Task 38620956

Name TYK2_A11_A16_r0_3-QUICO_ATM_OpenFF_TYK2-3-6-RND8948_1
Workunit 31571011
Created 19 Apr 2026, 14:06:09 UTC
Sent 19 Apr 2026, 14:06:13 UTC
Report deadline 24 Apr 2026, 14:06:13 UTC
Received 20 Apr 2026, 13:45:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 616757
Run time 8 hours 35 min 43 sec
CPU time 8 hours 35 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,215.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 632.93 MB
Peak swap size 12.87 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:23:02 (11108): wrapper (7.9.26016): starting
07:23:02 (11108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A16_0.pdb
QB_A11_A16_0.xml
QB_A11_A16.inpcrd
QB_A11_A16_input.yaml
QB_A11_A16.pdb
QB_A11_A16.prmtop
QB_A11_A16_sys.xml
run.bat
run.sh
07:23:03 (11108): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:23:03 (11108): 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\4\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\4\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
15:44:48 (11108): C:/Windows/system32/cmd.exe exited; CPU time 30943.687500
15:44:48 (11108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 404408895 bytes.
Dumping objects ->
{3835268} normal block at 0x00000282951A7660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835257} normal block at 0x00000282951A7740, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x00000282951A7C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x00000282951A8310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000282951A7AC0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x0000028296DF6560, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835182} normal block at 0x0000028296E0DCC0, 102 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) : {3835179} normal block at 0x00000282951789E0, 8 bytes long.
 Data: <   &#149;&#130;   > 00 00 0E 95 82 02 00 00 
{3834555} normal block at 0x0000028296E0D320, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x0000028295178C60, 8 bytes long.
 Data: <&#176; &#209;&#150;&#130;   > B0 00 D1 96 82 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000028295183250, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002829516D380, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x00000282951841A0, 16 bytes long.
 Data: <HS &#149;&#130;           > 48 53 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000282951841F0, 16 bytes long.
 Data: < S &#149;&#130;           > 20 53 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002829517EF90, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x0000028295184CE0, 16 bytes long.
 Data: <&#248;R &#149;&#130;           > F8 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028295184330, 16 bytes long.
 Data: <&#208;R &#149;&#130;           > D0 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028295184C90, 16 bytes long.
 Data: <&#168;R &#149;&#130;           > A8 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028295184100, 16 bytes long.
 Data: < R &#149;&#130;           > 80 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002829517D000, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x0000028295184A10, 16 bytes long.
 Data: <x[ &#149;&#130;           > 78 5B 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002829517EF30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x0000028295184C40, 16 bytes long.
 Data: <P[ &#149;&#130;           > 50 5B 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000028295184790, 16 bytes long.
 Data: <([ &#149;&#130;           > 28 5B 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028295184510, 16 bytes long.
 Data: < [ &#149;&#130;           > 00 5B 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000282951840B0, 16 bytes long.
 Data: <&#216;Z &#149;&#130;           > D8 5A 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000282951849C0, 16 bytes long.
 Data: <&#176;Z &#149;&#130;           > B0 5A 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028295184060, 16 bytes long.
 Data: < Z &#149;&#130;           > 88 5A 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002829517EE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x0000028295184D80, 16 bytes long.
 Data: <`Z &#149;&#130;           > 60 5A 16 95 82 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028295165A60, 320 bytes long.
 Data: < M &#149;&#130;   p&#238; &#149;&#130;   > 80 4D 18 95 82 02 00 00 70 EE 17 95 82 02 00 00 
{269} normal block at 0x0000028295184740, 16 bytes long.
 Data: <`R &#149;&#130;           > 60 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000282951842E0, 16 bytes long.
 Data: <8R &#149;&#130;           > 38 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002829517E450, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x0000028295184EC0, 16 bytes long.
 Data: < R &#149;&#130;           > 10 52 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002829517E810, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x0000028295184880, 16 bytes long.
 Data: <XQ &#149;&#130;           > 58 51 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000028295184B00, 16 bytes long.
 Data: <0Q &#149;&#130;           > 30 51 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028295184F10, 16 bytes long.
 Data: < Q &#149;&#130;           > 08 51 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028295184150, 16 bytes long.
 Data: <&#224;P &#149;&#130;           > E0 50 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000028295184600, 16 bytes long.
 Data: <&#184;P &#149;&#130;           > B8 50 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028295184FB0, 16 bytes long.
 Data: < P &#149;&#130;           > 90 50 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000028295184E70, 16 bytes long.
 Data: <`&#205; &#149;&#130;           > 60 CD 17 95 82 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002829517CD60, 40 bytes long.
 Data: <pN &#149;&#130;   `e&#223;&#150;&#130;   > 70 4E 18 95 82 02 00 00 60 65 DF 96 82 02 00 00 
{255} normal block at 0x0000028295184970, 16 bytes long.
 Data: <pP &#149;&#130;           > 70 50 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000028295184F60, 16 bytes long.
 Data: <HP &#149;&#130;           > 48 50 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002829517E330, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x0000028295184E20, 16 bytes long.
 Data: < P &#149;&#130;           > 20 50 18 95 82 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000028295185020, 992 bytes long.
 Data: < N &#149;&#130;   0&#227; &#149;&#130;   > 20 4E 18 95 82 02 00 00 30 E3 17 95 82 02 00 00 
{87} normal block at 0x000002829517E7B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x00000282951784E0, 16 bytes long.
 Data: <&#208;&#205; &#149;&#130;           > D0 CD 17 95 82 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002829517CDD0, 40 bytes long.
 Data: <&#224;&#132; &#149;&#130;   &#176;&#231; &#149;&#130;   > E0 84 17 95 82 02 00 00 B0 E7 17 95 82 02 00 00 
{64} normal block at 0x0000028295178620, 16 bytes long.
 Data: < &#234;hd&#247;           > 80 EA 68 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028295178D50, 16 bytes long.
 Data: <@&#233;hd&#247;           > 40 E9 68 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000028295179020, 16 bytes long.
 Data: <&#248;Wed&#247;           > F8 57 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000282951783F0, 16 bytes long.
 Data: <&#216;Wed&#247;           > D8 57 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000028295178490, 16 bytes long.
 Data: <P ed&#247;           > 50 04 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000028295178300, 16 bytes long.
 Data: <0 ed&#247;           > 30 04 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000282951782B0, 16 bytes long.
 Data: <&#224; ed&#247;           > E0 02 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000028295178440, 16 bytes long.
 Data: <  ed&#247;           > 10 04 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000282951780D0, 16 bytes long.
 Data: <p ed&#247;           > 70 04 65 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000028295178800, 16 bytes long.
 Data: < &#192;cd&#247;           > 18 C0 63 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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