,&#187;           > C0 1B 05 2C BB 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002BB2C051BC0, 40 bytes long.
 Data: < &#222; ,&#187;   &#208;  ,&#187;   > 00 DE 04 2C BB 02 00 00 D0 04 05 2C BB 02 00 00 
{75} normal block at 0x000002BB2C04D720, 16 bytes long.
 Data: < &#234;k&#137;&#247;           > 80 EA 6B 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002BB2C04D680, 16 bytes long.
 Data: <@&#233;k&#137;&#247;           > 40 E9 6B 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002BB2C04DF90, 16 bytes long.
 Data: <&#248;Wh&#137;&#247;           > F8 57 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002BB2C04DD60, 16 bytes long.
 Data: <&#216;Wh&#137;&#247;           > D8 57 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002BB2C04D810, 16 bytes long.
 Data: <P h&#137;&#247;           > 50 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002BB2C04E260, 16 bytes long.
 Data: <0 h&#137;&#247;           > 30 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002BB2C04D9F0, 16 bytes long.
 Data: <&#224; h&#137;&#247;           > E0 02 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BB2C04DEA0, 16 bytes long.
 Data: <  h&#137;&#247;           > 10 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BB2C04D4A0, 16 bytes long.
 Data: <p h&#137;&#247;           > 70 04 68 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BB2C04DDB0, 16 bytes long.
 Data: < &#192;f&#137;&#247;           > 18 C0 66 89 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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