Task 38613403

Name TYK2_A04_A14_r0_1-QUICO_ATM_OpenFF_TYK2-4-6-RND3615_3
Workunit 31563434
Created 16 Apr 2026, 19:37:14 UTC
Sent 16 Apr 2026, 19:37:23 UTC
Report deadline 21 Apr 2026, 19:37:23 UTC
Received 17 Apr 2026, 17:30:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 472232
Run time 12 hours 3 min 42 sec
CPU time 12 hours 2 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,701.12 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 591.95 MB
Peak swap size 3.64 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>7.16.5</core_client_version>
<![CDATA[
<stderr_txt>
00:26:17 (24160): wrapper (7.9.26016): starting
00:26:17 (24160): 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
00:26:19 (24160): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:26:19 (24160): 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
12:27:44 (24160): C:/Windows/system32/cmd.exe exited; CPU time 43345.562500
12:27:44 (24160): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 620122930 bytes.
Dumping objects ->
{3835279} normal block at 0x00000292742B10C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x00000292742B0DB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000292742B1910, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835246} normal block at 0x00000292742B1A60, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000292742B0D40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835204} normal block at 0x000002927440C240, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x0000029274435350, 85 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) : {3835190} normal block at 0x00000292729370C0, 8 bytes long.
 Data: <   r&#146;   > 00 00 8F 72 92 02 00 00 
{3834550} normal block at 0x0000029274435A30, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000029272936C60, 8 bytes long.
 Data: <0&#233;+t&#146;   > 30 E9 2B 74 92 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000029272940C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002927293D740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000029272942970, 16 bytes long.
 Data: <&#168;B&#148;r&#146;           > A8 42 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000292729420B0, 16 bytes long.
 Data: < B&#148;r&#146;           > 80 42 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002927293C170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000029272942600, 16 bytes long.
 Data: <XB&#148;r&#146;           > 58 42 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000292729428D0, 16 bytes long.
 Data: <0B&#148;r&#146;           > 30 42 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000292729424C0, 16 bytes long.
 Data: < B&#148;r&#146;           > 08 42 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029272942A10, 16 bytes long.
 Data: <&#224;A&#148;r&#146;           > E0 41 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002927293DF00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000029272941C50, 16 bytes long.
 Data: <h&#182;&#146;r&#146;           > 68 B6 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002927293C6B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000292729422E0, 16 bytes long.
 Data: <@&#182;&#146;r&#146;           > 40 B6 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029272942920, 16 bytes long.
 Data: < &#182;&#146;r&#146;           > 18 B6 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029272942470, 16 bytes long.
 Data: <&#240;&#181;&#146;r&#146;           > F0 B5 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029272941D40, 16 bytes long.
 Data: <&#200;&#181;&#146;r&#146;           > C8 B5 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029272942830, 16 bytes long.
 Data: <&#160;&#181;&#146;r&#146;           > A0 B5 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029272942100, 16 bytes long.
 Data: <x&#181;&#146;r&#146;           > 78 B5 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002927293C0B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000029272942510, 16 bytes long.
 Data: <P&#181;&#146;r&#146;           > 50 B5 92 72 92 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002927292B550, 320 bytes long.
 Data: < %&#148;r&#146;   &#176;&#192;&#147;r&#146;   > 10 25 94 72 92 02 00 00 B0 C0 93 72 92 02 00 00 
{273} normal block at 0x0000029272942060, 16 bytes long.
 Data: <&#192;A&#148;r&#146;           > C0 41 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000029272942290, 16 bytes long.
 Data: < A&#148;r&#146;           > 98 41 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002927293BDB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000029272942380, 16 bytes long.
 Data: <pA&#148;r&#146;           > 70 41 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002927293BED0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000029272942240, 16 bytes long.
 Data: <&#184;@&#148;r&#146;           > B8 40 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029272941ED0, 16 bytes long.
 Data: < @&#148;r&#146;           > 90 40 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000292729421F0, 16 bytes long.
 Data: <h@&#148;r&#146;           > 68 40 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029272941C00, 16 bytes long.
 Data: <@@&#148;r&#146;           > 40 40 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000292729427E0, 16 bytes long.
 Data: < @&#148;r&#146;           > 18 40 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029272942420, 16 bytes long.
 Data: <&#240;?&#148;r&#146;           > F0 3F 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029272942AB0, 16 bytes long.
 Data: <&#208;&#227;&#147;r&#146;           > D0 E3 93 72 92 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002927293E3D0, 40 bytes long.
 Data: <&#176;*&#148;r&#146;   @&#194;@t&#146;   > B0 2A 94 72 92 02 00 00 40 C2 40 74 92 02 00 00 
{259} normal block at 0x00000292729429C0, 16 bytes long.
 Data: <&#208;?&#148;r&#146;           > D0 3F 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000029272942330, 16 bytes long.
 Data: <&#168;?&#148;r&#146;           > A8 3F 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002927293BE10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000029272942010, 16 bytes long.
 Data: < ?&#148;r&#146;           > 80 3F 94 72 92 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000029272943F80, 992 bytes long.
 Data: <  &#148;r&#146;    &#190;&#147;r&#146;   > 10 20 94 72 92 02 00 00 10 BE 93 72 92 02 00 00 
{91} normal block at 0x000002927293BB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000029272937250, 16 bytes long.
 Data: < &#226;&#147;r&#146;           > 80 E2 93 72 92 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002927293E280, 40 bytes long.
 Data: <Pr&#147;r&#146;   p&#187;&#147;r&#146;   > 50 72 93 72 92 02 00 00 70 BB 93 72 92 02 00 00 
{68} normal block at 0x0000029272937A70, 16 bytes long.
 Data: < &#234;6K&#246;           > 80 EA 36 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029272936F30, 16 bytes long.
 Data: <@&#233;6K&#246;           > 40 E9 36 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000292729378E0, 16 bytes long.
 Data: <&#248;W3K&#246;           > F8 57 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029272936EE0, 16 bytes long.
 Data: <&#216;W3K&#246;           > D8 57 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029272937A20, 16 bytes long.
 Data: <P 3K&#246;           > 50 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029272937570, 16 bytes long.
 Data: <0 3K&#246;           > 30 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000292729376B0, 16 bytes long.
 Data: <&#224; 3K&#246;           > E0 02 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029272937660, 16 bytes long.
 Data: <  3K&#246;           > 10 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029272937430, 16 bytes long.
 Data: <p 3K&#246;           > 70 04 33 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029272937020, 16 bytes long.
 Data: < &#192;1K&#246;           > 18 C0 31 4B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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