Task 38618276

Name TYK2_A08_A09_r0_3-QUICO_ATM_OpenFF_TYK2-5-6-RND0201_0
Workunit 31569795
Created 18 Apr 2026, 11:25:26 UTC
Sent 18 Apr 2026, 11:25:31 UTC
Report deadline 23 Apr 2026, 11:25:31 UTC
Received 18 Apr 2026, 16:35:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 4 hours 30 min 43 sec
CPU time 4 hours 30 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 678.45 MB
Peak swap size 6.85 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:04:30 (41896): wrapper (7.9.26016): starting
07:04:30 (41896): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
07:04:31 (41896): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:04:31 (41896): 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\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 'C:\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
11:34:34 (41896): C:/Windows/system32/cmd.exe exited; CPU time 16209.640625
11:34:34 (41896): 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: 312799645 bytes.
Dumping objects ->
{3835570} normal block at 0x000001D9BA481170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001D9BA481090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001D9BA4812C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001D9BA4811E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001D9BA480990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001D9BA56EF90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835482} normal block at 0x000001D9B89BCD50, 8 bytes long.
 Data: <  &#147;&#184;&#217;   > 00 00 93 B8 D9 01 00 00 
{3833973} normal block at 0x000001D9B89BC760, 8 bytes long.
 Data: < ^a&#186;&#217;   > 10 5E 61 BA D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001D9B89B30F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001D9B89AF700, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001D9B89C8470, 16 bytes long.
 Data: <(&#139;&#156;&#184;&#217;           > 28 8B 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001D9B89C8290, 16 bytes long.
 Data: < &#139;&#156;&#184;&#217;           > 00 8B 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D9B89C27C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001D9B89C8650, 16 bytes long.
 Data: <&#216;&#138;&#156;&#184;&#217;           > D8 8A 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D9B89C8380, 16 bytes long.
 Data: <&#176;&#138;&#156;&#184;&#217;           > B0 8A 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D9B89C84C0, 16 bytes long.
 Data: < &#138;&#156;&#184;&#217;           > 88 8A 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D9B89C7C50, 16 bytes long.
 Data: <`&#138;&#156;&#184;&#217;           > 60 8A 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D9B89C4330, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001D9B89C8240, 16 bytes long.
 Data: <&#184;'&#155;&#184;&#217;           > B8 27 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D9B89C1DA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001D9B89C8600, 16 bytes long.
 Data: < '&#155;&#184;&#217;           > 90 27 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D9B89C81F0, 16 bytes long.
 Data: <h'&#155;&#184;&#217;           > 68 27 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D9B89C7C00, 16 bytes long.
 Data: <@'&#155;&#184;&#217;           > 40 27 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D9B89C7B10, 16 bytes long.
 Data: < '&#155;&#184;&#217;           > 18 27 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D9B89C8420, 16 bytes long.
 Data: <&#240;&&#155;&#184;&#217;           > F0 26 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D9B89C86F0, 16 bytes long.
 Data: <&#200;&&#155;&#184;&#217;           > C8 26 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D9B89C1EC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001D9B89C80B0, 16 bytes long.
 Data: <&#160;&&#155;&#184;&#217;           > A0 26 9B B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9B89B26A0, 320 bytes long.
 Data: <&#176; &#156;&#184;&#217;   &#192; &#156;&#184;&#217;   > B0 80 9C B8 D9 01 00 00 C0 1E 9C B8 D9 01 00 00 
{282} normal block at 0x000001D9B89C7AC0, 16 bytes long.
 Data: <@&#138;&#156;&#184;&#217;           > 40 8A 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D9B89C7A20, 16 bytes long.
 Data: < &#138;&#156;&#184;&#217;           > 18 8A 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9B89C26A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001D9B89C7A70, 16 bytes long.
 Data: <&#240;&#137;&#156;&#184;&#217;           > F0 89 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D9B89C2580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001D9B89C7E30, 16 bytes long.
 Data: <8&#137;&#156;&#184;&#217;           > 38 89 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9B89C81A0, 16 bytes long.
 Data: < &#137;&#156;&#184;&#217;           > 10 89 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D9B89C7DE0, 16 bytes long.
 Data: <&#232; &#156;&#184;&#217;           > E8 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D9B89C7840, 16 bytes long.
 Data: <&#192; &#156;&#184;&#217;           > C0 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D9B89C8060, 16 bytes long.
 Data: <  &#156;&#184;&#217;           > 98 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D9B89C8150, 16 bytes long.
 Data: <p &#156;&#184;&#217;           > 70 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D9B89C7930, 16 bytes long.
 Data: <PB&#156;&#184;&#217;           > 50 42 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D9B89C4250, 40 bytes long.
 Data: <0y&#156;&#184;&#217;    &#239;V&#186;&#217;   > 30 79 9C B8 D9 01 00 00 90 EF 56 BA D9 01 00 00 
{268} normal block at 0x000001D9B89C7D40, 16 bytes long.
 Data: <P &#156;&#184;&#217;           > 50 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D9B89C7BB0, 16 bytes long.
 Data: <( &#156;&#184;&#217;           > 28 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D9B89C20A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001D9B89C83D0, 16 bytes long.
 Data: <  &#156;&#184;&#217;           > 00 88 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D9B89C8800, 992 bytes long.
 Data: <&#208;&#131;&#156;&#184;&#217;   &#160; &#156;&#184;&#217;   > D0 83 9C B8 D9 01 00 00 A0 20 9C B8 D9 01 00 00 
{100} normal block at 0x000001D9B89C1F20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001D9B89BC710, 16 bytes long.
 Data: <&#192;B&#156;&#184;&#217;           > C0 42 9C B8 D9 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001D9B89C42C0, 40 bytes long.
 Data: < &#199;&#155;&#184;&#217;     &#156;&#184;&#217;   > 10 C7 9B B8 D9 01 00 00 20 1F 9C B8 D9 01 00 00 
{77} normal block at 0x000001D9B89BC5D0, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001D9B89BCDA0, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 01 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001D9B89BC170, 16 bytes long.
 Data: <&#248;W&#254; &#246;           > F8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001D9B89BC6C0, 16 bytes long.
 Data: <&#216;W&#254; &#246;           > D8 57 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D9B89BCD00, 16 bytes long.
 Data: <P &#254; &#246;           > 50 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D9B89BCFD0, 16 bytes long.
 Data: <0 &#254; &#246;           > 30 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D9B89BCB70, 16 bytes long.
 Data: <&#224; &#254; &#246;           > E0 02 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D9B89BCE90, 16 bytes long.
 Data: <  &#254; &#246;           > 10 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D9B89BCF30, 16 bytes long.
 Data: <p &#254; &#246;           > 70 04 FE 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D9B89BC260, 16 bytes long.
 Data: < &#192;&#252; &#246;           > 18 C0 FC 1A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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