Task 38611592

Name TYK2_A08_A09_r0_5-QUICO_ATM_OpenFF_TYK2-3-6-RND6172_1
Workunit 31564284
Created 15 Apr 2026, 21:10:52 UTC
Sent 15 Apr 2026, 21:10:57 UTC
Report deadline 20 Apr 2026, 21:10:57 UTC
Received 16 Apr 2026, 14:55:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 553519
Run time 6 hours 51 min 15 sec
CPU time 6 hours 51 min 15 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,653.56 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 681.41 MB
Peak swap size 12.84 GB
Peak disk usage 3.38 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
23:22:11 (31620): wrapper (7.9.26016): starting
23:22:11 (31620): 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
23:22:13 (31620): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:22:13 (31620): 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
06:07:45 (31620): C:/Windows/system32/cmd.exe exited; CPU time 24675.218750
06:07:45 (31620): 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: 433591049 bytes.
Dumping objects ->
{3835291} normal block at 0x000001EA104C1250, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x000001EA104C08B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x000001EA104C07D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835258} normal block at 0x000001EA104C1090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x000001EA104C12C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835216} normal block at 0x000001EA1056BCD0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x000001EA0E9986D0, 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) : {3835202} normal block at 0x000001EA0E967A20, 8 bytes long.
 Data: <  &#147; &#234;   > 00 00 93 0E EA 01 00 00 
{3834560} normal block at 0x000001EA0E998940, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001EA0E967AC0, 8 bytes long.
 Data: <P g &#234;   > 50 99 67 10 EA 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001EA0E971380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001EA0E95B3E0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001EA0E973310, 16 bytes long.
 Data: <&#232;;&#151; &#234;           > E8 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EA0E972B90, 16 bytes long.
 Data: <&#192;;&#151; &#234;           > C0 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EA0E96DEF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001EA0E972910, 16 bytes long.
 Data: < ;&#151; &#234;           > 98 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EA0E972BE0, 16 bytes long.
 Data: <p;&#151; &#234;           > 70 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EA0E972730, 16 bytes long.
 Data: <H;&#151; &#234;           > 48 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EA0E973270, 16 bytes long.
 Data: < ;&#151; &#234;           > 20 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001EA0E96C8A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001EA0E9726E0, 16 bytes long.
 Data: < &#188;&#149; &#234;           > 08 BC 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001EA0E96E2B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001EA0E972C80, 16 bytes long.
 Data: <&#224;&#187;&#149; &#234;           > E0 BB 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001EA0E973220, 16 bytes long.
 Data: <&#184;&#187;&#149; &#234;           > B8 BB 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EA0E972870, 16 bytes long.
 Data: < &#187;&#149; &#234;           > 90 BB 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001EA0E972690, 16 bytes long.
 Data: <h&#187;&#149; &#234;           > 68 BB 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EA0E9731D0, 16 bytes long.
 Data: <@&#187;&#149; &#234;           > 40 BB 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EA0E973180, 16 bytes long.
 Data: < &#187;&#149; &#234;           > 18 BB 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EA0E96DDD0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001EA0E972F00, 16 bytes long.
 Data: <&#240;&#186;&#149; &#234;           > F0 BA 95 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EA0E95BAF0, 320 bytes long.
 Data: < /&#151; &#234;   &#208;&#221;&#150; &#234;   > 00 2F 97 0E EA 01 00 00 D0 DD 96 0E EA 01 00 00 
{271} normal block at 0x000001EA0E972E10, 16 bytes long.
 Data: < ;&#151; &#234;           > 00 3B 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EA0E972640, 16 bytes long.
 Data: <&#216;:&#151; &#234;           > D8 3A 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EA0E96DC50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001EA0E973130, 16 bytes long.
 Data: <&#176;:&#151; &#234;           > B0 3A 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EA0E96DE90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001EA0E972DC0, 16 bytes long.
 Data: <&#248;9&#151; &#234;           > F8 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001EA0E972B40, 16 bytes long.
 Data: <&#208;9&#151; &#234;           > D0 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EA0E972EB0, 16 bytes long.
 Data: <&#168;9&#151; &#234;           > A8 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001EA0E9730E0, 16 bytes long.
 Data: < 9&#151; &#234;           > 80 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001EA0E972500, 16 bytes long.
 Data: <X9&#151; &#234;           > 58 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001EA0E972550, 16 bytes long.
 Data: <09&#151; &#234;           > 30 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001EA0E9728C0, 16 bytes long.
 Data: <&#208;&#202;&#150; &#234;           > D0 CA 96 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001EA0E96CAD0, 40 bytes long.
 Data: <&#192;(&#151; &#234;   &#208;&#188;V &#234;   > C0 28 97 0E EA 01 00 00 D0 BC 56 10 EA 01 00 00 
{257} normal block at 0x000001EA0E972960, 16 bytes long.
 Data: < 9&#151; &#234;           > 10 39 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001EA0E972820, 16 bytes long.
 Data: <&#232;8&#151; &#234;           > E8 38 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001EA0E96E190, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001EA0E972FA0, 16 bytes long.
 Data: <&#192;8&#151; &#234;           > C0 38 97 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001EA0E9738C0, 992 bytes long.
 Data: <&#160;/&#151; &#234;    &#225;&#150; &#234;   > A0 2F 97 0E EA 01 00 00 90 E1 96 0E EA 01 00 00 
{89} normal block at 0x000001EA0E96E490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001EA0E968420, 16 bytes long.
 Data: < &#197;&#150; &#234;           > 20 C5 96 0E EA 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001EA0E96C520, 40 bytes long.
 Data: < &#132;&#150; &#234;    &#228;&#150; &#234;   > 20 84 96 0E EA 01 00 00 90 E4 96 0E EA 01 00 00 
{66} normal block at 0x000001EA0E967ED0, 16 bytes long.
 Data: < &#234; l&#247;           > 80 EA 01 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001EA0E968510, 16 bytes long.
 Data: <@&#233; l&#247;           > 40 E9 01 6C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001EA0E9680B0, 16 bytes long.
 Data: <&#248;W&#254;k&#247;           > F8 57 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001EA0E967750, 16 bytes long.
 Data: <&#216;W&#254;k&#247;           > D8 57 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001EA0E9684C0, 16 bytes long.
 Data: <P &#254;k&#247;           > 50 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001EA0E967840, 16 bytes long.
 Data: <0 &#254;k&#247;           > 30 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001EA0E968330, 16 bytes long.
 Data: <&#224; &#254;k&#247;           > E0 02 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001EA0E967F20, 16 bytes long.
 Data: <  &#254;k&#247;           > 10 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001EA0E968290, 16 bytes long.
 Data: <p &#254;k&#247;           > 70 04 FE 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001EA0E968240, 16 bytes long.
 Data: < &#192;&#252;k&#247;           > 18 C0 FC 6B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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