Task 38610962

Name TYK2_A08_A03_r0_1-QUICO_ATM_OpenFF_TYK2-3-6-RND9670_0
Workunit 31563768
Created 15 Apr 2026, 14:37:29 UTC
Sent 15 Apr 2026, 14:37:35 UTC
Report deadline 20 Apr 2026, 14:37:35 UTC
Received 16 Apr 2026, 2:31:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649650
Run time 7 hours 31 min 29 sec
CPU time 7 hours 1 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.93 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.66 MB
Peak swap size 12.94 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
13:38:29 (18368): wrapper (7.9.26016): starting
13:38:29 (18368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A03_0.pdb
QB_A08_A03_0.xml
QB_A08_A03.inpcrd
QB_A08_A03_input.yaml
QB_A08_A03.pdb
QB_A08_A03.prmtop
QB_A08_A03_sys.xml
run.bat
run.sh
13:38:30 (18368): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:38:30 (18368): 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\1\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\1\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
21:09:15 (18368): C:/Windows/system32/cmd.exe exited; CPU time 25269.531250
21:09:15 (18368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 337081843 bytes.
Dumping objects ->
{3835566} normal block at 0x000002647AC23E20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000002647AC23AA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000002647AC23C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000002647AC238E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000002647AC239C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000002647C9BAE30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000002647AC0D5D0, 235 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) : {3835477} normal block at 0x000002647AC1D800, 8 bytes long.
 Data: <  &#190;zd   > 00 00 BE 7A 64 02 00 00 
{3834701} normal block at 0x000002647AC0D700, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002647AC1D7B0, 8 bytes long.
 Data: <p&#234;&#207;zd   > 70 EA CF 7A 64 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002647AC112A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002647AC11AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002647AC24E10, 16 bytes long.
 Data: <&#232;[&#194;zd           > E8 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002647AC24D70, 16 bytes long.
 Data: <&#192;[&#194;zd           > C0 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002647AC21000, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002647AC25130, 16 bytes long.
 Data: < [&#194;zd           > 98 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002647AC25450, 16 bytes long.
 Data: <p[&#194;zd           > 70 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002647AC24AF0, 16 bytes long.
 Data: <H[&#194;zd           > 48 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002647AC24C30, 16 bytes long.
 Data: < [&#194;zd           > 20 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002647AC0E0D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002647AC24D20, 16 bytes long.
 Data: < &#240;&#192;zd           > 08 F0 C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002647AC20880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002647AC24B40, 16 bytes long.
 Data: <&#224;&#239;&#192;zd           > E0 EF C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002647AC24AA0, 16 bytes long.
 Data: <&#184;&#239;&#192;zd           > B8 EF C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002647AC247D0, 16 bytes long.
 Data: < &#239;&#192;zd           > 90 EF C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002647AC25360, 16 bytes long.
 Data: <h&#239;&#192;zd           > 68 EF C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002647AC250E0, 16 bytes long.
 Data: <@&#239;&#192;zd           > 40 EF C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002647AC25400, 16 bytes long.
 Data: < &#239;&#192;zd           > 18 EF C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002647AC206A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000002647AC24B90, 16 bytes long.
 Data: <&#240;&#238;&#192;zd           > F0 EE C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002647AC0EEF0, 320 bytes long.
 Data: < K&#194;zd   &#160; &#194;zd   > 90 4B C2 7A 64 02 00 00 A0 06 C2 7A 64 02 00 00 
{272} normal block at 0x000002647AC24C80, 16 bytes long.
 Data: < [&#194;zd           > 00 5B C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002647AC245A0, 16 bytes long.
 Data: <&#216;Z&#194;zd           > D8 5A C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002647AC20520, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002647AC24960, 16 bytes long.
 Data: <&#176;Z&#194;zd           > B0 5A C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002647AC20EE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002647AC24910, 16 bytes long.
 Data: <&#248;Y&#194;zd           > F8 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002647AC24E60, 16 bytes long.
 Data: <&#208;Y&#194;zd           > D0 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002647AC25310, 16 bytes long.
 Data: <&#168;Y&#194;zd           > A8 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002647AC252C0, 16 bytes long.
 Data: < Y&#194;zd           > 80 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002647AC25270, 16 bytes long.
 Data: <XY&#194;zd           > 58 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002647AC248C0, 16 bytes long.
 Data: <0Y&#194;zd           > 30 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002647AC24550, 16 bytes long.
 Data: <@&#225;&#192;zd           > 40 E1 C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002647AC0E140, 40 bytes long.
 Data: <PE&#194;zd   0&#174;&#155;|d   > 50 45 C2 7A 64 02 00 00 30 AE 9B 7C 64 02 00 00 
{258} normal block at 0x000002647AC24780, 16 bytes long.
 Data: < Y&#194;zd           > 10 59 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002647AC24CD0, 16 bytes long.
 Data: <&#232;X&#194;zd           > E8 58 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002647AC20DC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002647AC25090, 16 bytes long.
 Data: <&#192;X&#194;zd           > C0 58 C2 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002647AC258C0, 992 bytes long.
 Data: < P&#194;zd   &#192; &#194;zd   > 90 50 C2 7A 64 02 00 00 C0 0D C2 7A 64 02 00 00 
{90} normal block at 0x000002647AC20700, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002647AC1D8A0, 16 bytes long.
 Data: < &#235;&#192;zd           > 80 EB C0 7A 64 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002647AC0EB80, 40 bytes long.
 Data: <&#160;&#216;&#193;zd     &#194;zd   > A0 D8 C1 7A 64 02 00 00 00 07 C2 7A 64 02 00 00 
{67} normal block at 0x000002647AC1D210, 16 bytes long.
 Data: < &#234; &#241;&#247;           > 80 EA 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002647AC1D760, 16 bytes long.
 Data: <@&#233; &#241;&#247;           > 40 E9 10 F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002647AC1D300, 16 bytes long.
 Data: <&#248;W &#241;&#247;           > F8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002647AC1CD10, 16 bytes long.
 Data: <&#216;W &#241;&#247;           > D8 57 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002647AC1DA80, 16 bytes long.
 Data: <P  &#241;&#247;           > 50 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002647AC1CF90, 16 bytes long.
 Data: <0  &#241;&#247;           > 30 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002647AC1D670, 16 bytes long.
 Data: <&#224;  &#241;&#247;           > E0 02 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002647AC1D6C0, 16 bytes long.
 Data: <   &#241;&#247;           > 10 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002647AC1CCC0, 16 bytes long.
 Data: <p  &#241;&#247;           > 70 04 0D F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002647AC1D1C0, 16 bytes long.
 Data: < &#192; &#241;&#247;           > 18 C0 0B F1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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