Task 38613009

Name TYK2_A11_A08_r0_4-QUICO_ATM_OpenFF_TYK2-4-6-RND1766_0
Workunit 31565559
Created 16 Apr 2026, 14:41:59 UTC
Sent 16 Apr 2026, 14:42:00 UTC
Report deadline 21 Apr 2026, 14:42:00 UTC
Received 17 Apr 2026, 21:28:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649917
Run time 3 hours 7 min 45 sec
CPU time 3 hours 7 min 45 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,484.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.89 MB
Peak swap size 9.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:24:32 (552): wrapper (7.9.26016): starting
20:24:32 (552): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
20:24:33 (552): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:24:33 (552): 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
23:28:16 (552): C:/Windows/system32/cmd.exe exited; CPU time 11265.562500
23:28:16 (552): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 205560889 bytes.
Dumping objects ->
{3835526} normal block at 0x000002B52D158D20, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x000002B52D1589A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x000002B52D158C40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x000002B52D1593B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x000002B52D159180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x000002B52EF038B0, 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) : {3835438} normal block at 0x000002B52D12D630, 8 bytes long.
 Data: <  e-&#181;   > 00 00 65 2D B5 02 00 00 
{3833963} normal block at 0x000002B52D12D770, 8 bytes long.
 Data: <&#224;&#234; -&#181;   > E0 EA 20 2D B5 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002B52D120A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002B52D121F50, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002B52D135E10, 16 bytes long.
 Data: <&#248;f -&#181;           > F8 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002B52D135C80, 16 bytes long.
 Data: <&#208;f -&#181;           > D0 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002B52D131730, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002B52D136180, 16 bytes long.
 Data: <&#168;f -&#181;           > A8 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002B52D135C30, 16 bytes long.
 Data: < f -&#181;           > 80 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002B52D135AF0, 16 bytes long.
 Data: <Xf -&#181;           > 58 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002B52D135780, 16 bytes long.
 Data: <0f -&#181;           > 30 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002B52D12F8A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002B52D135AA0, 16 bytes long.
 Data: < &#237; -&#181;           > 98 ED 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B52D1313D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002B52D135DC0, 16 bytes long.
 Data: <p&#237; -&#181;           > 70 ED 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B52D135BE0, 16 bytes long.
 Data: <H&#237; -&#181;           > 48 ED 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002B52D135A50, 16 bytes long.
 Data: < &#237; -&#181;           > 20 ED 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B52D135640, 16 bytes long.
 Data: <&#248;&#236; -&#181;           > F8 EC 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B52D135EB0, 16 bytes long.
 Data: <&#208;&#236; -&#181;           > D0 EC 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B52D135B90, 16 bytes long.
 Data: <&#168;&#236; -&#181;           > A8 EC 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B52D1316D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002B52D1359B0, 16 bytes long.
 Data: < &#236; -&#181;           > 80 EC 11 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B52D11EC80, 320 bytes long.
 Data: <&#176;Y -&#181;   &#208;  -&#181;   > B0 59 13 2D B5 02 00 00 D0 16 13 2D B5 02 00 00 
{277} normal block at 0x000002B52D135E60, 16 bytes long.
 Data: < f -&#181;           > 10 66 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002B52D135690, 16 bytes long.
 Data: <&#232;e -&#181;           > E8 65 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B52D1309B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002B52D1358C0, 16 bytes long.
 Data: <&#192;e -&#181;           > C0 65 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B52D130B90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002B52D135870, 16 bytes long.
 Data: < e -&#181;           > 08 65 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B52D135960, 16 bytes long.
 Data: <&#224;d -&#181;           > E0 64 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B52D136220, 16 bytes long.
 Data: <&#184;d -&#181;           > B8 64 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002B52D136360, 16 bytes long.
 Data: < d -&#181;           > 90 64 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B52D1355F0, 16 bytes long.
 Data: <hd -&#181;           > 68 64 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002B52D135820, 16 bytes long.
 Data: <@d -&#181;           > 40 64 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B52D1355A0, 16 bytes long.
 Data: <`&#243; -&#181;           > 60 F3 12 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002B52D12F360, 40 bytes long.
 Data: <&#160;U -&#181;   &#176;8&#240;.&#181;   > A0 55 13 2D B5 02 00 00 B0 38 F0 2E B5 02 00 00 
{263} normal block at 0x000002B52D135CD0, 16 bytes long.
 Data: < d -&#181;           > 20 64 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002B52D135730, 16 bytes long.
 Data: <&#248;c -&#181;           > F8 63 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B52D131250, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002B52D135910, 16 bytes long.
 Data: <&#208;c -&#181;           > D0 63 13 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B52D1363D0, 992 bytes long.
 Data: < Y -&#181;   P  -&#181;   > 10 59 13 2D B5 02 00 00 50 12 13 2D B5 02 00 00 
{95} normal block at 0x000002B52D130FB0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002B52D12CF00, 16 bytes long.
 Data: < &#246; -&#181;           > 00 F6 12 2D B5 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002B52D12F600, 40 bytes long.
 Data: < &#207; -&#181;   &#176;  -&#181;   > 00 CF 12 2D B5 02 00 00 B0 0F 13 2D B5 02 00 00 
{72} normal block at 0x000002B52D12DC20, 16 bytes long.
 Data: < &#234;&#190;&#131;&#247;           > 80 EA BE 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002B52D12D900, 16 bytes long.
 Data: <@&#233;&#190;&#131;&#247;           > 40 E9 BE 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002B52D12D1D0, 16 bytes long.
 Data: <&#248;W&#187;&#131;&#247;           > F8 57 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002B52D12DA90, 16 bytes long.
 Data: <&#216;W&#187;&#131;&#247;           > D8 57 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002B52D12D2C0, 16 bytes long.
 Data: <P &#187;&#131;&#247;           > 50 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002B52D12D9A0, 16 bytes long.
 Data: <0 &#187;&#131;&#247;           > 30 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002B52D12D0E0, 16 bytes long.
 Data: <&#224; &#187;&#131;&#247;           > E0 02 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002B52D12D450, 16 bytes long.
 Data: <  &#187;&#131;&#247;           > 10 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002B52D12DBD0, 16 bytes long.
 Data: <p &#187;&#131;&#247;           > 70 04 BB 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002B52D12DB80, 16 bytes long.
 Data: < &#192;&#185;&#131;&#247;           > 18 C0 B9 83 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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