Task 38612424

Name TYK2_A03_A04_r0_1-QUICO_ATM_OpenFF_TYK2-3-6-RND7018_1
Workunit 31564192
Created 16 Apr 2026, 7:07:38 UTC
Sent 16 Apr 2026, 7:07:45 UTC
Report deadline 21 Apr 2026, 7:07:45 UTC
Received 16 Apr 2026, 20:21:59 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608298
Run time 4 hours 0 min 24 sec
CPU time 4 hours 0 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,507.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.89 MB
Peak swap size 9.92 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:22:48 (30468): wrapper (7.9.26016): starting
19:22:48 (30468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A04_0.pdb
QB_A03_A04_0.xml
QB_A03_A04.inpcrd
QB_A03_A04_input.yaml
QB_A03_A04.pdb
QB_A03_A04.prmtop
QB_A03_A04_sys.xml
run.bat
run.sh
19:22:49 (30468): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:22:49 (30468): 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
23:21:33 (30468): C:/Windows/system32/cmd.exe exited; CPU time 14424.500000
23:21:33 (30468): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 225915683 bytes.
Dumping objects ->
{3835593} normal block at 0x0000021BBCBD7940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835582} normal block at 0x0000021BBCBD74E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835571} normal block at 0x0000021BBCBD7C50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835560} normal block at 0x0000021BBCBD7630, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x0000021BBAD47980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835518} normal block at 0x0000021BBCB4E2E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835507} normal block at 0x0000021BBAD350B0, 255 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) : {3835504} normal block at 0x0000021BBAD3E570, 8 bytes long.
 Data: <  "&#187;    > 00 00 22 BB 1B 02 00 00 
{3834720} normal block at 0x0000021BBAD34E30, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000021BBAD3E4D0, 8 bytes long.
 Data: <&#160; &#182;&#188;    > A0 1E B6 BC 1B 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000021BBAD347F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021BBAD35CF0, 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 0x0000021BBAD49F60, 16 bytes long.
 Data: < &#166;&#212;&#186;            > 18 A6 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021BBAD49A10, 16 bytes long.
 Data: <&#240;&#165;&#212;&#186;            > F0 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021BBAD43190, 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 0x0000021BBAD4A190, 16 bytes long.
 Data: <&#200;&#165;&#212;&#186;            > C8 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021BBAD499C0, 16 bytes long.
 Data: <&#160;&#165;&#212;&#186;            > A0 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021BBAD49C90, 16 bytes long.
 Data: <x&#165;&#212;&#186;            > 78 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021BBAD49970, 16 bytes long.
 Data: <P&#165;&#212;&#186;            > 50 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021BBAD47AD0, 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 0x0000021BBAD49920, 16 bytes long.
 Data: < @&#211;&#186;            > 18 40 D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021BBAD43AF0, 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 0x0000021BBAD49830, 16 bytes long.
 Data: <&#240;?&#211;&#186;            > F0 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021BBAD49380, 16 bytes long.
 Data: <&#200;?&#211;&#186;            > C8 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021BBAD4A0A0, 16 bytes long.
 Data: <&#160;?&#211;&#186;            > A0 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021BBAD49F10, 16 bytes long.
 Data: <x?&#211;&#186;            > 78 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021BBAD49880, 16 bytes long.
 Data: <P?&#211;&#186;            > 50 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021BBAD4A000, 16 bytes long.
 Data: <(?&#211;&#186;            > 28 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021BBAD43130, 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 0x0000021BBAD497E0, 16 bytes long.
 Data: < ?&#211;&#186;            > 00 3F D3 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021BBAD33F00, 320 bytes long.
 Data: <&#224;&#151;&#212;&#186;    01&#212;&#186;    > E0 97 D4 BA 1B 02 00 00 30 31 D4 BA 1B 02 00 00 
{277} normal block at 0x0000021BBAD49D80, 16 bytes long.
 Data: <0&#165;&#212;&#186;            > 30 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021BBAD49740, 16 bytes long.
 Data: < &#165;&#212;&#186;            > 08 A5 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021BBAD437F0, 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 0x0000021BBAD4A050, 16 bytes long.
 Data: <&#224;&#164;&#212;&#186;            > E0 A4 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021BBAD435B0, 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 0x0000021BBAD49790, 16 bytes long.
 Data: <(&#164;&#212;&#186;            > 28 A4 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021BBAD49E70, 16 bytes long.
 Data: < &#164;&#212;&#186;            > 00 A4 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021BBAD49510, 16 bytes long.
 Data: <&#216;&#163;&#212;&#186;            > D8 A3 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021BBAD496A0, 16 bytes long.
 Data: <&#176;&#163;&#212;&#186;            > B0 A3 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021BBAD49600, 16 bytes long.
 Data: < &#163;&#212;&#186;            > 88 A3 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021BBAD49E20, 16 bytes long.
 Data: <`&#163;&#212;&#186;            > 60 A3 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021BBAD49B50, 16 bytes long.
 Data: <Pw&#212;&#186;            > 50 77 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021BBAD47750, 40 bytes long.
 Data: <P&#155;&#212;&#186;    &#224;&#226;&#180;&#188;    > 50 9B D4 BA 1B 02 00 00 E0 E2 B4 BC 1B 02 00 00 
{263} normal block at 0x0000021BBAD4A1E0, 16 bytes long.
 Data: <@&#163;&#212;&#186;            > 40 A3 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021BBAD49EC0, 16 bytes long.
 Data: < &#163;&#212;&#186;            > 18 A3 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021BBAD433D0, 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 0x0000021BBAD493D0, 16 bytes long.
 Data: <&#240;&#162;&#212;&#186;            > F0 A2 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021BBAD4A2F0, 992 bytes long.
 Data: <&#208;&#147;&#212;&#186;    &#208;3&#212;&#186;    > D0 93 D4 BA 1B 02 00 00 D0 33 D4 BA 1B 02 00 00 
{95} normal block at 0x0000021BBAD43010, 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 0x0000021BBAD3DBC0, 16 bytes long.
 Data: <&#224;v&#212;&#186;            > E0 76 D4 BA 1B 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000021BBAD476E0, 40 bytes long.
 Data: <&#192;&#219;&#211;&#186;     0&#212;&#186;    > C0 DB D3 BA 1B 02 00 00 10 30 D4 BA 1B 02 00 00 
{72} normal block at 0x0000021BBAD3E930, 16 bytes long.
 Data: <&#128;&#234;&#154;&#237;&#246;           > 80 EA 9A ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021BBAD3E250, 16 bytes long.
 Data: <@&#233;&#154;&#237;&#246;           > 40 E9 9A ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021BBAD3E070, 16 bytes long.
 Data: <&#248;W&#151;&#237;&#246;           > F8 57 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021BBAD3E200, 16 bytes long.
 Data: <&#216;W&#151;&#237;&#246;           > D8 57 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021BBAD3E430, 16 bytes long.
 Data: <P &#151;&#237;&#246;           > 50 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021BBAD3DA80, 16 bytes long.
 Data: <0 &#151;&#237;&#246;           > 30 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021BBAD3E340, 16 bytes long.
 Data: <&#224; &#151;&#237;&#246;           > E0 02 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021BBAD3E3E0, 16 bytes long.
 Data: <  &#151;&#237;&#246;           > 10 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021BBAD3E0C0, 16 bytes long.
 Data: <p &#151;&#237;&#246;           > 70 04 97 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021BBAD3E2F0, 16 bytes long.
 Data: < &#192;&#149;&#237;&#246;           > 18 C0 95 ED F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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